Entering Link 1 = C:\G09W\l1.exe PID= 9476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 18-Oct-2011 ****************************************** %chk=C:\Documents and Settings\Administrator\My Documents\SAIFFUL KAMALUDDIN\LIG AND-QD PROJECT\MAAQD\cMAAQD.chk ------------------------------------- # opt b3lyp/lanl2dz geom=connectivity ------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- MAAQD OPT --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Cd 1.35409 0.04549 1.24957 S 0.6859 -0.10827 -1.07126 Te 0.78759 0.05818 4.11155 C -1.04449 0.28254 -1.21764 Cd 3.37918 -0.01356 5.31087 C -1.4697 0.1847 -2.69454 Cd -0.59937 2.50663 4.59033 O -2.81 -0.18426 -3.02976 Cd -0.68795 -2.33431 4.61585 O -0.6377 0.42944 -3.60638 Te 4.18045 -0.0379 1.4266 Te 0.27193 2.61245 0.78433 H -1.61681 -0.40887 -0.63515 Te 0.19111 -2.49276 0.83489 H -1.2169 1.27686 -0.86197 Te 4.83302 2.25363 5.6233 H -3.05719 0.22831 -3.86059 Te 4.7688 -2.34151 5.54491 Cd 4.58205 -2.49318 2.78142 Cd 4.70254 2.35122 2.85911 Te -3.25687 2.5864 3.99289 Te 0.7976 4.84536 4.899 Te 0.61355 -4.72811 4.94389 Te -3.34762 -2.33457 4.02177 Cd 1.81249 4.31296 2.38794 Cd -2.38566 1.93271 1.45181 Cd -2.45148 -1.73828 1.47582 Cd 1.63728 -4.27321 2.42455 Cd 3.04905 4.1956 6.25445 Cd 2.91772 -4.18944 6.2521 Te 4.45439 4.84135 1.651 Te 4.20337 -4.98209 1.59598 Cd -4.23442 0.14694 4.69216 Te -3.83095 0.11054 -0.09681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.42 estimate D2E/DX2 ! ! R2 R(1,3) 2.9175 estimate D2E/DX2 ! ! R3 R(1,11) 2.8331 estimate D2E/DX2 ! ! R4 R(1,12) 2.8243 estimate D2E/DX2 ! ! R5 R(1,14) 2.8226 estimate D2E/DX2 ! ! R6 R(2,4) 1.78 estimate D2E/DX2 ! ! R7 R(3,5) 2.8565 estimate D2E/DX2 ! ! R8 R(3,7) 2.8544 estimate D2E/DX2 ! ! R9 R(3,9) 2.8558 estimate D2E/DX2 ! ! R10 R(4,6) 1.54 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(4,15) 1.07 estimate D2E/DX2 ! ! R13 R(5,16) 2.7114 estimate D2E/DX2 ! ! R14 R(5,18) 2.7212 estimate D2E/DX2 ! ! R15 R(6,8) 1.43 estimate D2E/DX2 ! ! R16 R(6,10) 1.2584 estimate D2E/DX2 ! ! R17 R(7,21) 2.725 estimate D2E/DX2 ! ! R18 R(7,22) 2.7416 estimate D2E/DX2 ! ! R19 R(8,17) 0.96 estimate D2E/DX2 ! ! R20 R(9,23) 2.7444 estimate D2E/DX2 ! ! R21 R(9,24) 2.7252 estimate D2E/DX2 ! ! R22 R(11,19) 2.8329 estimate D2E/DX2 ! ! R23 R(11,20) 2.8342 estimate D2E/DX2 ! ! R24 R(12,25) 2.7994 estimate D2E/DX2 ! ! R25 R(12,26) 2.8232 estimate D2E/DX2 ! ! R26 R(14,27) 2.8219 estimate D2E/DX2 ! ! R27 R(14,28) 2.7908 estimate D2E/DX2 ! ! R28 R(16,20) 2.769 estimate D2E/DX2 ! ! R29 R(16,29) 2.7115 estimate D2E/DX2 ! ! R30 R(18,19) 2.7739 estimate D2E/DX2 ! ! R31 R(18,30) 2.7095 estimate D2E/DX2 ! ! R32 R(19,32) 2.7827 estimate D2E/DX2 ! ! R33 R(20,31) 2.7788 estimate D2E/DX2 ! ! R34 R(21,26) 2.7647 estimate D2E/DX2 ! ! R35 R(21,33) 2.7195 estimate D2E/DX2 ! ! R36 R(22,25) 2.7602 estimate D2E/DX2 ! ! R37 R(22,29) 2.7071 estimate D2E/DX2 ! ! R38 R(23,28) 2.7572 estimate D2E/DX2 ! ! R39 R(23,30) 2.7038 estimate D2E/DX2 ! ! R40 R(24,27) 2.7641 estimate D2E/DX2 ! ! R41 R(24,33) 2.7191 estimate D2E/DX2 ! ! R42 R(25,31) 2.7932 estimate D2E/DX2 ! ! R43 R(26,34) 2.7942 estimate D2E/DX2 ! ! R44 R(27,34) 2.7918 estimate D2E/DX2 ! ! R45 R(28,32) 2.7882 estimate D2E/DX2 ! ! A1 A(2,1,3) 152.5513 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.4819 estimate D2E/DX2 ! ! A3 A(2,1,12) 78.1104 estimate D2E/DX2 ! ! A4 A(2,1,14) 71.8327 estimate D2E/DX2 ! ! A5 A(3,1,11) 97.6164 estimate D2E/DX2 ! ! A6 A(3,1,12) 94.7748 estimate D2E/DX2 ! ! A7 A(3,1,14) 93.9006 estimate D2E/DX2 ! ! A8 A(11,1,12) 114.7895 estimate D2E/DX2 ! ! A9 A(11,1,14) 113.188 estimate D2E/DX2 ! ! A10 A(12,1,14) 129.4377 estimate D2E/DX2 ! ! A11 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A12 A(1,3,5) 103.6261 estimate D2E/DX2 ! ! A13 A(1,3,7) 105.2254 estimate D2E/DX2 ! ! A14 A(1,3,9) 105.6589 estimate D2E/DX2 ! ! A15 A(5,3,7) 113.0756 estimate D2E/DX2 ! ! A16 A(5,3,9) 111.9366 estimate D2E/DX2 ! ! A17 A(7,3,9) 115.9723 estimate D2E/DX2 ! ! A18 A(2,4,6) 109.4712 estimate D2E/DX2 ! ! A19 A(2,4,13) 109.4712 estimate D2E/DX2 ! ! A20 A(2,4,15) 109.4712 estimate D2E/DX2 ! ! A21 A(6,4,13) 109.4712 estimate D2E/DX2 ! ! A22 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A23 A(13,4,15) 109.4712 estimate D2E/DX2 ! ! A24 A(3,5,16) 120.9207 estimate D2E/DX2 ! ! A25 A(3,5,18) 121.3914 estimate D2E/DX2 ! ! A26 A(16,5,18) 115.5697 estimate D2E/DX2 ! ! A27 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A28 A(4,6,10) 120.0 estimate D2E/DX2 ! ! A29 A(8,6,10) 120.0 estimate D2E/DX2 ! ! A30 A(3,7,21) 117.5289 estimate D2E/DX2 ! ! A31 A(3,7,22) 120.2001 estimate D2E/DX2 ! ! A32 A(21,7,22) 119.7774 estimate D2E/DX2 ! ! A33 A(6,8,17) 109.4712 estimate D2E/DX2 ! ! A34 A(3,9,23) 120.452 estimate D2E/DX2 ! ! A35 A(3,9,24) 117.765 estimate D2E/DX2 ! ! A36 A(23,9,24) 119.2618 estimate D2E/DX2 ! ! A37 A(1,11,19) 101.3511 estimate D2E/DX2 ! ! A38 A(1,11,20) 100.9847 estimate D2E/DX2 ! ! A39 A(19,11,20) 117.5658 estimate D2E/DX2 ! ! A40 A(1,12,25) 104.2929 estimate D2E/DX2 ! ! A41 A(1,12,26) 95.9067 estimate D2E/DX2 ! ! A42 A(25,12,26) 121.9284 estimate D2E/DX2 ! ! A43 A(1,14,27) 96.4328 estimate D2E/DX2 ! ! A44 A(1,14,28) 106.0519 estimate D2E/DX2 ! ! A45 A(27,14,28) 121.7667 estimate D2E/DX2 ! ! A46 A(5,16,20) 83.6368 estimate D2E/DX2 ! ! A47 A(5,16,29) 105.8377 estimate D2E/DX2 ! ! A48 A(20,16,29) 100.1438 estimate D2E/DX2 ! ! A49 A(5,18,19) 85.7972 estimate D2E/DX2 ! ! A50 A(5,18,30) 104.8938 estimate D2E/DX2 ! ! A51 A(19,18,30) 100.1798 estimate D2E/DX2 ! ! A52 A(11,19,18) 116.0146 estimate D2E/DX2 ! ! A53 A(11,19,32) 123.5165 estimate D2E/DX2 ! ! A54 A(18,19,32) 118.8467 estimate D2E/DX2 ! ! A55 A(11,20,16) 118.9166 estimate D2E/DX2 ! ! A56 A(11,20,31) 121.2786 estimate D2E/DX2 ! ! A57 A(16,20,31) 118.0207 estimate D2E/DX2 ! ! A58 A(7,21,26) 83.5275 estimate D2E/DX2 ! ! A59 A(7,21,33) 105.5406 estimate D2E/DX2 ! ! A60 A(26,21,33) 97.9042 estimate D2E/DX2 ! ! A61 A(7,22,25) 85.4335 estimate D2E/DX2 ! ! A62 A(7,22,29) 105.9859 estimate D2E/DX2 ! ! A63 A(25,22,29) 95.9356 estimate D2E/DX2 ! ! A64 A(9,23,28) 85.5811 estimate D2E/DX2 ! ! A65 A(9,23,30) 106.7502 estimate D2E/DX2 ! ! A66 A(28,23,30) 95.3253 estimate D2E/DX2 ! ! A67 A(9,24,27) 83.3596 estimate D2E/DX2 ! ! A68 A(9,24,33) 105.3345 estimate D2E/DX2 ! ! A69 A(27,24,33) 97.8131 estimate D2E/DX2 ! ! A70 A(12,25,22) 115.8462 estimate D2E/DX2 ! ! A71 A(12,25,31) 118.9659 estimate D2E/DX2 ! ! A72 A(22,25,31) 123.4559 estimate D2E/DX2 ! ! A73 A(12,26,21) 117.195 estimate D2E/DX2 ! ! A74 A(12,26,34) 120.8564 estimate D2E/DX2 ! ! A75 A(21,26,34) 120.0399 estimate D2E/DX2 ! ! A76 A(14,27,24) 117.0724 estimate D2E/DX2 ! ! A77 A(14,27,34) 120.7855 estimate D2E/DX2 ! ! A78 A(24,27,34) 120.0995 estimate D2E/DX2 ! ! A79 A(14,28,23) 115.6791 estimate D2E/DX2 ! ! A80 A(14,28,32) 118.0245 estimate D2E/DX2 ! ! A81 A(23,28,32) 124.8422 estimate D2E/DX2 ! ! A82 A(16,29,22) 127.0524 estimate D2E/DX2 ! ! A83 A(18,30,23) 126.2837 estimate D2E/DX2 ! ! A84 A(20,31,25) 78.4771 estimate D2E/DX2 ! ! A85 A(19,32,28) 76.7761 estimate D2E/DX2 ! ! A86 A(21,33,24) 129.6439 estimate D2E/DX2 ! ! A87 A(26,34,27) 82.1882 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 21.319 estimate D2E/DX2 ! ! D2 D(11,1,2,4) -168.26 estimate D2E/DX2 ! ! D3 D(12,1,2,4) -55.9252 estimate D2E/DX2 ! ! D4 D(14,1,2,4) 82.8661 estimate D2E/DX2 ! ! D5 D(2,1,3,5) 171.0203 estimate D2E/DX2 ! ! D6 D(2,1,3,7) -70.0365 estimate D2E/DX2 ! ! D7 D(2,1,3,9) 53.1697 estimate D2E/DX2 ! ! D8 D(11,1,3,5) 0.1272 estimate D2E/DX2 ! ! D9 D(11,1,3,7) 119.0704 estimate D2E/DX2 ! ! D10 D(11,1,3,9) -117.7234 estimate D2E/DX2 ! ! D11 D(12,1,3,5) -115.7002 estimate D2E/DX2 ! ! D12 D(12,1,3,7) 3.243 estimate D2E/DX2 ! ! D13 D(12,1,3,9) 126.4492 estimate D2E/DX2 ! ! D14 D(14,1,3,5) 114.1621 estimate D2E/DX2 ! ! D15 D(14,1,3,7) -126.8947 estimate D2E/DX2 ! ! D16 D(14,1,3,9) -3.6884 estimate D2E/DX2 ! ! D17 D(2,1,11,19) -114.0771 estimate D2E/DX2 ! ! D18 D(2,1,11,20) 124.6058 estimate D2E/DX2 ! ! D19 D(3,1,11,19) 61.4844 estimate D2E/DX2 ! ! D20 D(3,1,11,20) -59.8327 estimate D2E/DX2 ! ! D21 D(12,1,11,19) 160.3584 estimate D2E/DX2 ! ! D22 D(12,1,11,20) 39.0413 estimate D2E/DX2 ! ! D23 D(14,1,11,19) -36.0973 estimate D2E/DX2 ! ! D24 D(14,1,11,20) -157.4145 estimate D2E/DX2 ! ! D25 D(2,1,12,25) -146.5043 estimate D2E/DX2 ! ! D26 D(2,1,12,26) 88.3944 estimate D2E/DX2 ! ! D27 D(3,1,12,25) 60.3127 estimate D2E/DX2 ! ! D28 D(3,1,12,26) -64.7885 estimate D2E/DX2 ! ! D29 D(11,1,12,25) -40.353 estimate D2E/DX2 ! ! D30 D(11,1,12,26) -165.4543 estimate D2E/DX2 ! ! D31 D(14,1,12,25) 159.3507 estimate D2E/DX2 ! ! D32 D(14,1,12,26) 34.2495 estimate D2E/DX2 ! ! D33 D(2,1,14,27) -90.6781 estimate D2E/DX2 ! ! D34 D(2,1,14,28) 143.6084 estimate D2E/DX2 ! ! D35 D(3,1,14,27) 65.3546 estimate D2E/DX2 ! ! D36 D(3,1,14,28) -60.3589 estimate D2E/DX2 ! ! D37 D(11,1,14,27) 165.3593 estimate D2E/DX2 ! ! D38 D(11,1,14,28) 39.6459 estimate D2E/DX2 ! ! D39 D(12,1,14,27) -34.091 estimate D2E/DX2 ! ! D40 D(12,1,14,28) -159.8044 estimate D2E/DX2 ! ! D41 D(1,2,4,6) 180.0 estimate D2E/DX2 ! ! D42 D(1,2,4,13) -60.0 estimate D2E/DX2 ! ! D43 D(1,2,4,15) 60.0 estimate D2E/DX2 ! ! D44 D(1,3,5,16) 82.5227 estimate D2E/DX2 ! ! D45 D(1,3,5,18) -80.1992 estimate D2E/DX2 ! ! D46 D(7,3,5,16) -30.8678 estimate D2E/DX2 ! ! D47 D(7,3,5,18) 166.4103 estimate D2E/DX2 ! ! D48 D(9,3,5,16) -164.0845 estimate D2E/DX2 ! ! D49 D(9,3,5,18) 33.1936 estimate D2E/DX2 ! ! D50 D(1,3,7,21) 80.1103 estimate D2E/DX2 ! ! D51 D(1,3,7,22) -81.9429 estimate D2E/DX2 ! ! D52 D(5,3,7,21) -167.4729 estimate D2E/DX2 ! ! D53 D(5,3,7,22) 30.4739 estimate D2E/DX2 ! ! D54 D(9,3,7,21) -36.2322 estimate D2E/DX2 ! ! D55 D(9,3,7,22) 161.7146 estimate D2E/DX2 ! ! D56 D(1,3,9,23) 82.0074 estimate D2E/DX2 ! ! D57 D(1,3,9,24) -79.8548 estimate D2E/DX2 ! ! D58 D(5,3,9,23) -30.1193 estimate D2E/DX2 ! ! D59 D(5,3,9,24) 168.0185 estimate D2E/DX2 ! ! D60 D(7,3,9,23) -161.8933 estimate D2E/DX2 ! ! D61 D(7,3,9,24) 36.2445 estimate D2E/DX2 ! ! D62 D(2,4,6,8) 150.0 estimate D2E/DX2 ! ! D63 D(2,4,6,10) -30.0 estimate D2E/DX2 ! ! D64 D(13,4,6,8) 30.0 estimate D2E/DX2 ! ! D65 D(13,4,6,10) -150.0 estimate D2E/DX2 ! ! D66 D(15,4,6,8) -90.0 estimate D2E/DX2 ! ! D67 D(15,4,6,10) 90.0 estimate D2E/DX2 ! ! D68 D(3,5,16,20) -61.5775 estimate D2E/DX2 ! ! D69 D(3,5,16,29) 37.1983 estimate D2E/DX2 ! ! D70 D(18,5,16,20) 102.0988 estimate D2E/DX2 ! ! D71 D(18,5,16,29) -159.1254 estimate D2E/DX2 ! ! D72 D(3,5,18,19) 58.8956 estimate D2E/DX2 ! ! D73 D(3,5,18,30) -40.5337 estimate D2E/DX2 ! ! D74 D(16,5,18,19) -104.6971 estimate D2E/DX2 ! ! D75 D(16,5,18,30) 155.8735 estimate D2E/DX2 ! ! D76 D(4,6,8,17) 150.0 estimate D2E/DX2 ! ! D77 D(10,6,8,17) -30.0 estimate D2E/DX2 ! ! D78 D(3,7,21,26) -58.6821 estimate D2E/DX2 ! ! D79 D(3,7,21,33) 37.7544 estimate D2E/DX2 ! ! D80 D(22,7,21,26) 103.4499 estimate D2E/DX2 ! ! D81 D(22,7,21,33) -160.1136 estimate D2E/DX2 ! ! D82 D(3,7,22,25) 57.9917 estimate D2E/DX2 ! ! D83 D(3,7,22,29) -36.8862 estimate D2E/DX2 ! ! D84 D(21,7,22,25) -103.6587 estimate D2E/DX2 ! ! D85 D(21,7,22,29) 161.4634 estimate D2E/DX2 ! ! D86 D(3,9,23,28) -58.2424 estimate D2E/DX2 ! ! D87 D(3,9,23,30) 35.9987 estimate D2E/DX2 ! ! D88 D(24,9,23,28) 103.3513 estimate D2E/DX2 ! ! D89 D(24,9,23,30) -162.4076 estimate D2E/DX2 ! ! D90 D(3,9,24,27) 58.6696 estimate D2E/DX2 ! ! D91 D(3,9,24,33) -37.645 estimate D2E/DX2 ! ! D92 D(23,9,24,27) -103.4149 estimate D2E/DX2 ! ! D93 D(23,9,24,33) 160.2705 estimate D2E/DX2 ! ! D94 D(1,11,19,18) -92.698 estimate D2E/DX2 ! ! D95 D(1,11,19,32) 72.5785 estimate D2E/DX2 ! ! D96 D(20,11,19,18) 16.2089 estimate D2E/DX2 ! ! D97 D(20,11,19,32) -178.5146 estimate D2E/DX2 ! ! D98 D(1,11,20,16) 91.2195 estimate D2E/DX2 ! ! D99 D(1,11,20,31) -73.2669 estimate D2E/DX2 ! ! D100 D(19,11,20,16) -17.8973 estimate D2E/DX2 ! ! D101 D(19,11,20,31) 177.6162 estimate D2E/DX2 ! ! D102 D(1,12,25,22) -93.8594 estimate D2E/DX2 ! ! D103 D(1,12,25,31) 71.6743 estimate D2E/DX2 ! ! D104 D(26,12,25,22) 12.6324 estimate D2E/DX2 ! ! D105 D(26,12,25,31) 178.1662 estimate D2E/DX2 ! ! D106 D(1,12,26,21) 98.9213 estimate D2E/DX2 ! ! D107 D(1,12,26,34) -65.3599 estimate D2E/DX2 ! ! D108 D(25,12,26,21) -11.9891 estimate D2E/DX2 ! ! D109 D(25,12,26,34) -176.2704 estimate D2E/DX2 ! ! D110 D(1,14,27,24) -99.1865 estimate D2E/DX2 ! ! D111 D(1,14,27,34) 64.5749 estimate D2E/DX2 ! ! D112 D(28,14,27,24) 14.2107 estimate D2E/DX2 ! ! D113 D(28,14,27,34) 177.9722 estimate D2E/DX2 ! ! D114 D(1,14,28,23) 93.1298 estimate D2E/DX2 ! ! D115 D(1,14,28,32) -73.7892 estimate D2E/DX2 ! ! D116 D(27,14,28,23) -15.2485 estimate D2E/DX2 ! ! D117 D(27,14,28,32) 177.8324 estimate D2E/DX2 ! ! D118 D(5,16,20,11) -21.6956 estimate D2E/DX2 ! ! D119 D(5,16,20,31) 143.2969 estimate D2E/DX2 ! ! D120 D(29,16,20,11) -126.7071 estimate D2E/DX2 ! ! D121 D(29,16,20,31) 38.2854 estimate D2E/DX2 ! ! D122 D(5,16,29,22) -52.501 estimate D2E/DX2 ! ! D123 D(20,16,29,22) 33.6988 estimate D2E/DX2 ! ! D124 D(5,18,19,11) 23.3554 estimate D2E/DX2 ! ! D125 D(5,18,19,32) -142.645 estimate D2E/DX2 ! ! D126 D(30,18,19,11) 127.7529 estimate D2E/DX2 ! ! D127 D(30,18,19,32) -38.2475 estimate D2E/DX2 ! ! D128 D(5,18,30,23) 53.9484 estimate D2E/DX2 ! ! D129 D(19,18,30,23) -34.3732 estimate D2E/DX2 ! ! D130 D(11,19,32,28) -84.1734 estimate D2E/DX2 ! ! D131 D(18,19,32,28) 80.7113 estimate D2E/DX2 ! ! D132 D(11,20,31,25) 83.3736 estimate D2E/DX2 ! ! D133 D(16,20,31,25) -81.2471 estimate D2E/DX2 ! ! D134 D(7,21,26,12) -23.9606 estimate D2E/DX2 ! ! D135 D(7,21,26,34) 140.4551 estimate D2E/DX2 ! ! D136 D(33,21,26,12) -128.8216 estimate D2E/DX2 ! ! D137 D(33,21,26,34) 35.5941 estimate D2E/DX2 ! ! D138 D(7,21,33,24) -51.517 estimate D2E/DX2 ! ! D139 D(26,21,33,24) 33.9221 estimate D2E/DX2 ! ! D140 D(7,22,25,12) 22.5728 estimate D2E/DX2 ! ! D141 D(7,22,25,31) -142.2405 estimate D2E/DX2 ! ! D142 D(29,22,25,12) 128.2051 estimate D2E/DX2 ! ! D143 D(29,22,25,31) -36.6082 estimate D2E/DX2 ! ! D144 D(7,22,29,16) 52.4243 estimate D2E/DX2 ! ! D145 D(25,22,29,16) -34.51 estimate D2E/DX2 ! ! D146 D(9,23,28,14) -21.3454 estimate D2E/DX2 ! ! D147 D(9,23,28,32) 144.5655 estimate D2E/DX2 ! ! D148 D(30,23,28,14) -127.7912 estimate D2E/DX2 ! ! D149 D(30,23,28,32) 38.1197 estimate D2E/DX2 ! ! D150 D(9,23,30,18) -52.2423 estimate D2E/DX2 ! ! D151 D(28,23,30,18) 34.7336 estimate D2E/DX2 ! ! D152 D(9,24,27,14) 23.3934 estimate D2E/DX2 ! ! D153 D(9,24,27,34) -140.485 estimate D2E/DX2 ! ! D154 D(33,24,27,14) 128.0343 estimate D2E/DX2 ! ! D155 D(33,24,27,34) -35.8441 estimate D2E/DX2 ! ! D156 D(9,24,33,21) 51.3729 estimate D2E/DX2 ! ! D157 D(27,24,33,21) -33.8429 estimate D2E/DX2 ! ! D158 D(12,25,31,20) -79.9625 estimate D2E/DX2 ! ! D159 D(22,25,31,20) 84.4048 estimate D2E/DX2 ! ! D160 D(12,26,34,27) 83.0579 estimate D2E/DX2 ! ! D161 D(21,26,34,27) -80.7799 estimate D2E/DX2 ! ! D162 D(14,27,34,26) -82.2637 estimate D2E/DX2 ! ! D163 D(24,27,34,26) 81.0095 estimate D2E/DX2 ! ! D164 D(14,28,32,19) 79.95 estimate D2E/DX2 ! ! D165 D(23,28,32,19) -85.6595 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 204 maximum allowed number of steps= 204. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.354091 0.045488 1.249574 2 16 0 0.685899 -0.108268 -1.071261 3 52 0 0.787590 0.058177 4.111545 4 6 0 -1.044488 0.282545 -1.217642 5 48 0 3.379181 -0.013558 5.310866 6 6 0 -1.469701 0.184700 -2.694538 7 48 0 -0.599365 2.506626 4.590327 8 8 0 -2.809996 -0.184265 -3.029759 9 48 0 -0.687953 -2.334305 4.615849 10 8 0 -0.637701 0.429436 -3.606377 11 52 0 4.180446 -0.037896 1.426604 12 52 0 0.271928 2.612450 0.784330 13 1 0 -1.616813 -0.408866 -0.635152 14 52 0 0.191112 -2.492765 0.834889 15 1 0 -1.216898 1.276865 -0.861971 16 52 0 4.833020 2.253634 5.623303 17 1 0 -3.057192 0.228314 -3.860586 18 52 0 4.768798 -2.341515 5.544911 19 48 0 4.582055 -2.493181 2.781421 20 48 0 4.702539 2.351222 2.859109 21 52 0 -3.256874 2.586400 3.992886 22 52 0 0.797601 4.845358 4.899003 23 52 0 0.613545 -4.728109 4.943893 24 52 0 -3.347617 -2.334573 4.021769 25 48 0 1.812486 4.312957 2.387943 26 48 0 -2.385663 1.932714 1.451812 27 48 0 -2.451481 -1.738277 1.475824 28 48 0 1.637282 -4.273207 2.424552 29 48 0 3.049047 4.195600 6.254447 30 48 0 2.917724 -4.189445 6.252099 31 52 0 4.454394 4.841351 1.651004 32 52 0 4.203373 -4.982086 1.595975 33 48 0 -4.234417 0.146941 4.692158 34 52 0 -3.830952 0.110536 -0.096809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.420000 0.000000 3 Te 2.917527 5.186475 0.000000 4 C 3.449135 1.780000 5.639777 0.000000 5 Cd 4.538565 6.927792 2.856547 7.891638 0.000000 6 C 4.852752 2.714308 7.171759 1.540000 9.361488 7 Cd 4.586264 6.367351 2.854432 6.235156 4.764383 8 O 5.975375 4.007839 7.999977 2.572683 10.387545 9 Cd 4.600562 6.259868 2.855787 6.403487 4.733973 10 O 5.262596 2.909958 7.857201 2.427572 9.790241 11 Te 2.833120 4.296060 4.327772 5.864695 3.966121 12 Te 2.824327 3.319171 4.226178 3.342050 6.086089 13 H 3.547520 2.362844 5.341387 1.070000 7.776333 14 Te 2.822626 3.092581 4.195183 3.666325 6.028650 15 H 3.547520 2.362844 5.499003 1.070000 7.803401 16 Te 6.009023 8.221581 4.844682 9.231946 2.711351 17 H 6.753265 4.680208 8.852467 3.322510 11.207183 18 Te 5.983972 8.088955 4.864471 9.295811 2.721248 19 Cd 4.383052 5.975868 4.761997 7.440103 3.740792 20 Cd 4.372541 6.134354 4.706748 7.343545 3.654391 21 Te 5.936581 6.960767 4.771130 6.111628 7.248040 22 Te 6.055309 7.758540 4.851525 7.850217 5.517541 23 Te 6.081417 7.584871 4.861237 8.112968 5.478175 24 Te 5.954478 6.867652 4.778414 6.293261 7.231783 25 Cd 4.440417 5.725602 4.703655 6.116107 5.451308 26 Cd 4.193839 4.468334 4.545064 3.412887 7.205117 27 Cd 4.208965 4.357491 4.545971 3.649398 7.188799 28 Cd 4.484629 5.520196 4.725336 6.419684 5.432277 29 Cd 6.719007 8.818943 5.179236 9.375561 4.326239 30 Cd 6.738313 8.675751 5.211692 9.565294 4.305449 31 Te 5.724799 6.790508 6.509875 7.697372 6.174206 32 Te 5.789205 6.575779 6.587861 7.948133 6.258272 33 Cd 6.564534 7.582325 5.056239 6.717125 7.640383 34 Te 5.357393 4.625946 6.248514 3.008362 9.013567 6 7 8 9 10 6 C 0.000000 7 Cd 7.695328 0.000000 8 O 1.430000 8.378156 0.000000 9 Cd 7.771633 4.841809 8.220771 0.000000 10 O 1.258400 8.455894 2.329803 8.674433 0.000000 11 Te 6.996964 6.271390 8.291373 6.256683 6.983110 12 Te 4.585822 3.905887 5.645099 6.330268 4.987112 13 H 2.148263 6.069672 2.684824 5.669489 3.238764 14 Te 4.731170 6.302545 5.410298 3.885038 5.380617 15 H 2.148263 5.623274 3.061399 6.582313 2.930080 16 Te 10.639138 5.535508 11.799768 7.248813 10.883174 17 H 1.970203 9.091180 0.960000 9.166802 2.441108 18 Te 10.639039 7.296087 11.645464 5.535282 10.984283 19 Cd 8.589582 7.424104 9.682114 5.582415 8.751657 20 Cd 8.580988 5.579557 9.876520 7.355114 8.603135 21 Te 7.326921 2.725005 7.562660 5.585765 8.322340 22 Te 9.193707 2.741616 10.058685 7.337207 9.690302 23 Te 9.317791 7.344220 9.795218 2.744414 10.063450 24 Te 7.414990 5.595834 7.391678 2.725205 8.554063 25 Cd 7.324402 3.732339 8.422817 7.443242 7.550961 26 Cd 4.592032 3.656570 4.974550 5.576810 5.558822 27 Cd 4.696131 5.581188 4.779515 3.650348 5.815285 28 Cd 7.465343 7.460517 8.139241 3.737358 7.978879 29 Cd 10.797718 4.351188 11.819818 7.699989 11.180874 30 Cd 10.882323 7.743951 11.618999 4.372615 11.452714 31 Te 8.698449 6.295319 9.996885 9.312576 8.546021 32 Te 8.791356 9.386865 9.674908 6.328938 8.932247 33 Cd 7.887227 4.334984 7.859178 4.328951 9.048859 34 Te 3.511296 6.176864 3.119528 6.169671 4.755588 11 12 13 14 15 11 Te 0.000000 12 Te 4.765854 0.000000 13 H 6.164143 3.835442 0.000000 14 Te 4.721365 5.106105 3.126059 0.000000 15 H 6.008119 2.590502 1.747303 4.367143 0.000000 16 Te 4.825894 6.659427 9.373233 8.185629 8.922689 17 H 8.967087 6.192123 3.589445 6.324811 3.671217 18 Te 4.755342 8.211379 9.094192 6.569810 9.485219 19 Cd 2.832886 6.973739 7.378570 4.803058 7.817634 20 Cd 2.834174 4.899313 7.730599 6.922041 7.073926 21 Te 8.293760 4.769481 5.751534 6.903583 5.426418 22 Te 6.880943 4.710918 8.003945 8.410286 7.069737 23 Te 6.862376 8.444079 7.399737 4.696715 8.550924 24 Te 8.287420 6.932182 5.328315 4.764853 6.436875 25 Cd 5.045922 2.799396 6.572275 7.166497 5.381168 26 Cd 6.855489 2.823183 3.229481 5.158026 2.673900 27 Cd 6.846617 5.179183 2.630631 2.821940 4.010057 28 Cd 5.039984 7.208799 5.906272 2.790772 7.053430 29 Cd 6.520017 6.335687 9.509885 9.070481 8.795494 30 Cd 6.489625 9.119348 9.071330 6.297563 9.878544 31 Te 4.892081 4.817898 8.345707 8.522375 7.154310 32 Te 4.947143 8.590227 7.730901 4.782699 8.636857 33 Cd 9.028174 6.454223 5.961627 6.436759 6.421097 34 Te 8.156305 4.885653 2.337093 4.880803 2.962950 16 17 18 19 20 16 Te 0.000000 17 H 12.502061 0.000000 18 Te 4.596266 12.502541 0.000000 19 Cd 5.538188 10.482408 2.773942 0.000000 20 Cd 2.768992 10.482103 5.407375 4.846523 0.000000 21 Te 8.259260 8.202284 9.544870 9.419054 8.043197 22 Te 4.850387 10.625767 8.236428 8.524107 5.062651 23 Te 8.185982 10.749851 4.829408 5.041851 8.437009 24 Te 9.515218 8.293627 8.258099 8.027659 9.386877 25 Cd 4.881802 8.913035 7.936512 7.358590 3.524601 26 Cd 8.343483 5.619387 9.284870 8.360951 7.238664 27 Cd 9.284443 5.719409 8.309862 7.193406 8.355686 28 Cd 7.940050 9.044597 4.824362 3.459413 7.312161 29 Cd 2.711482 12.463523 6.796680 7.691021 4.202866 30 Cd 6.751074 12.549208 2.709508 4.206295 7.581442 31 Te 4.755923 10.396233 8.176486 7.422229 2.778819 32 Te 8.304906 10.470823 4.783975 2.782684 7.458021 33 Cd 9.355405 8.633766 9.379632 9.399539 9.385527 34 Te 10.600800 3.844294 10.573423 9.265109 9.304763 21 22 23 24 25 21 Te 0.000000 22 Te 4.728922 0.000000 23 Te 8.329862 9.575342 0.000000 24 Te 4.921894 8.336892 4.719124 0.000000 25 Cd 5.590640 2.760230 9.471601 8.572380 0.000000 26 Cd 2.764664 5.522661 8.096694 5.073438 4.915929 27 Cd 5.068243 8.100552 5.510081 2.764139 7.458606 28 Cd 8.571268 9.485579 2.757183 5.581990 8.588029 29 Cd 6.889762 2.707106 9.342473 9.409852 4.061122 30 Cd 9.441492 9.378350 2.703850 6.904304 9.404472 31 Te 8.368564 4.890977 10.824500 10.862126 2.793198 32 Te 10.894147 10.912742 4.915275 8.361294 9.630232 33 Cd 2.719472 6.887606 6.879842 2.719145 7.696112 34 Te 4.815088 8.294588 8.280986 4.814027 7.462086 26 27 28 29 30 26 Cd 0.000000 27 Cd 3.671660 0.000000 28 Cd 7.459475 4.903462 0.000000 29 Cd 7.597501 9.396911 9.401163 0.000000 30 Cd 9.415387 7.592720 4.036913 8.386073 0.000000 31 Te 7.435471 9.540089 9.571293 4.856303 10.251180 32 Te 9.552520 7.404310 2.788166 10.356821 4.894963 33 Cd 4.136026 4.132519 7.691332 8.478280 8.508277 34 Te 2.794177 2.791814 7.448225 10.215703 10.214847 31 32 33 34 31 Te 0.000000 32 Te 9.826797 0.000000 33 Cd 10.333515 10.348409 0.000000 34 Te 9.699609 9.661816 4.806070 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.192265 -0.014801 1.869810 2 16 0 1.453468 -0.374299 3.903656 3 52 0 -0.077721 0.034092 -1.034786 4 6 0 3.194517 -0.268897 3.548635 5 48 0 -2.877526 0.425986 -1.443898 6 6 0 3.997101 -0.497669 4.842900 7 48 0 1.500044 2.251047 -1.897081 8 8 0 5.298004 -1.088355 4.782545 9 48 0 0.782009 -2.537096 -1.932216 10 8 0 3.508132 -0.164805 5.953612 11 52 0 -2.542904 0.357733 2.507492 12 52 0 1.767754 2.325710 1.998906 13 1 0 3.457650 -1.015804 2.829057 14 52 0 0.991929 -2.720799 1.942795 15 1 0 3.420330 0.700321 3.155538 16 52 0 -3.967757 2.906100 -1.335017 17 1 0 5.833805 -0.757037 5.506938 18 52 0 -4.639161 -1.640315 -1.264349 19 48 0 -3.707791 -1.941093 1.331193 20 48 0 -3.048457 2.860061 1.276513 21 52 0 4.193648 1.883149 -2.083632 22 52 0 0.476374 4.792570 -1.801053 23 52 0 -0.933666 -4.678149 -1.867716 24 52 0 3.463563 -2.984141 -2.122362 25 48 0 0.138220 4.317374 0.896856 26 48 0 3.979860 1.264271 0.602378 27 48 0 3.432757 -2.366269 0.571659 28 48 0 -1.115798 -4.178401 0.837674 29 48 0 -2.140845 4.567359 -2.455170 30 48 0 -3.392338 -3.724799 -2.465094 31 52 0 -2.064305 5.223987 2.355928 32 52 0 -3.423883 -4.508298 2.366655 33 48 0 4.519934 -0.647036 -3.025561 34 52 0 5.483856 -0.829926 1.679300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0122798 0.0122365 0.0088462 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3437.3952453260 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. Warning! Te atom 22 may be hypervalent but has no d functions. Warning! Te atom 23 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12298 LenP2D= 31051. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 5 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -968.850157948 A.U. after 27 cycles Convg = 0.5591D-08 -V/T = 2.2233 = 0.0000 = 0.0000 = 0.5000 = 0.7729 S= 0.5114 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7729, after 0.7501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.18202 -19.14565 -10.34730 -10.22497 -1.09714 Alpha occ. eigenvalues -- -1.01792 -0.82531 -0.71973 -0.71868 -0.71702 Alpha occ. eigenvalues -- -0.71601 -0.71470 -0.71427 -0.70860 -0.70782 Alpha occ. eigenvalues -- -0.70747 -0.70565 -0.70510 -0.70463 -0.70365 Alpha occ. eigenvalues -- -0.70306 -0.70260 -0.70002 -0.69814 -0.69704 Alpha occ. eigenvalues -- -0.69655 -0.69555 -0.69482 -0.69397 -0.69197 Alpha occ. eigenvalues -- -0.68871 -0.68831 -0.68697 -0.68676 -0.68601 Alpha occ. eigenvalues -- -0.68502 -0.68428 -0.68283 -0.67584 -0.67512 Alpha occ. eigenvalues -- -0.67320 -0.67209 -0.66972 -0.66774 -0.66687 Alpha occ. eigenvalues -- -0.66570 -0.66540 -0.66472 -0.66333 -0.66312 Alpha occ. eigenvalues -- -0.66279 -0.66167 -0.66097 -0.66062 -0.66048 Alpha occ. eigenvalues -- -0.65890 -0.65841 -0.65777 -0.65732 -0.65652 Alpha occ. eigenvalues -- -0.65488 -0.65435 -0.65308 -0.65250 -0.65188 Alpha occ. eigenvalues -- -0.65154 -0.65132 -0.65092 -0.65041 -0.64988 Alpha occ. eigenvalues -- -0.64941 -0.64836 -0.64677 -0.62384 -0.61300 Alpha occ. eigenvalues -- -0.61232 -0.60633 -0.60419 -0.60400 -0.60326 Alpha occ. eigenvalues -- -0.59865 -0.58675 -0.57776 -0.56758 -0.56337 Alpha occ. eigenvalues -- -0.54161 -0.53792 -0.51051 -0.48764 -0.45820 Alpha occ. eigenvalues -- -0.42693 -0.39513 -0.37468 -0.37190 -0.36981 Alpha occ. eigenvalues -- -0.36819 -0.35018 -0.34726 -0.34341 -0.33987 Alpha occ. eigenvalues -- -0.33771 -0.33474 -0.33009 -0.32808 -0.32130 Alpha occ. eigenvalues -- -0.31724 -0.31510 -0.29883 -0.29854 -0.29756 Alpha occ. eigenvalues -- -0.28457 -0.28379 -0.28204 -0.27951 -0.27764 Alpha occ. eigenvalues -- -0.27347 -0.26905 -0.26831 -0.26015 -0.25743 Alpha occ. eigenvalues -- -0.25371 -0.24712 -0.24547 -0.24168 -0.23855 Alpha occ. eigenvalues -- -0.23325 -0.22775 -0.22616 -0.22258 -0.22074 Alpha occ. eigenvalues -- -0.21578 -0.21176 -0.20735 -0.19477 -0.18783 Alpha occ. eigenvalues -- -0.18370 Alpha virt. eigenvalues -- -0.14869 -0.13920 -0.13688 -0.08886 -0.08728 Alpha virt. eigenvalues -- -0.07823 -0.07702 -0.07297 -0.06940 -0.06024 Alpha virt. eigenvalues -- -0.05748 -0.05456 -0.05098 -0.04142 -0.04073 Alpha virt. eigenvalues -- -0.03576 -0.03545 -0.03309 -0.03020 -0.02768 Alpha virt. eigenvalues -- -0.02392 -0.02340 -0.02183 -0.01623 -0.01460 Alpha virt. eigenvalues -- 0.00061 0.00192 0.01065 0.01753 0.02048 Alpha virt. eigenvalues -- 0.02061 0.02380 0.02565 0.02982 0.03437 Alpha virt. eigenvalues -- 0.04628 0.05136 0.05388 0.05685 0.05773 Alpha virt. eigenvalues -- 0.05867 0.06293 0.06429 0.06561 0.07116 Alpha virt. eigenvalues -- 0.07450 0.07690 0.08259 0.08928 0.08981 Alpha virt. eigenvalues -- 0.09290 0.09586 0.09654 0.10489 0.11053 Alpha virt. eigenvalues -- 0.11473 0.11682 0.11705 0.12199 0.12947 Alpha virt. eigenvalues -- 0.13001 0.14001 0.14169 0.14348 0.14646 Alpha virt. eigenvalues -- 0.14844 0.15507 0.15920 0.16091 0.16625 Alpha virt. eigenvalues -- 0.16854 0.17065 0.17260 0.17411 0.17661 Alpha virt. eigenvalues -- 0.18043 0.18236 0.18296 0.18719 0.19102 Alpha virt. eigenvalues -- 0.19342 0.19761 0.20300 0.20636 0.20867 Alpha virt. eigenvalues -- 0.21184 0.21469 0.21728 0.22325 0.23121 Alpha virt. eigenvalues -- 0.23960 0.24761 0.25600 0.26862 0.27182 Alpha virt. eigenvalues -- 0.29507 0.29605 0.30498 0.31980 0.33170 Alpha virt. eigenvalues -- 0.33421 0.34135 0.34769 0.36799 0.37130 Alpha virt. eigenvalues -- 0.37404 0.37689 0.38152 0.39022 0.39732 Alpha virt. eigenvalues -- 0.39894 0.39982 0.40313 0.41230 0.41881 Alpha virt. eigenvalues -- 0.42572 0.42766 0.43660 0.43751 0.44395 Alpha virt. eigenvalues -- 0.44568 0.45012 0.45241 0.45506 0.45804 Alpha virt. eigenvalues -- 0.46376 0.46517 0.47159 0.47635 0.47824 Alpha virt. eigenvalues -- 0.48347 0.48892 0.49180 0.49242 0.49963 Alpha virt. eigenvalues -- 0.50563 0.50928 0.51498 0.51534 0.51856 Alpha virt. eigenvalues -- 0.52128 0.52634 0.52803 0.53058 0.54111 Alpha virt. eigenvalues -- 0.54725 0.54796 0.54995 0.55285 0.55717 Alpha virt. eigenvalues -- 0.55969 0.56726 0.57081 0.57649 0.57935 Alpha virt. eigenvalues -- 0.58518 0.59101 0.59344 0.59782 0.60152 Alpha virt. eigenvalues -- 0.60412 0.60469 0.60779 0.61229 0.61442 Alpha virt. eigenvalues -- 0.61627 0.61880 0.62549 0.62834 0.62874 Alpha virt. eigenvalues -- 0.63690 0.64122 0.64491 0.65582 0.65680 Alpha virt. eigenvalues -- 0.66082 0.66486 0.66645 0.66753 0.66966 Alpha virt. eigenvalues -- 0.67759 0.67944 0.68227 0.68331 0.68415 Alpha virt. eigenvalues -- 0.68627 0.68939 0.69305 0.69864 0.70302 Alpha virt. eigenvalues -- 0.70489 0.70888 0.71149 0.71277 0.71629 Alpha virt. eigenvalues -- 0.72249 0.72518 0.73061 0.74000 0.74019 Alpha virt. eigenvalues -- 0.74834 0.75024 0.75381 0.75618 0.76285 Alpha virt. eigenvalues -- 0.77625 0.77874 0.79254 0.79775 0.80360 Alpha virt. eigenvalues -- 0.82101 0.82801 0.83891 0.84486 0.85972 Alpha virt. eigenvalues -- 0.86885 0.90450 0.92368 0.96308 1.03580 Alpha virt. eigenvalues -- 1.26615 1.31837 1.38659 1.75113 1.88182 Alpha virt. eigenvalues -- 4.78356 5.86552 5.89303 5.95811 6.27397 Alpha virt. eigenvalues -- 6.36192 6.43541 6.47291 6.57885 6.86276 Alpha virt. eigenvalues -- 6.87909 6.92541 7.05297 11.87016 15.00426 Alpha virt. eigenvalues -- 15.30356 15.54357 15.56830 15.65406 15.84655 Alpha virt. eigenvalues -- 15.90142 15.97329 16.05935 16.08875 16.17433 Alpha virt. eigenvalues -- 16.20967 16.45342 Beta occ. eigenvalues -- -19.18184 -19.14550 -10.34727 -10.22493 -1.09687 Beta occ. eigenvalues -- -1.01759 -0.81720 -0.71984 -0.71881 -0.71695 Beta occ. eigenvalues -- -0.71597 -0.71470 -0.71427 -0.70869 -0.70795 Beta occ. eigenvalues -- -0.70758 -0.70562 -0.70506 -0.70460 -0.70365 Beta occ. eigenvalues -- -0.70306 -0.70260 -0.69912 -0.69779 -0.69656 Beta occ. eigenvalues -- -0.69567 -0.69482 -0.69406 -0.69198 -0.68883 Beta occ. eigenvalues -- -0.68870 -0.68806 -0.68692 -0.68676 -0.68598 Beta occ. eigenvalues -- -0.68501 -0.68428 -0.68283 -0.67534 -0.67476 Beta occ. eigenvalues -- -0.67259 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eigenvalues -- 0.74050 0.74882 0.75071 0.75425 0.75680 Beta virt. eigenvalues -- 0.76340 0.77702 0.77991 0.79317 0.79812 Beta virt. eigenvalues -- 0.80540 0.82168 0.82863 0.83967 0.84539 Beta virt. eigenvalues -- 0.86122 0.86956 0.90481 0.92442 0.96559 Beta virt. eigenvalues -- 1.03603 1.26741 1.32245 1.38843 1.75142 Beta virt. eigenvalues -- 1.88206 4.78367 5.86552 5.89308 5.95818 Beta virt. eigenvalues -- 6.27401 6.36199 6.43543 6.47299 6.57889 Beta virt. eigenvalues -- 6.86281 6.87912 6.92548 7.05310 11.86852 Beta virt. eigenvalues -- 15.00426 15.30357 15.54356 15.56827 15.65375 Beta virt. eigenvalues -- 15.84651 15.90130 15.97317 16.05918 16.08876 Beta virt. eigenvalues -- 16.17429 16.20948 16.45332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cd 11.171146 0.213456 0.049049 -0.028406 -0.023879 -0.000247 2 S 0.213456 5.853869 0.001041 0.204618 -0.000043 -0.096793 3 Te 0.049049 0.001041 6.049750 -0.000564 0.217362 -0.000003 4 C -0.028406 0.204618 -0.000564 6.403024 -0.000065 -0.040966 5 Cd -0.023879 -0.000043 0.217362 -0.000065 11.212382 -0.000003 6 C -0.000247 -0.096793 -0.000003 -0.040966 -0.000003 4.976515 7 Cd -0.015809 -0.000305 0.218301 0.000464 -0.016457 -0.000112 8 O 0.000183 0.001812 0.000000 -0.076910 0.000000 0.284826 9 Cd -0.013444 -0.000208 0.221102 0.000201 -0.017544 -0.000093 10 O 0.003828 -0.001326 0.000000 -0.091334 0.000000 0.648343 11 Te 0.242830 -0.007392 -0.046966 0.000325 0.012725 -0.000034 12 Te 0.164458 -0.109195 -0.055526 -0.064368 -0.000351 -0.000046 13 H 0.001807 -0.052327 0.000061 0.240783 0.000009 -0.002541 14 Te 0.147719 -0.088163 -0.058453 -0.014438 -0.000671 -0.000516 15 H 0.000421 -0.075385 0.000061 0.321440 0.000014 -0.020891 16 Te -0.008233 0.000000 -0.018209 0.000000 0.260435 0.000000 17 H -0.000007 -0.000115 0.000000 0.006547 0.000000 -0.038981 18 Te -0.007944 0.000000 -0.017335 0.000000 0.256714 0.000000 19 Cd -0.046506 0.000271 -0.009691 -0.000020 -0.050967 -0.000016 20 Cd -0.046360 -0.000313 -0.010578 -0.000156 -0.054463 -0.000012 21 Te -0.004164 -0.000006 -0.021206 -0.000115 -0.000954 -0.000012 22 Te -0.005096 -0.000001 -0.018162 -0.000003 -0.007486 0.000000 23 Te -0.005123 0.000000 -0.017672 -0.000001 -0.007903 0.000000 24 Te -0.004514 0.000019 -0.020890 0.000073 -0.001087 -0.000009 25 Cd -0.036956 0.001427 -0.008259 0.001388 -0.003170 -0.000205 26 Cd -0.048139 -0.000682 -0.016070 -0.011038 -0.000840 -0.001959 27 Cd -0.045229 -0.006558 -0.015487 -0.044372 -0.000791 -0.001532 28 Cd -0.034493 0.004580 -0.009301 0.001258 -0.003255 -0.000057 29 Cd 0.000439 -0.000014 -0.005532 -0.000003 -0.055830 0.000000 30 Cd 0.000335 -0.000017 -0.005241 -0.000001 -0.057144 0.000000 31 Te -0.009873 0.000004 0.000004 -0.000006 -0.002932 0.000000 32 Te -0.010232 0.000013 0.000014 0.000001 -0.002306 0.000000 33 Cd 0.000459 -0.000031 -0.005885 0.000172 -0.000151 -0.000038 34 Te -0.020325 0.014636 -0.000077 -0.072355 -0.000030 -0.046220 7 8 9 10 11 12 1 Cd -0.015809 0.000183 -0.013444 0.003828 0.242830 0.164458 2 S -0.000305 0.001812 -0.000208 -0.001326 -0.007392 -0.109195 3 Te 0.218301 0.000000 0.221102 0.000000 -0.046966 -0.055526 4 C 0.000464 -0.076910 0.000201 -0.091334 0.000325 -0.064368 5 Cd -0.016457 0.000000 -0.017544 0.000000 0.012725 -0.000351 6 C -0.000112 0.284826 -0.000093 0.648343 -0.000034 -0.000046 7 Cd 11.201043 0.000001 -0.013565 0.000002 -0.000786 0.016834 8 O 0.000001 8.080992 0.000005 -0.081288 0.000000 -0.000027 9 Cd -0.013565 0.000005 11.213278 0.000001 -0.000822 0.000821 10 O 0.000002 -0.081288 0.000001 7.766012 -0.000001 -0.000425 11 Te -0.000786 0.000000 -0.000822 -0.000001 5.697367 -0.011153 12 Te 0.016834 -0.000027 0.000821 -0.000425 -0.011153 5.904384 13 H 0.000075 0.003071 0.000188 0.002202 -0.000009 -0.000718 14 Te 0.000904 0.000019 0.018996 -0.000012 -0.012935 -0.000571 15 H 0.000147 -0.000145 0.000084 -0.002795 0.000027 0.048388 16 Te -0.007984 0.000000 -0.000923 0.000000 -0.021930 0.000018 17 H 0.000000 0.259431 0.000000 -0.000062 0.000000 0.000005 18 Te -0.000852 0.000000 -0.008051 0.000000 -0.024547 -0.000006 19 Cd -0.000223 0.000000 -0.002908 0.000000 0.255604 0.000411 20 Cd -0.002914 0.000000 -0.000250 0.000000 0.250824 -0.006593 21 Te 0.250419 0.000000 -0.007922 0.000000 -0.000005 -0.022740 22 Te 0.256625 0.000000 -0.000785 0.000000 0.000037 -0.027438 23 Te -0.000792 0.000000 0.249409 0.000000 0.000045 -0.000004 24 Te -0.008067 -0.000001 0.245224 0.000000 -0.000005 0.000020 25 Cd -0.049381 0.000005 -0.000302 -0.000012 -0.007907 0.249231 26 Cd -0.053320 0.002643 -0.002261 -0.000208 0.000249 0.261224 27 Cd -0.002259 0.004436 -0.054739 -0.000465 0.000094 -0.007278 28 Cd -0.000301 0.000009 -0.047722 0.000004 -0.009249 -0.000333 29 Cd -0.054499 0.000000 -0.000141 0.000000 -0.000279 -0.000329 30 Cd -0.000149 0.000000 -0.051371 0.000000 -0.000220 -0.000020 31 Te -0.002420 0.000000 -0.000011 0.000000 -0.015670 -0.017266 32 Te -0.000010 0.000000 -0.002283 0.000000 -0.014312 -0.000001 33 Cd -0.053782 0.000006 -0.054033 0.000000 -0.000024 -0.000092 34 Te -0.002018 -0.029883 -0.002106 -0.000383 -0.000004 -0.014567 13 14 15 16 17 18 1 Cd 0.001807 0.147719 0.000421 -0.008233 -0.000007 -0.007944 2 S -0.052327 -0.088163 -0.075385 0.000000 -0.000115 0.000000 3 Te 0.000061 -0.058453 0.000061 -0.018209 0.000000 -0.017335 4 C 0.240783 -0.014438 0.321440 0.000000 0.006547 0.000000 5 Cd 0.000009 -0.000671 0.000014 0.260435 0.000000 0.256714 6 C -0.002541 -0.000516 -0.020891 0.000000 -0.038981 0.000000 7 Cd 0.000075 0.000904 0.000147 -0.007984 0.000000 -0.000852 8 O 0.003071 0.000019 -0.000145 0.000000 0.259431 0.000000 9 Cd 0.000188 0.018996 0.000084 -0.000923 0.000000 -0.008051 10 O 0.002202 -0.000012 -0.002795 0.000000 -0.000062 0.000000 11 Te -0.000009 -0.012935 0.000027 -0.021930 0.000000 -0.024547 12 Te -0.000718 -0.000571 0.048388 0.000018 0.000005 -0.000006 13 H 0.578971 0.000847 -0.030380 0.000000 0.000145 0.000000 14 Te 0.000847 5.881857 0.002015 -0.000007 -0.000001 0.000051 15 H -0.030380 0.002015 0.517081 0.000000 -0.000123 0.000000 16 Te 0.000000 -0.000007 0.000000 5.621594 0.000000 -0.019750 17 H 0.000145 -0.000001 -0.000123 0.000000 0.382899 0.000000 18 Te 0.000000 0.000051 0.000000 -0.019750 0.000000 5.625429 19 Cd 0.000001 -0.008833 0.000008 -0.002379 0.000000 0.144414 20 Cd -0.000007 0.000309 0.000078 0.143937 0.000000 -0.002417 21 Te 0.000049 0.000042 0.000028 -0.000002 0.000000 0.000000 22 Te 0.000000 -0.000004 0.000001 -0.020920 0.000000 -0.000002 23 Te 0.000000 -0.025902 0.000000 -0.000002 0.000000 -0.021771 24 Te -0.000078 -0.023147 -0.000012 0.000000 0.000000 -0.000002 25 Cd -0.000121 -0.000498 0.000073 -0.014227 -0.000001 -0.000071 26 Cd -0.019916 -0.005658 0.007391 -0.000059 -0.000044 -0.000018 27 Cd 0.029656 0.256874 -0.001955 -0.000016 -0.000247 -0.000059 28 Cd -0.000325 0.213999 0.000094 -0.000090 -0.000001 -0.015169 29 Cd 0.000000 -0.000018 0.000001 0.309482 0.000000 0.000578 30 Cd 0.000000 -0.000239 0.000000 0.000547 0.000000 0.311401 31 Te 0.000000 -0.000002 0.000001 -0.028315 0.000000 0.000001 32 Te 0.000000 -0.018216 0.000000 0.000000 0.000000 -0.026451 33 Cd 0.000081 -0.000033 0.000032 -0.000007 -0.000001 -0.000007 34 Te 0.033122 -0.012623 -0.039712 0.000000 0.003796 0.000000 19 20 21 22 23 24 1 Cd -0.046506 -0.046360 -0.004164 -0.005096 -0.005123 -0.004514 2 S 0.000271 -0.000313 -0.000006 -0.000001 0.000000 0.000019 3 Te -0.009691 -0.010578 -0.021206 -0.018162 -0.017672 -0.020890 4 C -0.000020 -0.000156 -0.000115 -0.000003 -0.000001 0.000073 5 Cd -0.050967 -0.054463 -0.000954 -0.007486 -0.007903 -0.001087 6 C -0.000016 -0.000012 -0.000012 0.000000 0.000000 -0.000009 7 Cd -0.000223 -0.002914 0.250419 0.256625 -0.000792 -0.008067 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 9 Cd -0.002908 -0.000250 -0.007922 -0.000785 0.249409 0.245224 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 Te 0.255604 0.250824 -0.000005 0.000037 0.000045 -0.000005 12 Te 0.000411 -0.006593 -0.022740 -0.027438 -0.000004 0.000020 13 H 0.000001 -0.000007 0.000049 0.000000 0.000000 -0.000078 14 Te -0.008833 0.000309 0.000042 -0.000004 -0.025902 -0.023147 15 H 0.000008 0.000078 0.000028 0.000001 0.000000 -0.000012 16 Te -0.002379 0.143937 -0.000002 -0.020920 -0.000002 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Te 0.144414 -0.002417 0.000000 -0.000002 -0.021771 -0.000002 19 Cd 11.306312 -0.011117 -0.000012 -0.000034 -0.013121 -0.000070 20 Cd -0.011117 11.307382 -0.000058 -0.012986 -0.000043 -0.000016 21 Te -0.000012 -0.000058 5.616903 -0.014843 -0.000001 -0.018190 22 Te -0.000034 -0.012986 -0.014843 5.622260 0.000000 -0.000002 23 Te -0.013121 -0.000043 -0.000001 0.000000 5.619401 -0.014971 24 Te -0.000070 -0.000016 -0.018190 -0.000002 -0.014971 5.618407 25 Cd -0.000168 -0.044536 -0.001597 0.148246 -0.000014 -0.000043 26 Cd -0.000428 -0.000509 0.155105 -0.002597 -0.000075 -0.013412 27 Cd -0.000271 -0.000446 -0.012716 -0.000073 -0.001587 0.162963 28 Cd -0.048655 -0.000151 -0.000045 -0.000012 0.156243 -0.002091 29 Cd -0.000776 -0.029874 0.000425 0.304789 -0.000006 -0.000008 30 Cd -0.030357 -0.000866 -0.000007 -0.000006 0.300682 0.000480 31 Te -0.000407 0.356100 0.000000 -0.021985 0.000000 0.000000 32 Te 0.349161 -0.000390 0.000000 0.000000 -0.020995 0.000000 33 Cd -0.000027 -0.000035 0.306145 0.000379 0.000392 0.301543 34 Te -0.000030 -0.000035 -0.022416 0.000001 0.000002 -0.023836 25 26 27 28 29 30 1 Cd -0.036956 -0.048139 -0.045229 -0.034493 0.000439 0.000335 2 S 0.001427 -0.000682 -0.006558 0.004580 -0.000014 -0.000017 3 Te -0.008259 -0.016070 -0.015487 -0.009301 -0.005532 -0.005241 4 C 0.001388 -0.011038 -0.044372 0.001258 -0.000003 -0.000001 5 Cd -0.003170 -0.000840 -0.000791 -0.003255 -0.055830 -0.057144 6 C -0.000205 -0.001959 -0.001532 -0.000057 0.000000 0.000000 7 Cd -0.049381 -0.053320 -0.002259 -0.000301 -0.054499 -0.000149 8 O 0.000005 0.002643 0.004436 0.000009 0.000000 0.000000 9 Cd -0.000302 -0.002261 -0.054739 -0.047722 -0.000141 -0.051371 10 O -0.000012 -0.000208 -0.000465 0.000004 0.000000 0.000000 11 Te -0.007907 0.000249 0.000094 -0.009249 -0.000279 -0.000220 12 Te 0.249231 0.261224 -0.007278 -0.000333 -0.000329 -0.000020 13 H -0.000121 -0.019916 0.029656 -0.000325 0.000000 0.000000 14 Te -0.000498 -0.005658 0.256874 0.213999 -0.000018 -0.000239 15 H 0.000073 0.007391 -0.001955 0.000094 0.000001 0.000000 16 Te -0.014227 -0.000059 -0.000016 -0.000090 0.309482 0.000547 17 H -0.000001 -0.000044 -0.000247 -0.000001 0.000000 0.000000 18 Te -0.000071 -0.000018 -0.000059 -0.015169 0.000578 0.311401 19 Cd -0.000168 -0.000428 -0.000271 -0.048655 -0.000776 -0.030357 20 Cd -0.044536 -0.000509 -0.000446 -0.000151 -0.029874 -0.000866 21 Te -0.001597 0.155105 -0.012716 -0.000045 0.000425 -0.000007 22 Te 0.148246 -0.002597 -0.000073 -0.000012 0.304789 -0.000006 23 Te -0.000014 -0.000075 -0.001587 0.156243 -0.000006 0.300682 24 Te -0.000043 -0.013412 0.162963 -0.002091 -0.000008 0.000480 25 Cd 11.279007 -0.009111 -0.000472 -0.000256 -0.038800 -0.000036 26 Cd -0.009111 11.343409 -0.039460 -0.000539 -0.000798 -0.000028 27 Cd -0.000472 -0.039460 11.303962 -0.013284 -0.000032 -0.000855 28 Cd -0.000256 -0.000539 -0.013284 11.309106 -0.000035 -0.042630 29 Cd -0.038800 -0.000798 -0.000032 -0.000035 11.296197 -0.000229 30 Cd -0.000036 -0.000028 -0.000855 -0.042630 -0.000229 11.302398 31 Te 0.358670 -0.000207 -0.000015 -0.000017 0.001280 -0.000001 32 Te -0.000016 -0.000014 -0.000189 0.360960 -0.000001 0.000051 33 Cd -0.000682 -0.033871 -0.033798 -0.000772 -0.000217 -0.000224 34 Te -0.000419 0.316099 0.327458 -0.000694 -0.000001 0.000000 31 32 33 34 1 Cd -0.009873 -0.010232 0.000459 -0.020325 2 S 0.000004 0.000013 -0.000031 0.014636 3 Te 0.000004 0.000014 -0.005885 -0.000077 4 C -0.000006 0.000001 0.000172 -0.072355 5 Cd -0.002932 -0.002306 -0.000151 -0.000030 6 C 0.000000 0.000000 -0.000038 -0.046220 7 Cd -0.002420 -0.000010 -0.053782 -0.002018 8 O 0.000000 0.000000 0.000006 -0.029883 9 Cd -0.000011 -0.002283 -0.054033 -0.002106 10 O 0.000000 0.000000 0.000000 -0.000383 11 Te -0.015670 -0.014312 -0.000024 -0.000004 12 Te -0.017266 -0.000001 -0.000092 -0.014567 13 H 0.000000 0.000000 0.000081 0.033122 14 Te -0.000002 -0.018216 -0.000033 -0.012623 15 H 0.000001 0.000000 0.000032 -0.039712 16 Te -0.028315 0.000000 -0.000007 0.000000 17 H 0.000000 0.000000 -0.000001 0.003796 18 Te 0.000001 -0.026451 -0.000007 0.000000 19 Cd -0.000407 0.349161 -0.000027 -0.000030 20 Cd 0.356100 -0.000390 -0.000035 -0.000035 21 Te 0.000000 0.000000 0.306145 -0.022416 22 Te -0.021985 0.000000 0.000379 0.000001 23 Te 0.000000 -0.020995 0.000392 0.000002 24 Te 0.000000 0.000000 0.301543 -0.023836 25 Cd 0.358670 -0.000016 -0.000682 -0.000419 26 Cd -0.000207 -0.000014 -0.033871 0.316099 27 Cd -0.000015 -0.000189 -0.033798 0.327458 28 Cd -0.000017 0.360960 -0.000772 -0.000694 29 Cd 0.001280 -0.000001 -0.000217 -0.000001 30 Cd -0.000001 0.000051 -0.000224 0.000000 31 Te 5.705231 0.000000 -0.000001 0.000000 32 Te 0.000000 5.697816 -0.000001 0.000000 33 Cd -0.000001 -0.000001 11.302220 0.004170 34 Te 0.000000 0.000000 0.004170 5.794204 Mulliken atomic charges: 1 1 Cd 0.418850 2 S 0.143126 3 Te -0.395641 4 C -0.735173 5 Cd 0.348680 6 C 0.341602 7 Cd 0.341190 8 O -0.449185 9 Cd 0.332172 10 O -0.242083 11 Te -0.285877 12 Te -0.306746 13 H 0.215352 14 Te -0.252692 15 H 0.274011 16 Te -0.192961 17 H 0.386759 18 Te -0.194136 19 Cd 0.170832 20 Cd 0.166494 21 Te -0.202104 22 Te -0.199905 23 Te -0.196190 24 Te -0.198276 25 Cd 0.179213 26 Cd 0.175142 27 Cd 0.198739 28 Cd 0.183228 29 Cd 0.274231 30 Cd 0.273747 31 Te -0.322162 32 Te -0.312598 33 Cd 0.268113 34 Te -0.205754 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cd 0.418850 2 S 0.143126 3 Te -0.395641 4 C -0.245810 5 Cd 0.348680 6 C 0.341602 7 Cd 0.341190 8 O -0.062427 9 Cd 0.332172 10 O -0.242083 11 Te -0.285877 12 Te -0.306746 14 Te -0.252692 16 Te -0.192961 18 Te -0.194136 19 Cd 0.170832 20 Cd 0.166494 21 Te -0.202104 22 Te -0.199905 23 Te -0.196190 24 Te -0.198276 25 Cd 0.179213 26 Cd 0.175142 27 Cd 0.198739 28 Cd 0.183228 29 Cd 0.274231 30 Cd 0.273747 31 Te -0.322162 32 Te -0.312598 33 Cd 0.268113 34 Te -0.205754 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cd -0.013726 -0.018642 0.000128 0.001417 0.000140 -0.001034 2 S -0.018642 0.782072 0.000109 -0.039071 -0.000021 -0.002284 3 Te 0.000128 0.000109 0.000817 0.000012 0.000129 0.000001 4 C 0.001417 -0.039071 0.000012 -0.013366 0.000005 0.000170 5 Cd 0.000140 -0.000021 0.000129 0.000005 -0.000911 0.000000 6 C -0.001034 -0.002284 0.000001 0.000170 0.000000 0.001383 7 Cd 0.000497 0.000029 -0.000130 0.000037 -0.000220 0.000003 8 O 0.000020 0.000017 0.000000 -0.000241 0.000000 0.000798 9 Cd 0.000108 0.000239 0.001030 -0.000087 0.000171 0.000005 10 O -0.000070 -0.001829 0.000000 0.000327 0.000000 -0.000030 11 Te 0.001173 0.000220 0.000034 -0.000015 0.000138 0.000002 12 Te 0.003846 -0.012227 -0.000499 -0.001329 -0.000022 0.000592 13 H 0.002504 -0.022003 -0.000007 0.029435 0.000001 -0.001245 14 Te 0.002525 -0.112130 -0.000436 0.005575 0.000019 -0.000796 15 H -0.001709 0.000852 0.000004 -0.004111 -0.000001 0.001689 16 Te -0.000081 0.000000 0.000019 0.000000 0.000160 0.000000 17 H -0.000003 -0.000004 0.000000 -0.000061 0.000000 -0.000056 18 Te 0.000103 0.000000 -0.000014 0.000000 0.000130 0.000000 19 Cd -0.000139 -0.000384 0.000070 0.000027 -0.000076 -0.000004 20 Cd 0.000002 0.000164 -0.000030 -0.000006 -0.000173 0.000000 21 Te -0.000236 0.000008 0.000084 0.000011 -0.000007 0.000000 22 Te -0.000042 0.000000 0.000169 0.000000 0.000090 0.000000 23 Te -0.000565 -0.000008 0.000222 0.000000 0.000264 0.000000 24 Te -0.000086 -0.000031 -0.000005 0.000000 0.000015 0.000000 25 Cd 0.000229 0.000305 -0.000295 0.000097 0.000078 -0.000022 26 Cd 0.001040 0.000390 0.000013 -0.001261 0.000044 0.000458 27 Cd 0.003062 0.003654 -0.000222 0.003825 -0.000101 0.000426 28 Cd 0.000791 0.001695 -0.000500 -0.000312 -0.000293 0.000006 29 Cd 0.000009 0.000001 -0.000042 0.000000 -0.000143 0.000000 30 Cd 0.000048 -0.000010 -0.000066 0.000001 -0.000222 0.000000 31 Te 0.000033 0.000003 -0.000001 0.000000 0.000013 0.000000 32 Te -0.000265 -0.000045 0.000010 0.000000 0.000021 0.000000 33 Cd -0.000052 -0.000002 -0.000015 0.000028 0.000000 0.000005 34 Te -0.000704 0.005719 -0.000001 -0.004006 -0.000003 -0.000108 7 8 9 10 11 12 1 Cd 0.000497 0.000020 0.000108 -0.000070 0.001173 0.003846 2 S 0.000029 0.000017 0.000239 -0.001829 0.000220 -0.012227 3 Te -0.000130 0.000000 0.001030 0.000000 0.000034 -0.000499 4 C 0.000037 -0.000241 -0.000087 0.000327 -0.000015 -0.001329 5 Cd -0.000220 0.000000 0.000171 0.000000 0.000138 -0.000022 6 C 0.000003 0.000798 0.000005 -0.000030 0.000002 0.000592 7 Cd -0.004215 0.000000 -0.000051 0.000000 -0.000014 0.000621 8 O 0.000000 0.007658 -0.000001 -0.000257 0.000000 -0.000002 9 Cd -0.000051 -0.000001 -0.004920 0.000000 -0.000025 -0.000043 10 O 0.000000 -0.000257 0.000000 0.005670 0.000000 0.000010 11 Te -0.000014 0.000000 -0.000025 0.000000 -0.001352 0.000004 12 Te 0.000621 -0.000002 -0.000043 0.000010 0.000004 0.032254 13 H -0.000005 0.000535 -0.000073 0.000024 -0.000002 -0.000291 14 Te -0.000011 0.000001 -0.000402 -0.000042 -0.000632 -0.000514 15 H -0.000020 -0.000125 0.000005 -0.000033 0.000000 0.001602 16 Te 0.000022 0.000000 0.000004 0.000000 0.000007 0.000000 17 H 0.000000 0.000083 0.000000 -0.000121 0.000000 0.000000 18 Te -0.000001 0.000000 0.000086 0.000000 0.000036 0.000000 19 Cd 0.000008 0.000000 0.000073 0.000000 0.000036 -0.000076 20 Cd 0.000004 0.000000 -0.000009 0.000000 -0.000140 -0.000242 21 Te -0.001000 0.000000 -0.000009 0.000000 0.000000 -0.001377 22 Te 0.000743 0.000000 -0.000018 0.000000 0.000001 -0.000346 23 Te -0.000008 0.000000 0.002431 0.000000 -0.000002 0.000000 24 Te 0.000013 0.000000 0.001328 0.000000 0.000000 0.000009 25 Cd 0.000745 0.000001 0.000016 -0.000001 -0.000016 -0.000396 26 Cd 0.001323 -0.000218 0.000153 -0.000016 0.000016 0.003742 27 Cd 0.000091 0.000297 -0.000115 0.000038 0.000008 0.000133 28 Cd 0.000000 0.000000 -0.001877 0.000000 0.000093 -0.000028 29 Cd 0.000076 0.000000 0.000013 0.000000 -0.000001 0.000009 30 Cd 0.000009 0.000000 -0.001385 0.000000 -0.000008 0.000000 31 Te -0.000013 0.000000 0.000000 0.000000 -0.000003 -0.000075 32 Te 0.000000 0.000000 0.000017 0.000000 0.000021 0.000000 33 Cd -0.000273 0.000002 -0.000500 0.000000 0.000000 -0.000002 34 Te 0.000031 -0.004502 0.000121 -0.000162 0.000001 -0.000208 13 14 15 16 17 18 1 Cd 0.002504 0.002525 -0.001709 -0.000081 -0.000003 0.000103 2 S -0.022003 -0.112130 0.000852 0.000000 -0.000004 0.000000 3 Te -0.000007 -0.000436 0.000004 0.000019 0.000000 -0.000014 4 C 0.029435 0.005575 -0.004111 0.000000 -0.000061 0.000000 5 Cd 0.000001 0.000019 -0.000001 0.000160 0.000000 0.000130 6 C -0.001245 -0.000796 0.001689 0.000000 -0.000056 0.000000 7 Cd -0.000005 -0.000011 -0.000020 0.000022 0.000000 -0.000001 8 O 0.000535 0.000001 -0.000125 0.000000 0.000083 0.000000 9 Cd -0.000073 -0.000402 0.000005 0.000004 0.000000 0.000086 10 O 0.000024 -0.000042 -0.000033 0.000000 -0.000121 0.000000 11 Te -0.000002 -0.000632 0.000000 0.000007 0.000000 0.000036 12 Te -0.000291 -0.000514 0.001602 0.000000 0.000000 0.000000 13 H 0.033864 0.009749 -0.003430 0.000000 -0.000048 0.000000 14 Te 0.009749 0.252562 -0.001044 0.000000 -0.000001 0.000000 15 H -0.003430 -0.001044 0.006652 0.000000 0.000023 0.000000 16 Te 0.000000 0.000000 0.000000 0.000197 0.000000 -0.000106 17 H -0.000048 -0.000001 0.000023 0.000000 -0.000075 0.000000 18 Te 0.000000 0.000000 0.000000 -0.000106 0.000000 0.001312 19 Cd 0.000019 0.001091 -0.000006 0.000035 0.000000 -0.000643 20 Cd 0.000002 -0.000040 -0.000006 -0.000048 0.000000 -0.000036 21 Te -0.000031 -0.000007 0.000029 0.000000 0.000000 0.000000 22 Te 0.000000 0.000000 0.000000 0.000009 0.000000 0.000000 23 Te 0.000000 -0.003329 0.000000 0.000000 0.000000 0.000094 24 Te 0.000038 -0.001832 -0.000001 0.000000 0.000000 0.000000 25 Cd 0.000059 0.000131 -0.000143 0.000014 0.000000 0.000003 26 Cd -0.001210 -0.001481 0.001317 -0.000003 0.000053 0.000000 27 Cd -0.002646 -0.004595 0.000332 -0.000001 -0.000053 -0.000003 28 Cd -0.000051 0.018695 -0.000002 -0.000002 0.000000 -0.000265 29 Cd 0.000000 -0.000001 0.000000 0.000018 0.000000 -0.000006 30 Cd 0.000000 0.000012 0.000000 -0.000001 0.000000 0.000276 31 Te 0.000000 0.000000 0.000000 0.000021 0.000000 0.000000 32 Te 0.000000 0.000339 0.000000 0.000000 0.000000 -0.000090 33 Cd 0.000014 0.000008 0.000001 -0.000001 0.000000 -0.000001 34 Te -0.032170 -0.003285 0.007242 0.000000 0.000221 0.000000 19 20 21 22 23 24 1 Cd -0.000139 0.000002 -0.000236 -0.000042 -0.000565 -0.000086 2 S -0.000384 0.000164 0.000008 0.000000 -0.000008 -0.000031 3 Te 0.000070 -0.000030 0.000084 0.000169 0.000222 -0.000005 4 C 0.000027 -0.000006 0.000011 0.000000 0.000000 0.000000 5 Cd -0.000076 -0.000173 -0.000007 0.000090 0.000264 0.000015 6 C -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 7 Cd 0.000008 0.000004 -0.001000 0.000743 -0.000008 0.000013 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 Cd 0.000073 -0.000009 -0.000009 -0.000018 0.002431 0.001328 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 Te 0.000036 -0.000140 0.000000 0.000001 -0.000002 0.000000 12 Te -0.000076 -0.000242 -0.001377 -0.000346 0.000000 0.000009 13 H 0.000019 0.000002 -0.000031 0.000000 0.000000 0.000038 14 Te 0.001091 -0.000040 -0.000007 0.000000 -0.003329 -0.001832 15 H -0.000006 -0.000006 0.000029 0.000000 0.000000 -0.000001 16 Te 0.000035 -0.000048 0.000000 0.000009 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Te -0.000643 -0.000036 0.000000 0.000000 0.000094 0.000000 19 Cd 0.000852 0.000178 -0.000003 -0.000008 -0.000165 0.000014 20 Cd 0.000178 0.000582 -0.000002 -0.000077 -0.000002 0.000000 21 Te -0.000003 -0.000002 0.004223 0.000214 0.000000 -0.000795 22 Te -0.000008 -0.000077 0.000214 0.000313 0.000000 0.000000 23 Te -0.000165 -0.000002 0.000000 0.000000 0.026747 0.000337 24 Te 0.000014 0.000000 -0.000795 0.000000 0.000337 -0.001228 25 Cd 0.000013 -0.000089 -0.000470 -0.001108 0.000001 0.000006 26 Cd -0.000020 0.000017 -0.002328 -0.000190 -0.000003 0.000473 27 Cd -0.000189 0.000022 -0.000326 -0.000001 -0.001379 0.001427 28 Cd -0.000448 0.000015 0.000019 0.000001 -0.013760 -0.001221 29 Cd 0.000006 0.000132 0.000003 0.000039 -0.000001 -0.000001 30 Cd 0.000424 0.000007 -0.000001 -0.000001 0.001485 -0.000039 31 Te -0.000001 -0.000087 0.000000 -0.000023 0.000000 0.000000 32 Te 0.000449 -0.000004 0.000000 0.000000 0.000413 0.000001 33 Cd -0.000006 0.000001 0.005307 -0.000008 -0.000027 0.006539 34 Te -0.000011 0.000001 -0.000700 0.000000 -0.000001 0.000511 25 26 27 28 29 30 1 Cd 0.000229 0.001040 0.003062 0.000791 0.000009 0.000048 2 S 0.000305 0.000390 0.003654 0.001695 0.000001 -0.000010 3 Te -0.000295 0.000013 -0.000222 -0.000500 -0.000042 -0.000066 4 C 0.000097 -0.001261 0.003825 -0.000312 0.000000 0.000001 5 Cd 0.000078 0.000044 -0.000101 -0.000293 -0.000143 -0.000222 6 C -0.000022 0.000458 0.000426 0.000006 0.000000 0.000000 7 Cd 0.000745 0.001323 0.000091 0.000000 0.000076 0.000009 8 O 0.000001 -0.000218 0.000297 0.000000 0.000000 0.000000 9 Cd 0.000016 0.000153 -0.000115 -0.001877 0.000013 -0.001385 10 O -0.000001 -0.000016 0.000038 0.000000 0.000000 0.000000 11 Te -0.000016 0.000016 0.000008 0.000093 -0.000001 -0.000008 12 Te -0.000396 0.003742 0.000133 -0.000028 0.000009 0.000000 13 H 0.000059 -0.001210 -0.002646 -0.000051 0.000000 0.000000 14 Te 0.000131 -0.001481 -0.004595 0.018695 -0.000001 0.000012 15 H -0.000143 0.001317 0.000332 -0.000002 0.000000 0.000000 16 Te 0.000014 -0.000003 -0.000001 -0.000002 0.000018 -0.000001 17 H 0.000000 0.000053 -0.000053 0.000000 0.000000 0.000000 18 Te 0.000003 0.000000 -0.000003 -0.000265 -0.000006 0.000276 19 Cd 0.000013 -0.000020 -0.000189 -0.000448 0.000006 0.000424 20 Cd -0.000089 0.000017 0.000022 0.000015 0.000132 0.000007 21 Te -0.000470 -0.002328 -0.000326 0.000019 0.000003 -0.000001 22 Te -0.001108 -0.000190 -0.000001 0.000001 0.000039 -0.000001 23 Te 0.000001 -0.000003 -0.001379 -0.013760 -0.000001 0.001485 24 Te 0.000006 0.000473 0.001427 -0.001221 -0.000001 -0.000039 25 Cd 0.001052 -0.000092 0.000016 -0.000016 0.000179 0.000000 26 Cd -0.000092 -0.010310 0.000944 0.000050 0.000016 -0.000004 27 Cd 0.000016 0.000944 -0.012246 0.006596 0.000001 0.000072 28 Cd -0.000016 0.000050 0.006596 0.031322 0.000000 0.001697 29 Cd 0.000179 0.000016 0.000001 0.000000 -0.000299 0.000000 30 Cd 0.000000 -0.000004 0.000072 0.001697 0.000000 0.004804 31 Te 0.000164 -0.000008 0.000000 0.000000 0.000048 0.000000 32 Te 0.000000 -0.000001 -0.000143 -0.001037 0.000000 0.000254 33 Cd -0.000014 -0.001289 -0.001633 0.000058 -0.000003 0.000019 34 Te -0.000089 0.001451 -0.004774 0.000197 0.000000 -0.000001 31 32 33 34 1 Cd 0.000033 -0.000265 -0.000052 -0.000704 2 S 0.000003 -0.000045 -0.000002 0.005719 3 Te -0.000001 0.000010 -0.000015 -0.000001 4 C 0.000000 0.000000 0.000028 -0.004006 5 Cd 0.000013 0.000021 0.000000 -0.000003 6 C 0.000000 0.000000 0.000005 -0.000108 7 Cd -0.000013 0.000000 -0.000273 0.000031 8 O 0.000000 0.000000 0.000002 -0.004502 9 Cd 0.000000 0.000017 -0.000500 0.000121 10 O 0.000000 0.000000 0.000000 -0.000162 11 Te -0.000003 0.000021 0.000000 0.000001 12 Te -0.000075 0.000000 -0.000002 -0.000208 13 H 0.000000 0.000000 0.000014 -0.032170 14 Te 0.000000 0.000339 0.000008 -0.003285 15 H 0.000000 0.000000 0.000001 0.007242 16 Te 0.000021 0.000000 -0.000001 0.000000 17 H 0.000000 0.000000 0.000000 0.000221 18 Te 0.000000 -0.000090 -0.000001 0.000000 19 Cd -0.000001 0.000449 -0.000006 -0.000011 20 Cd -0.000087 -0.000004 0.000001 0.000001 21 Te 0.000000 0.000000 0.005307 -0.000700 22 Te -0.000023 0.000000 -0.000008 0.000000 23 Te 0.000000 0.000413 -0.000027 -0.000001 24 Te 0.000000 0.000001 0.006539 0.000511 25 Cd 0.000164 0.000000 -0.000014 -0.000089 26 Cd -0.000008 -0.000001 -0.001289 0.001451 27 Cd 0.000000 -0.000143 -0.001633 -0.004774 28 Cd 0.000000 -0.001037 0.000058 0.000197 29 Cd 0.000048 0.000000 -0.000003 0.000000 30 Cd 0.000000 0.000254 0.000019 -0.000001 31 Te -0.000730 0.000000 0.000000 0.000000 32 Te 0.000000 0.011130 0.000000 0.000000 33 Cd 0.000000 0.000000 -0.033771 -0.002103 34 Te 0.000000 0.000000 -0.002103 0.243773 Mulliken atomic spin densities: 1 1 Cd -0.019679 2 S 0.586784 3 Te 0.000592 4 C -0.022899 5 Cd -0.000773 6 C -0.000041 7 Cd -0.001710 8 O 0.004067 9 Cd -0.003714 10 O 0.003507 11 Te -0.000419 12 Te 0.025148 13 H 0.013033 14 Te 0.160131 15 H 0.009119 16 Te 0.000264 17 H -0.000042 18 Te 0.000876 19 Cd 0.001116 20 Cd 0.000135 21 Te 0.002606 22 Te -0.000243 23 Te 0.012747 24 Te 0.005471 25 Cd 0.000357 26 Cd -0.006934 27 Cd -0.007483 28 Cd 0.041424 29 Cd 0.000053 30 Cd 0.007373 31 Te -0.000658 32 Te 0.011068 33 Cd -0.027716 34 Te 0.206440 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 22968.2760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6171 Y= -0.2232 Z= -21.8669 Tot= 21.9278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -515.3166 YY= -547.8054 ZZ= -533.8414 XY= 0.4225 XZ= 15.4614 YZ= 0.1490 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.0045 YY= -15.4843 ZZ= -1.5203 XY= 0.4225 XZ= 15.4614 YZ= 0.1490 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -63.7362 YYY= 24.1558 ZZZ= -710.0852 XYY= -68.2860 XXY= 11.5899 XXZ= -199.8427 XZZ= -16.8057 YZZ= 11.1528 YYZ= -330.2490 XYZ= 3.4651 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28733.5493 YYYY= -28068.6342 ZZZZ= -15900.6948 XXXY= 246.7927 XXXZ= -795.5388 YYYX= -9.2690 YYYZ= -404.6955 ZZZX= -666.3511 ZZZY= 107.6656 XXYY= -9473.0590 XXZZ= -6403.3797 YYZZ= -7234.7428 XXYZ= 525.9123 YYXZ= 855.1943 ZZXY= -23.9901 N-N= 3.437395245326D+03 E-N=-1.387966951770D+04 KE= 1.187596924675D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cd(111 0.00000 0.00001 0.00000 0.00000 2 S(33) 0.00000 -0.00024 -0.00009 -0.00008 3 Te(125 0.00000 0.00001 0.00000 0.00000 4 C(13) 0.00607 6.82333 2.43473 2.27602 5 Cd(111 0.00000 0.00000 0.00000 0.00000 6 C(13) 0.00069 0.77427 0.27628 0.25827 7 Cd(111 0.00000 0.00000 0.00000 0.00000 8 O(17) 0.00560 -3.39250 -1.21053 -1.13162 9 Cd(111 0.00000 0.00000 0.00000 0.00000 10 O(17) 0.00177 -1.07047 -0.38197 -0.35707 11 Te(125 0.00000 0.00001 0.00000 0.00000 12 Te(125 0.00000 -0.00033 -0.00012 -0.00011 13 H(1) 0.01453 64.95726 23.17836 21.66741 14 Te(125 0.00000 -0.00347 -0.00124 -0.00116 15 H(1) 0.00263 11.76134 4.19674 3.92316 16 Te(125 0.00000 0.00000 0.00000 0.00000 17 H(1) 0.00003 0.11906 0.04248 0.03972 18 Te(125 0.00000 -0.00002 -0.00001 -0.00001 19 Cd(111 0.00000 0.00000 0.00000 0.00000 20 Cd(111 0.00000 0.00000 0.00000 0.00000 21 Te(125 0.00000 0.00006 0.00002 0.00002 22 Te(125 0.00000 0.00000 0.00000 0.00000 23 Te(125 0.00000 -0.00017 -0.00006 -0.00006 24 Te(125 0.00000 0.00014 0.00005 0.00005 25 Cd(111 0.00000 0.00000 0.00000 0.00000 26 Cd(111 0.00000 0.00000 0.00000 0.00000 27 Cd(111 0.00000 0.00001 0.00000 0.00000 28 Cd(111 0.00000 0.00000 0.00000 0.00000 29 Cd(111 0.00000 0.00000 0.00000 0.00000 30 Cd(111 0.00000 0.00000 0.00000 0.00000 31 Te(125 0.00000 0.00000 0.00000 0.00000 32 Te(125 0.00000 -0.00010 -0.00004 -0.00003 33 Cd(111 0.00000 0.00002 0.00001 0.00001 34 Te(125 0.00000 -0.00126 -0.00045 -0.00042 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002278 -0.001098 0.003376 2 Atom -0.081733 0.101994 -0.020260 3 Atom -0.000705 -0.000216 0.000921 4 Atom -0.008833 0.008102 0.000731 5 Atom 0.000151 -0.000225 0.000075 6 Atom 0.004230 -0.004807 0.000577 7 Atom -0.000447 -0.000373 0.000820 8 Atom -0.004784 -0.012268 0.017052 9 Atom -0.001034 -0.001249 0.002283 10 Atom 0.031671 -0.020475 -0.011196 11 Atom 0.001839 -0.000874 -0.000965 12 Atom -0.002763 0.000533 0.002229 13 Atom 0.006040 -0.004141 -0.001898 14 Atom -0.009163 0.003446 0.005717 15 Atom 0.005631 -0.001766 -0.003865 16 Atom 0.000063 -0.000011 -0.000052 17 Atom 0.000951 -0.001790 0.000840 18 Atom 0.000181 0.000010 -0.000191 19 Atom 0.000987 -0.000520 -0.000467 20 Atom 0.000322 -0.000037 -0.000285 21 Atom -0.000419 -0.001391 0.001810 22 Atom -0.000237 0.000109 0.000128 23 Atom -0.000821 -0.000896 0.001717 24 Atom -0.000135 -0.001698 0.001832 25 Atom -0.000445 0.000518 -0.000074 26 Atom -0.000406 -0.000790 0.001197 27 Atom 0.001667 -0.002236 0.000569 28 Atom 0.001131 -0.002482 0.001350 29 Atom -0.000083 0.000017 0.000065 30 Atom 0.000151 -0.000383 0.000232 31 Atom -0.000021 0.000358 -0.000337 32 Atom 0.002459 -0.000822 -0.001637 33 Atom -0.000043 -0.001056 0.001098 34 Atom 0.002739 -0.009811 0.007072 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003349 0.008132 -0.001856 2 Atom -0.009622 -0.004276 0.104782 3 Atom -0.000071 0.000820 -0.000518 4 Atom -0.008839 -0.008316 0.020217 5 Atom -0.000185 0.000514 -0.000177 6 Atom -0.001551 0.003141 -0.001401 7 Atom 0.000003 0.000175 -0.000536 8 Atom 0.005993 -0.013327 -0.010168 9 Atom -0.000048 0.000171 -0.000222 10 Atom -0.005425 0.003534 0.002408 11 Atom -0.000728 0.000887 -0.000081 12 Atom 0.000271 -0.001923 -0.003143 13 Atom -0.002662 -0.008361 0.006540 14 Atom 0.001724 0.001278 0.014576 15 Atom 0.003329 -0.005471 -0.000530 16 Atom -0.000157 0.000270 -0.000161 17 Atom 0.000309 0.001753 0.000378 18 Atom -0.000022 0.000440 0.000085 19 Atom 0.000028 0.000366 0.000072 20 Atom -0.000555 0.000378 -0.000253 21 Atom 0.000313 -0.000227 -0.000926 22 Atom -0.000089 0.000147 -0.000540 23 Atom 0.000225 0.000308 0.001515 24 Atom -0.000017 -0.000931 -0.000045 25 Atom -0.000661 0.000291 -0.000822 26 Atom -0.001930 -0.001129 -0.002892 27 Atom 0.001661 -0.002255 0.002466 28 Atom 0.001889 0.000226 0.001644 29 Atom -0.000147 0.000160 -0.000233 30 Atom -0.000001 0.000584 0.000138 31 Atom -0.000477 0.000128 -0.000146 32 Atom 0.000872 -0.000537 -0.000159 33 Atom -0.000029 0.000087 -0.000075 34 Atom -0.000033 -0.014683 0.000177 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0085 0.963 0.343 0.321 0.8175 0.2396 -0.5237 1 Cd(111 Bbb -0.0018 0.200 0.071 0.067 -0.0281 0.9249 0.3791 Bcc 0.0102 -1.162 -0.415 -0.388 0.5752 -0.2952 0.7629 Baa -0.0827 -3.391 -1.210 -1.131 0.9009 0.2487 -0.3557 2 S(33) Bbb -0.0799 -3.277 -1.169 -1.093 0.4319 -0.4329 0.7912 Bcc 0.1626 6.667 2.379 2.224 -0.0428 0.8664 0.4974 Baa -0.0011 0.182 0.065 0.061 0.8932 -0.1764 -0.4136 3 Te(125 Bbb -0.0003 0.059 0.021 0.020 0.2792 0.9386 0.2026 Bcc 0.0014 -0.241 -0.086 -0.080 0.3525 -0.2965 0.8876 Baa -0.0163 -2.183 -0.779 -0.728 0.1834 -0.5874 0.7883 4 C(13) Bbb -0.0126 -1.690 -0.603 -0.564 0.9342 0.3538 0.0463 Bcc 0.0289 3.873 1.382 1.292 -0.3061 0.7279 0.6136 Baa -0.0004 0.046 0.016 0.015 -0.6744 0.0317 0.7376 5 Cd(111 Bbb -0.0003 0.034 0.012 0.011 0.2180 0.9631 0.1580 Bcc 0.0007 -0.079 -0.028 -0.026 0.7054 -0.2674 0.6564 Baa -0.0052 -0.701 -0.250 -0.234 0.1000 0.9782 0.1820 6 C(13) Bbb -0.0012 -0.159 -0.057 -0.053 -0.5213 -0.1043 0.8470 Bcc 0.0064 0.860 0.307 0.287 0.8475 -0.1796 0.4995 Baa -0.0006 0.069 0.025 0.023 -0.4118 0.8354 0.3640 7 Cd(111 Bbb -0.0004 0.049 0.018 0.017 0.9048 0.4223 0.0545 Bcc 0.0010 -0.119 -0.042 -0.040 0.1082 -0.3518 0.9298 Baa -0.0160 1.158 0.413 0.386 -0.3037 0.9382 0.1661 8 O(17) Bbb -0.0109 0.788 0.281 0.263 0.8566 0.1925 0.4787 Bcc 0.0269 -1.946 -0.694 -0.649 -0.4171 -0.2877 0.8621 Baa -0.0013 0.144 0.051 0.048 0.1631 0.9851 0.0537 9 Cd(111 Bbb -0.0010 0.118 0.042 0.039 0.9852 -0.1598 -0.0614 Bcc 0.0023 -0.262 -0.094 -0.087 0.0519 -0.0630 0.9967 Baa -0.0218 1.575 0.562 0.525 0.1144 0.9597 -0.2568 10 O(17) Bbb -0.0107 0.775 0.276 0.258 -0.0466 0.2634 0.9635 Bcc 0.0325 -2.350 -0.838 -0.784 0.9923 -0.0983 0.0749 Baa -0.0013 0.218 0.078 0.073 -0.3388 -0.4391 0.8321 11 Te(125 Bbb -0.0010 0.166 0.059 0.055 0.0712 0.8699 0.4880 Bcc 0.0023 -0.384 -0.137 -0.128 0.9381 -0.2246 0.2635 Baa -0.0036 0.616 0.220 0.205 0.8645 0.2659 0.4266 12 Te(125 Bbb -0.0014 0.235 0.084 0.078 -0.4538 0.7777 0.4350 Bcc 0.0050 -0.850 -0.303 -0.284 -0.2160 -0.5697 0.7930 Baa -0.0106 -5.651 -2.017 -1.885 0.2660 -0.6300 0.7297 13 H(1) Bbb -0.0027 -1.451 -0.518 -0.484 0.5900 0.7050 0.3936 Bcc 0.0133 7.102 2.534 2.369 0.7623 -0.3258 -0.5592 Baa -0.0102 1.733 0.619 0.578 -0.4041 0.6908 -0.5996 14 Te(125 Bbb -0.0091 1.552 0.554 0.518 0.9117 0.2513 -0.3249 Bcc 0.0194 -3.285 -1.172 -1.096 0.0738 0.6780 0.7314 Baa -0.0066 -3.500 -1.249 -1.167 0.4482 -0.2154 0.8676 15 H(1) Bbb -0.0025 -1.357 -0.484 -0.453 -0.1672 0.9332 0.3181 Bcc 0.0091 4.857 1.733 1.620 0.8782 0.2876 -0.3822 Baa -0.0003 0.047 0.017 0.016 -0.5745 0.1483 0.8050 16 Te(125 Bbb -0.0001 0.022 0.008 0.007 0.4673 0.8668 0.1738 Bcc 0.0004 -0.068 -0.024 -0.023 0.6720 -0.4760 0.5673 Baa -0.0018 -0.985 -0.351 -0.329 -0.0374 0.9926 -0.1155 17 H(1) Bbb -0.0009 -0.456 -0.163 -0.152 -0.7003 0.0564 0.7116 Bcc 0.0027 1.441 0.514 0.481 0.7129 0.1075 0.6930 Baa -0.0005 0.084 0.030 0.028 -0.5412 -0.1617 0.8252 18 Te(125 Bbb 0.0000 -0.004 -0.001 -0.001 -0.1416 0.9848 0.1001 Bcc 0.0005 -0.081 -0.029 -0.027 0.8288 0.0627 0.5560 Baa -0.0006 0.069 0.024 0.023 -0.1667 -0.6145 0.7711 19 Cd(111 Bbb -0.0005 0.054 0.019 0.018 -0.1638 0.7884 0.5929 Bcc 0.0011 -0.122 -0.044 -0.041 0.9723 0.0274 0.2321 Baa -0.0005 0.053 0.019 0.018 -0.5438 -0.2247 0.8086 20 Cd(111 Bbb -0.0004 0.049 0.017 0.016 0.3606 0.8075 0.4669 Bcc 0.0009 -0.102 -0.037 -0.034 0.7578 -0.5455 0.3581 Baa -0.0017 0.286 0.102 0.096 -0.1921 0.9517 0.2396 21 Te(125 Bbb -0.0004 0.069 0.025 0.023 0.9741 0.1552 0.1645 Bcc 0.0021 -0.355 -0.127 -0.119 -0.1193 -0.2650 0.9568 Baa -0.0004 0.073 0.026 0.024 -0.2292 0.6695 0.7066 22 Te(125 Bbb -0.0003 0.044 0.016 0.015 0.9570 0.2877 0.0378 Bcc 0.0007 -0.117 -0.042 -0.039 0.1780 -0.6848 0.7066 Baa -0.0016 0.271 0.097 0.090 -0.1024 0.9083 -0.4057 23 Te(125 Bbb -0.0009 0.145 0.052 0.048 0.9883 0.0464 -0.1456 Bcc 0.0025 -0.416 -0.149 -0.139 0.1134 0.4158 0.9024 Baa -0.0017 0.288 0.103 0.096 0.0215 0.9996 0.0184 24 Te(125 Bbb -0.0005 0.086 0.031 0.029 0.9288 -0.0268 0.3696 Bcc 0.0022 -0.374 -0.133 -0.125 -0.3699 -0.0091 0.9290 Baa -0.0008 0.094 0.033 0.031 0.7408 0.5763 0.3451 25 Cd(111 Bbb -0.0005 0.063 0.022 0.021 -0.5644 0.2553 0.7851 Bcc 0.0014 -0.156 -0.056 -0.052 -0.3644 0.7763 -0.5144 Baa -0.0042 0.474 0.169 0.158 0.5094 0.7084 0.4886 26 Cd(111 Bbb 0.0009 -0.102 -0.036 -0.034 0.8576 -0.3715 -0.3556 Bcc 0.0033 -0.372 -0.133 -0.124 0.0704 -0.6002 0.7968 Baa -0.0047 0.538 0.192 0.179 -0.3813 0.7655 -0.5182 27 Cd(111 Bbb 0.0013 -0.146 -0.052 -0.049 0.5234 0.6409 0.5615 Bcc 0.0035 -0.392 -0.140 -0.131 0.7620 -0.0571 -0.6451 Baa -0.0037 0.421 0.150 0.140 -0.3385 0.8991 -0.2775 28 Cd(111 Bbb 0.0010 -0.116 -0.041 -0.039 -0.7020 -0.0450 0.7108 Bcc 0.0027 -0.304 -0.109 -0.101 0.6266 0.4354 0.6464 Baa -0.0002 0.022 0.008 0.007 0.1708 0.7823 0.5990 29 Cd(111 Bbb -0.0002 0.021 0.008 0.007 0.8881 0.1410 -0.4375 Bcc 0.0004 -0.043 -0.015 -0.014 0.4267 -0.6067 0.6707 Baa -0.0005 0.055 0.020 0.018 0.4837 0.6991 -0.5267 30 Cd(111 Bbb -0.0003 0.034 0.012 0.011 -0.5578 0.7099 0.4300 Bcc 0.0008 -0.089 -0.032 -0.030 0.6745 0.0858 0.7333 Baa -0.0004 0.065 0.023 0.022 -0.4942 -0.1487 0.8566 31 Te(125 Bbb -0.0003 0.056 0.020 0.019 0.6684 0.5650 0.4837 Bcc 0.0007 -0.122 -0.043 -0.041 -0.5559 0.8116 -0.1798 Baa -0.0017 0.290 0.104 0.097 0.1138 0.0663 0.9913 32 Te(125 Bbb -0.0010 0.176 0.063 0.059 -0.2470 0.9683 -0.0364 Bcc 0.0027 -0.466 -0.166 -0.156 0.9623 0.2407 -0.1266 Baa -0.0011 0.120 0.043 0.040 0.0253 0.9991 0.0337 33 Cd(111 Bbb 0.0000 0.006 0.002 0.002 0.9968 -0.0226 -0.0772 Bcc 0.0011 -0.126 -0.045 -0.042 0.0764 -0.0355 0.9964 Baa -0.0100 1.694 0.605 0.565 0.6679 -0.4667 0.5798 34 Te(125 Bbb -0.0098 1.657 0.591 0.553 0.3564 0.8844 0.3015 Bcc 0.0197 -3.351 -1.196 -1.118 -0.6534 0.0053 0.7570 --------------------------------------------------------------------------------- 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12298 LenP2D= 31051. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.021151927 0.007497673 0.028926793 2 16 0.033884886 -0.017213017 -0.054950739 3 52 -0.004419537 -0.000269627 0.025029026 4 6 -0.008503203 -0.009869469 -0.044887326 5 48 -0.016192624 -0.000774510 -0.001655017 6 6 0.017437251 0.004704667 -0.030912849 7 48 0.009117819 -0.010160345 0.003065260 8 8 0.027758896 0.003679203 0.037781967 9 48 0.009599734 0.010838265 0.003419239 10 8 -0.026095392 -0.001482601 0.013497576 11 52 0.013162536 -0.000758741 -0.002367310 12 52 -0.008521186 0.033999401 0.006971780 13 1 -0.004694793 -0.007042744 0.003562240 14 52 -0.016052878 -0.027282014 -0.002131093 15 1 -0.005376774 0.010977778 -0.001419495 16 52 0.025413632 0.005100275 0.029148023 17 1 -0.003040690 0.003444022 -0.025597940 18 52 0.024896868 -0.005450257 0.027510818 19 48 0.001874974 -0.006157299 -0.021656981 20 48 0.001957867 0.007047231 -0.022495180 21 52 -0.025504756 0.021944862 0.018070438 22 52 -0.015933036 0.026659395 0.021352796 23 52 -0.018165352 -0.025611589 0.020523933 24 52 -0.025662278 -0.021516031 0.017579594 25 48 0.013751684 0.004354857 -0.019148818 26 48 -0.001452635 -0.001855186 -0.012886957 27 48 -0.001868013 0.002122559 -0.014642589 28 48 0.015883973 -0.008600585 -0.017107109 29 48 0.001511045 0.000193910 -0.002269772 30 48 0.002608864 0.000049981 -0.001269107 31 52 0.000041938 0.003330083 0.001527654 32 52 -0.000356184 -0.002667813 0.001714689 33 48 0.001006014 0.000496910 -0.003204061 34 52 -0.039220577 0.000270755 0.018920519 ------------------------------------------------------------------- Cartesian Forces: Max 0.054950739 RMS 0.017235801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.178622595 RMS 0.018292622 Search for a local minimum. Step number 1 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.00501 0.00635 0.01295 Eigenvalues --- 0.01311 0.01327 0.01513 0.01537 0.01611 Eigenvalues --- 0.01647 0.01726 0.01855 0.02095 0.02129 Eigenvalues --- 0.02611 0.02934 0.03103 0.03285 0.03365 Eigenvalues --- 0.03452 0.03532 0.04676 0.04956 0.04994 Eigenvalues --- 0.05399 0.05642 0.05769 0.06127 0.06367 Eigenvalues --- 0.06520 0.06557 0.06716 0.06876 0.06888 Eigenvalues --- 0.07030 0.07046 0.07056 0.07060 0.07120 Eigenvalues --- 0.07191 0.07223 0.07304 0.07318 0.07431 Eigenvalues --- 0.07503 0.07596 0.07612 0.07669 0.07752 Eigenvalues --- 0.07842 0.07885 0.08003 0.08045 0.08215 Eigenvalues --- 0.08329 0.08374 0.08388 0.08484 0.09053 Eigenvalues --- 0.09378 0.09544 0.09840 0.10198 0.10954 Eigenvalues --- 0.11161 0.11419 0.11694 0.12063 0.12379 Eigenvalues --- 0.12404 0.12775 0.12957 0.13192 0.13458 Eigenvalues --- 0.13814 0.14404 0.15474 0.15575 0.16000 Eigenvalues --- 0.16051 0.16088 0.17015 0.18679 0.18924 Eigenvalues --- 0.22109 0.25000 0.25000 0.25000 0.27758 Eigenvalues --- 0.28519 0.37230 0.37230 0.40989 0.55473 Eigenvalues --- 0.80209 RFO step: Lambda=-2.54843972D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.19437644 RMS(Int)= 0.00611402 Iteration 2 RMS(Cart)= 0.02989704 RMS(Int)= 0.00029628 Iteration 3 RMS(Cart)= 0.00040649 RMS(Int)= 0.00026624 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00026624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57314 0.09086 0.00000 0.11001 0.11001 4.68315 R2 5.51333 0.03712 0.00000 0.05632 0.05632 5.56964 R3 5.35382 0.01080 0.00000 0.01437 0.01416 5.36798 R4 5.33720 0.04252 0.00000 0.05736 0.05748 5.39469 R5 5.33399 0.03773 0.00000 0.05140 0.05133 5.38532 R6 3.36371 0.00734 0.00000 0.00620 0.00620 3.36991 R7 5.39809 0.01093 0.00000 0.01754 0.01755 5.41564 R8 5.39410 0.00733 0.00000 0.01134 0.01124 5.40533 R9 5.39666 0.00996 0.00000 0.01423 0.01430 5.41096 R10 2.91018 -0.00007 0.00000 -0.00006 -0.00006 2.91012 R11 2.02201 0.00900 0.00000 0.00646 0.00646 2.02846 R12 2.02201 0.01060 0.00000 0.00761 0.00761 2.02961 R13 5.12371 0.01738 0.00000 0.02415 0.02415 5.14786 R14 5.14241 0.01832 0.00000 0.02519 0.02529 5.16771 R15 2.70231 -0.02787 0.00000 -0.01887 -0.01887 2.68343 R16 2.37803 -0.02732 0.00000 -0.01163 -0.01163 2.36640 R17 5.14951 0.01203 0.00000 0.01595 0.01595 5.16546 R18 5.18090 0.01390 0.00000 0.01860 0.01853 5.19943 R19 1.81414 0.02442 0.00000 0.01358 0.01358 1.82771 R20 5.18619 0.01443 0.00000 0.01899 0.01896 5.20515 R21 5.14989 0.01298 0.00000 0.01705 0.01707 5.16696 R22 5.35338 0.00963 0.00000 0.01177 0.01166 5.36503 R23 5.35581 0.01184 0.00000 0.01470 0.01468 5.37049 R24 5.29009 0.01039 0.00000 0.01601 0.01610 5.30619 R25 5.33504 0.03678 0.00000 0.05143 0.05139 5.38643 R26 5.33269 0.03648 0.00000 0.05107 0.05103 5.38372 R27 5.27379 0.01496 0.00000 0.02267 0.02283 5.29662 R28 5.23264 0.02305 0.00000 0.03047 0.03041 5.26304 R29 5.12396 0.00919 0.00000 0.01165 0.01168 5.13564 R30 5.24199 0.02345 0.00000 0.03051 0.03054 5.27253 R31 5.12023 0.00884 0.00000 0.01108 0.01107 5.13130 R32 5.25851 0.00669 0.00000 0.00971 0.00973 5.26824 R33 5.25121 0.00608 0.00000 0.00869 0.00867 5.25988 R34 5.22446 0.02279 0.00000 0.02805 0.02806 5.25251 R35 5.13906 0.00762 0.00000 0.01302 0.01291 5.15196 R36 5.21608 0.02032 0.00000 0.02993 0.02994 5.24601 R37 5.11569 0.00939 0.00000 0.01251 0.01255 5.12824 R38 5.21032 0.02081 0.00000 0.03049 0.03060 5.24092 R39 5.10954 0.01052 0.00000 0.01401 0.01401 5.12354 R40 5.22347 0.02294 0.00000 0.02866 0.02861 5.25207 R41 5.13844 0.00854 0.00000 0.01423 0.01412 5.15256 R42 5.27838 0.00588 0.00000 0.00750 0.00758 5.28596 R43 5.28023 0.01392 0.00000 0.01817 0.01820 5.29843 R44 5.27576 0.01136 0.00000 0.01508 0.01513 5.29089 R45 5.26887 0.00521 0.00000 0.00683 0.00692 5.27579 A1 2.66252 0.06981 0.00000 0.08819 0.08870 2.75123 A2 1.91082 -0.06713 0.00000 -0.08403 -0.08455 1.82627 A3 1.36328 0.02671 0.00000 0.03599 0.03677 1.40005 A4 1.25372 0.03045 0.00000 0.03831 0.04080 1.29452 A5 1.70373 -0.00225 0.00000 -0.00384 -0.00373 1.70000 A6 1.65413 -0.00881 0.00000 -0.01353 -0.01369 1.64044 A7 1.63887 -0.00159 0.00000 -0.00461 -0.00447 1.63440 A8 2.00346 0.00139 0.00000 0.00494 0.00496 2.00841 A9 1.97550 0.00398 0.00000 0.00895 0.00927 1.98477 A10 2.25911 -0.00117 0.00000 -0.00663 -0.00729 2.25182 A11 1.91063 0.17862 0.00000 0.15926 0.15926 2.06990 A12 1.80862 -0.00235 0.00000 -0.00442 -0.00452 1.80410 A13 1.83653 0.00657 0.00000 0.00955 0.00973 1.84626 A14 1.84410 0.00105 0.00000 0.00313 0.00299 1.84708 A15 1.97354 -0.00178 0.00000 -0.00296 -0.00290 1.97064 A16 1.95366 -0.00236 0.00000 -0.00369 -0.00367 1.94999 A17 2.02410 -0.00037 0.00000 -0.00043 -0.00053 2.02357 A18 1.91063 -0.01306 0.00000 -0.01266 -0.01267 1.89797 A19 1.91063 0.00238 0.00000 0.00216 0.00215 1.91279 A20 1.91063 0.00960 0.00000 0.01015 0.01010 1.92073 A21 1.91063 0.00567 0.00000 0.00564 0.00565 1.91628 A22 1.91063 -0.00567 0.00000 -0.00756 -0.00755 1.90309 A23 1.91063 0.00108 0.00000 0.00227 0.00226 1.91289 A24 2.11046 0.00280 0.00000 0.00343 0.00340 2.11386 A25 2.11868 0.00199 0.00000 0.00282 0.00274 2.12142 A26 2.01707 -0.00445 0.00000 -0.00564 -0.00553 2.01154 A27 2.09440 -0.01577 0.00000 -0.01406 -0.01406 2.08033 A28 2.09440 0.01889 0.00000 0.01684 0.01684 2.11124 A29 2.09440 -0.00311 0.00000 -0.00278 -0.00278 2.09162 A30 2.05127 0.00157 0.00000 0.00264 0.00263 2.05390 A31 2.09789 0.00469 0.00000 0.00495 0.00487 2.10276 A32 2.09051 -0.00569 0.00000 -0.00653 -0.00646 2.08405 A33 1.91063 -0.00035 0.00000 -0.00038 -0.00038 1.91025 A34 2.10228 0.00650 0.00000 0.00688 0.00689 2.10917 A35 2.05539 0.00211 0.00000 0.00285 0.00293 2.05831 A36 2.08151 -0.00805 0.00000 -0.00875 -0.00883 2.07268 A37 1.76891 -0.00028 0.00000 -0.00013 -0.00030 1.76861 A38 1.76251 0.00107 0.00000 0.00194 0.00190 1.76441 A39 2.05191 0.00401 0.00000 0.00683 0.00693 2.05884 A40 1.82025 0.00186 0.00000 0.00041 0.00037 1.82062 A41 1.67389 0.00136 0.00000 0.00517 0.00534 1.67923 A42 2.12805 -0.00370 0.00000 -0.00584 -0.00583 2.12222 A43 1.68307 0.00069 0.00000 0.00443 0.00461 1.68768 A44 1.85095 -0.00188 0.00000 -0.00486 -0.00513 1.84583 A45 2.12523 -0.00417 0.00000 -0.00656 -0.00654 2.11869 A46 1.45974 -0.00240 0.00000 -0.00262 -0.00270 1.45704 A47 1.84722 -0.00654 0.00000 -0.00694 -0.00696 1.84026 A48 1.74784 -0.00329 0.00000 -0.00412 -0.00411 1.74373 A49 1.49744 0.00013 0.00000 -0.00051 -0.00042 1.49703 A50 1.83074 -0.00521 0.00000 -0.00560 -0.00556 1.82518 A51 1.74847 -0.00436 0.00000 -0.00504 -0.00511 1.74336 A52 2.02484 -0.00343 0.00000 -0.00452 -0.00464 2.02020 A53 2.15577 0.00592 0.00000 0.00617 0.00612 2.16189 A54 2.07427 -0.00317 0.00000 -0.00251 -0.00237 2.07190 A55 2.07549 -0.00112 0.00000 -0.00282 -0.00275 2.07274 A56 2.11671 0.00559 0.00000 0.00630 0.00621 2.12292 A57 2.05985 -0.00504 0.00000 -0.00418 -0.00416 2.05569 A58 1.45783 0.00203 0.00000 0.00082 0.00077 1.45860 A59 1.84203 -0.00552 0.00000 -0.00659 -0.00650 1.83553 A60 1.70875 -0.00599 0.00000 -0.00740 -0.00752 1.70123 A61 1.49110 -0.00322 0.00000 -0.00326 -0.00336 1.48773 A62 1.84980 -0.00631 0.00000 -0.00627 -0.00626 1.84355 A63 1.67439 -0.00618 0.00000 -0.00576 -0.00576 1.66863 A64 1.49367 -0.00156 0.00000 -0.00157 -0.00156 1.49211 A65 1.86314 -0.00813 0.00000 -0.00816 -0.00820 1.85494 A66 1.66374 -0.00501 0.00000 -0.00405 -0.00397 1.65977 A67 1.45490 0.00279 0.00000 0.00228 0.00224 1.45714 A68 1.83843 -0.00682 0.00000 -0.00778 -0.00777 1.83067 A69 1.70716 -0.00434 0.00000 -0.00554 -0.00561 1.70155 A70 2.02190 0.00393 0.00000 0.00381 0.00386 2.02576 A71 2.07635 -0.00342 0.00000 -0.00210 -0.00211 2.07423 A72 2.15471 -0.00108 0.00000 -0.00248 -0.00253 2.15218 A73 2.04544 -0.00440 0.00000 -0.00325 -0.00328 2.04216 A74 2.10934 0.03016 0.00000 0.03417 0.03401 2.14336 A75 2.09509 -0.02654 0.00000 -0.03179 -0.03161 2.06348 A76 2.04330 -0.00410 0.00000 -0.00312 -0.00311 2.04019 A77 2.10811 0.03060 0.00000 0.03456 0.03437 2.14247 A78 2.09613 -0.02756 0.00000 -0.03272 -0.03254 2.06359 A79 2.01898 0.00305 0.00000 0.00341 0.00336 2.02234 A80 2.05992 -0.00224 0.00000 -0.00116 -0.00103 2.05889 A81 2.17891 -0.00159 0.00000 -0.00339 -0.00350 2.17541 A82 2.21748 0.01231 0.00000 0.01360 0.01365 2.23113 A83 2.20407 0.01191 0.00000 0.01321 0.01324 2.21730 A84 1.36968 0.00706 0.00000 0.00884 0.00889 1.37858 A85 1.34000 0.00710 0.00000 0.00958 0.00962 1.34961 A86 2.26271 0.01190 0.00000 0.01428 0.01418 2.27689 A87 1.43446 0.00474 0.00000 0.00627 0.00568 1.44013 D1 0.37209 0.01045 0.00000 0.01783 0.01827 0.39036 D2 -2.93669 0.00700 0.00000 0.01038 0.01018 -2.92651 D3 -0.97608 0.02190 0.00000 0.03320 0.03126 -0.94482 D4 1.44629 -0.02045 0.00000 -0.02833 -0.02662 1.41967 D5 2.98487 -0.00889 0.00000 -0.01426 -0.01463 2.97024 D6 -1.22237 -0.00913 0.00000 -0.01547 -0.01576 -1.23813 D7 0.92799 -0.00564 0.00000 -0.00947 -0.00976 0.91823 D8 0.00222 -0.00185 0.00000 -0.00250 -0.00261 -0.00039 D9 2.07817 -0.00209 0.00000 -0.00371 -0.00374 2.07443 D10 -2.05466 0.00140 0.00000 0.00229 0.00226 -2.05240 D11 -2.01935 -0.00125 0.00000 -0.00438 -0.00459 -2.02394 D12 0.05660 -0.00148 0.00000 -0.00559 -0.00572 0.05088 D13 2.20696 0.00200 0.00000 0.00041 0.00028 2.20724 D14 1.99251 0.00161 0.00000 0.00529 0.00555 1.99805 D15 -2.21473 0.00138 0.00000 0.00408 0.00442 -2.21031 D16 -0.06438 0.00486 0.00000 0.01007 0.01042 -0.05396 D17 -1.99102 -0.00388 0.00000 -0.00270 -0.00321 -1.99423 D18 2.17478 -0.00848 0.00000 -0.01071 -0.01126 2.16353 D19 1.07311 0.00498 0.00000 0.00709 0.00729 1.08040 D20 -1.04428 0.00038 0.00000 -0.00091 -0.00075 -1.04503 D21 2.79878 -0.00570 0.00000 -0.00892 -0.00888 2.78990 D22 0.68140 -0.01030 0.00000 -0.01693 -0.01692 0.66448 D23 -0.63002 0.00699 0.00000 0.01219 0.01218 -0.61784 D24 -2.74740 0.00239 0.00000 0.00419 0.00413 -2.74327 D25 -2.55698 0.06813 0.00000 0.09078 0.09076 -2.46622 D26 1.54277 0.07103 0.00000 0.09496 0.09487 1.63764 D27 1.05266 -0.00148 0.00000 0.00262 0.00271 1.05536 D28 -1.13077 0.00141 0.00000 0.00680 0.00682 -1.12396 D29 -0.70429 0.00506 0.00000 0.01262 0.01272 -0.69157 D30 -2.88772 0.00796 0.00000 0.01680 0.01683 -2.87089 D31 2.78120 -0.01128 0.00000 -0.01631 -0.01604 2.76515 D32 0.59777 -0.00838 0.00000 -0.01213 -0.01193 0.58583 D33 -1.58263 -0.07216 0.00000 -0.09791 -0.09689 -1.67952 D34 2.50644 -0.06724 0.00000 -0.09098 -0.08995 2.41649 D35 1.14065 -0.00493 0.00000 -0.01118 -0.01145 1.12921 D36 -1.05346 -0.00001 0.00000 -0.00424 -0.00450 -1.05796 D37 2.88606 -0.00753 0.00000 -0.01616 -0.01625 2.86982 D38 0.69195 -0.00262 0.00000 -0.00922 -0.00930 0.68265 D39 -0.59500 0.00821 0.00000 0.01182 0.01157 -0.58343 D40 -2.78911 0.01312 0.00000 0.01876 0.01851 -2.77060 D41 -3.14159 -0.00779 0.00000 -0.01174 -0.01177 3.12982 D42 -1.04720 -0.00739 0.00000 -0.01127 -0.01129 -1.05849 D43 1.04720 0.00127 0.00000 -0.00095 -0.00090 1.04630 D44 1.44029 0.00275 0.00000 0.00363 0.00380 1.44409 D45 -1.39974 0.00217 0.00000 0.00214 0.00228 -1.39746 D46 -0.53874 -0.00283 0.00000 -0.00375 -0.00377 -0.54251 D47 2.90441 -0.00341 0.00000 -0.00524 -0.00529 2.89912 D48 -2.86381 0.00167 0.00000 0.00325 0.00323 -2.86058 D49 0.57934 0.00109 0.00000 0.00175 0.00171 0.58105 D50 1.39819 0.00233 0.00000 0.00707 0.00712 1.40531 D51 -1.43017 0.00138 0.00000 0.00458 0.00463 -1.42554 D52 -2.92295 0.00247 0.00000 0.00591 0.00597 -2.91698 D53 0.53187 0.00152 0.00000 0.00342 0.00348 0.53535 D54 -0.63237 -0.00323 0.00000 -0.00305 -0.00295 -0.63532 D55 2.82245 -0.00418 0.00000 -0.00553 -0.00544 2.81701 D56 1.43130 -0.00424 0.00000 -0.00799 -0.00821 1.42309 D57 -1.39373 -0.00469 0.00000 -0.00981 -0.01003 -1.40376 D58 -0.52568 -0.00096 0.00000 -0.00279 -0.00283 -0.52851 D59 2.93248 -0.00141 0.00000 -0.00461 -0.00465 2.92783 D60 -2.82557 0.00442 0.00000 0.00575 0.00564 -2.81993 D61 0.63259 0.00397 0.00000 0.00393 0.00382 0.63641 D62 2.61799 -0.00168 0.00000 -0.00241 -0.00244 2.61556 D63 -0.52360 -0.00199 0.00000 -0.00294 -0.00297 -0.52657 D64 0.52360 -0.00007 0.00000 -0.00075 -0.00075 0.52285 D65 -2.61799 -0.00037 0.00000 -0.00128 -0.00128 -2.61927 D66 -1.57080 -0.00139 0.00000 -0.00235 -0.00232 -1.57312 D67 1.57080 -0.00170 0.00000 -0.00288 -0.00285 1.56794 D68 -1.07473 0.00072 0.00000 0.00070 0.00063 -1.07410 D69 0.64923 -0.00290 0.00000 -0.00382 -0.00386 0.64537 D70 1.78196 0.00225 0.00000 0.00340 0.00332 1.78528 D71 -2.77726 -0.00138 0.00000 -0.00112 -0.00118 -2.77844 D72 1.02792 -0.00120 0.00000 -0.00095 -0.00095 1.02698 D73 -0.70745 0.00313 0.00000 0.00423 0.00427 -0.70318 D74 -1.82731 -0.00287 0.00000 -0.00376 -0.00375 -1.83106 D75 2.72051 0.00146 0.00000 0.00142 0.00146 2.72197 D76 2.61799 0.00750 0.00000 0.01260 0.01261 2.63060 D77 -0.52360 0.00781 0.00000 0.01314 0.01313 -0.51047 D78 -1.02420 0.00160 0.00000 0.00165 0.00186 -1.02233 D79 0.65894 -0.00364 0.00000 -0.00529 -0.00521 0.65373 D80 1.80554 0.00448 0.00000 0.00626 0.00642 1.81196 D81 -2.79451 -0.00076 0.00000 -0.00068 -0.00065 -2.79516 D82 1.01215 -0.00135 0.00000 -0.00197 -0.00200 1.01014 D83 -0.64378 0.00564 0.00000 0.00460 0.00456 -0.63922 D84 -1.80919 -0.00367 0.00000 -0.00621 -0.00621 -1.81540 D85 2.81807 0.00332 0.00000 0.00036 0.00035 2.81842 D86 -1.01652 -0.00010 0.00000 0.00007 0.00001 -1.01651 D87 0.62830 -0.00535 0.00000 -0.00419 -0.00412 0.62417 D88 1.80382 0.00223 0.00000 0.00405 0.00398 1.80780 D89 -2.83455 -0.00302 0.00000 -0.00021 -0.00016 -2.83470 D90 1.02398 -0.00019 0.00000 -0.00020 -0.00031 1.02367 D91 -0.65703 0.00300 0.00000 0.00429 0.00427 -0.65276 D92 -1.80493 -0.00333 0.00000 -0.00489 -0.00497 -1.80990 D93 2.79725 -0.00014 0.00000 -0.00040 -0.00039 2.79685 D94 -1.61789 -0.00655 0.00000 -0.01077 -0.01079 -1.62868 D95 1.26673 -0.01015 0.00000 -0.01513 -0.01520 1.25153 D96 0.28290 -0.00388 0.00000 -0.00586 -0.00598 0.27692 D97 -3.11567 -0.00748 0.00000 -0.01022 -0.01039 -3.12606 D98 1.59208 0.00653 0.00000 0.01057 0.01054 1.60262 D99 -1.27875 0.00973 0.00000 0.01421 0.01422 -1.26453 D100 -0.31237 0.00465 0.00000 0.00688 0.00700 -0.30537 D101 3.09999 0.00785 0.00000 0.01051 0.01068 3.11067 D102 -1.63816 -0.00301 0.00000 -0.00673 -0.00683 -1.64499 D103 1.25095 -0.00546 0.00000 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-0.00194 -0.00200 0.66621 D122 -0.91632 0.00300 0.00000 0.00500 0.00506 -0.91126 D123 0.58815 -0.00148 0.00000 0.00001 0.00002 0.58817 D124 0.40763 0.00361 0.00000 0.00536 0.00533 0.41296 D125 -2.48963 0.00562 0.00000 0.00813 0.00816 -2.48147 D126 2.22971 -0.00153 0.00000 -0.00027 -0.00022 2.22949 D127 -0.66755 0.00048 0.00000 0.00251 0.00260 -0.66494 D128 0.94158 -0.00130 0.00000 -0.00339 -0.00335 0.93822 D129 -0.59993 0.00060 0.00000 -0.00058 -0.00066 -0.60059 D130 -1.46910 0.00267 0.00000 0.00311 0.00319 -1.46592 D131 1.40868 -0.00101 0.00000 -0.00160 -0.00161 1.40707 D132 1.45514 -0.00123 0.00000 -0.00134 -0.00135 1.45380 D133 -1.41803 0.00137 0.00000 0.00208 0.00211 -1.41592 D134 -0.41819 -0.00146 0.00000 -0.00184 -0.00186 -0.42005 D135 2.45140 0.00032 0.00000 0.00031 0.00028 2.45168 D136 -2.24836 0.00342 0.00000 0.00415 0.00403 -2.24433 D137 0.62123 0.00520 0.00000 0.00629 0.00617 0.62740 D138 -0.89914 0.00214 0.00000 0.00424 0.00416 -0.89498 D139 0.59205 0.00201 0.00000 0.00235 0.00224 0.59429 D140 0.39397 0.00329 0.00000 0.00354 0.00341 0.39738 D141 -2.48256 0.00619 0.00000 0.00711 0.00702 -2.47554 D142 2.23760 -0.00300 0.00000 -0.00275 -0.00284 2.23476 D143 -0.63893 -0.00010 0.00000 0.00083 0.00077 -0.63816 D144 0.91498 -0.00464 0.00000 -0.00546 -0.00546 0.90952 D145 -0.60231 0.00102 0.00000 0.00013 0.00018 -0.60213 D146 -0.37255 -0.00486 0.00000 -0.00542 -0.00540 -0.37795 D147 2.52314 -0.00885 0.00000 -0.01092 -0.01093 2.51222 D148 -2.23038 0.00318 0.00000 0.00269 0.00274 -2.22764 D149 0.66531 -0.00082 0.00000 -0.00281 -0.00278 0.66253 D150 -0.91180 0.00379 0.00000 0.00450 0.00444 -0.90736 D151 0.60622 0.00004 0.00000 0.00102 0.00103 0.60724 D152 0.40829 0.00409 0.00000 0.00489 0.00506 0.41335 D153 -2.45193 0.00301 0.00000 0.00393 0.00405 -2.44787 D154 2.23462 -0.00214 0.00000 -0.00227 -0.00209 2.23253 D155 -0.62560 -0.00322 0.00000 -0.00323 -0.00309 -0.62869 D156 0.89663 -0.00210 0.00000 -0.00391 -0.00389 0.89274 D157 -0.59067 -0.00308 0.00000 -0.00394 -0.00390 -0.59457 D158 -1.39561 0.00340 0.00000 0.00243 0.00246 -1.39315 D159 1.47314 0.00147 0.00000 -0.00041 -0.00039 1.47275 D160 1.44963 -0.02931 0.00000 -0.03465 -0.03497 1.41467 D161 -1.40988 -0.02527 0.00000 -0.03047 -0.03055 -1.44042 D162 -1.43577 0.02755 0.00000 0.03251 0.03274 -1.40304 D163 1.41388 0.02256 0.00000 0.02684 0.02685 1.44073 D164 1.39539 -0.00269 0.00000 -0.00132 -0.00125 1.39414 D165 -1.49504 0.00071 0.00000 0.00373 0.00383 -1.49121 Item Value Threshold Converged? Maximum Force 0.178623 0.000450 NO RMS Force 0.018293 0.000300 NO Maximum Displacement 1.292179 0.001800 NO RMS Displacement 0.219785 0.001200 NO Predicted change in Energy=-1.064415D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.206324 0.061164 1.321540 2 16 0 0.607371 -0.075019 -1.079347 3 52 0 0.788015 0.065624 4.239029 4 6 0 -1.072315 0.280332 -1.561504 5 48 0 3.452672 -0.017442 5.290553 6 6 0 -1.187053 0.145847 -3.091292 7 48 0 -0.565242 2.516035 4.827206 8 8 0 -2.423508 -0.259056 -3.660209 9 48 0 -0.657811 -2.335553 4.824465 10 8 0 -0.208895 0.388465 -3.834567 11 52 0 4.045436 -0.023230 1.359007 12 52 0 0.077914 2.657694 0.955081 13 1 0 -1.738182 -0.413523 -1.084627 14 52 0 -0.011797 -2.490763 0.967792 15 1 0 -1.332698 1.282842 -1.277418 16 52 0 4.939234 2.251725 5.539357 17 1 0 -2.511633 0.122947 -4.544378 18 52 0 4.861483 -2.356785 5.435268 19 48 0 4.512834 -2.497391 2.670606 20 48 0 4.644984 2.368363 2.772319 21 52 0 -3.263678 2.610210 4.401419 22 52 0 0.846030 4.864832 5.075777 23 52 0 0.649508 -4.747873 5.066531 24 52 0 -3.358867 -2.340035 4.399796 25 48 0 1.712716 4.347976 2.489605 26 48 0 -2.558825 1.968835 1.790384 27 48 0 -2.630340 -1.725703 1.789004 28 48 0 1.525871 -4.283918 2.476485 29 48 0 3.183140 4.189647 6.278472 30 48 0 3.037571 -4.204829 6.229804 31 52 0 4.314377 4.874505 1.607278 32 52 0 4.046957 -4.986337 1.504361 33 48 0 -4.187558 0.151871 5.133359 34 52 0 -4.169038 0.149541 0.390842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.478215 0.000000 3 Te 2.947328 5.323301 0.000000 4 C 3.681328 1.783282 6.095335 0.000000 5 Cd 4.561285 6.976725 2.865833 8.216743 0.000000 6 C 5.020808 2.704932 7.592163 1.539968 9.581703 7 Cd 4.631904 6.555604 2.860379 6.787570 4.772507 8 O 6.172200 3.985090 8.533303 2.553669 10.709996 9 Cd 4.635702 6.447147 2.863354 6.913413 4.742041 10 O 5.356810 2.910729 8.141315 2.433928 9.840714 11 Te 2.840613 4.215275 4.348933 5.900247 3.975985 12 Te 2.854745 3.447744 4.243511 3.648024 6.110783 13 H 3.832113 2.369859 5.912070 1.073417 8.230722 14 Te 2.849787 3.226448 4.227978 3.898847 6.066805 15 H 3.833238 2.376317 6.034090 1.074025 8.229748 16 Te 6.043439 8.245364 4.868522 9.510381 2.724130 17 H 6.945216 4.666242 9.382921 3.315712 11.502979 18 Te 6.010775 8.108276 4.887964 9.545636 2.734633 19 Cd 4.393084 5.931499 4.785736 7.537930 3.760082 20 Cd 4.387745 6.091614 4.725469 7.471908 3.668129 21 Te 5.997016 7.227327 4.787223 6.766598 7.266669 22 Te 6.107318 7.895862 4.871952 8.291633 5.538710 23 Te 6.120608 7.720697 4.886072 8.495786 5.503172 24 Te 6.006861 7.133186 4.796840 6.901575 7.251549 25 Cd 4.471864 5.789826 4.717425 6.380722 5.470799 26 Cd 4.246807 4.736822 4.562830 4.036819 7.234264 27 Cd 4.258099 4.629792 4.571283 4.204465 7.223714 28 Cd 4.507299 5.585912 4.750737 6.624825 5.462084 29 Cd 6.747100 8.885914 5.186861 9.739449 4.329923 30 Cd 6.755976 8.739845 5.221154 9.884954 4.311463 31 Te 5.736715 6.742228 6.518181 7.756550 6.183865 32 Te 5.794815 6.528963 6.604651 7.958912 6.275217 33 Cd 6.605463 7.851148 5.056045 7.385284 7.643723 34 Te 5.456054 5.002596 6.275983 3.663121 9.062314 6 7 8 9 10 6 C 0.000000 7 Cd 8.288972 0.000000 8 O 1.420012 9.120883 0.000000 9 Cd 8.312440 4.852472 8.911747 0.000000 10 O 1.252244 8.926357 2.313913 9.088490 0.000000 11 Te 6.871149 6.303541 8.191177 6.283055 6.726220 12 Te 4.927743 3.927731 6.005452 6.359713 5.307767 13 H 2.154841 6.701334 2.669673 6.307042 3.247164 14 Te 4.980874 6.345817 5.675849 3.913483 5.602808 15 H 2.145718 6.275046 3.040561 7.126096 2.932892 16 Te 10.791395 5.556642 12.047656 7.271939 10.855664 17 H 1.966341 9.866200 0.967185 9.861851 2.424239 18 Te 10.749427 7.318706 11.840577 5.553029 10.916729 19 Cd 8.524957 7.454677 9.654129 5.603648 8.540502 20 Cd 8.563537 5.602751 9.911828 7.379550 8.433925 21 Te 8.156357 2.733445 8.598164 5.606254 9.060867 22 Te 9.649003 2.751422 10.642442 7.360044 10.027211 23 Te 9.688732 7.368667 10.283429 2.754445 10.312535 24 Te 8.186133 5.618579 8.376697 2.734240 9.228855 25 Cd 7.563924 3.742924 8.726586 7.465959 7.704899 26 Cd 5.388488 3.673703 5.889888 5.598862 6.297604 27 Cd 5.422460 5.611385 5.646925 3.671078 6.477473 28 Cd 7.614651 7.492529 8.334034 3.752013 8.041763 29 Cd 11.101503 4.354023 12.247565 7.710077 11.323800 30 Cd 11.120191 7.753550 11.966824 4.373216 11.529504 31 Te 8.643061 6.304046 9.974917 9.330481 8.378438 32 Te 8.651833 9.412718 9.533462 6.339132 8.689357 33 Cd 8.754881 4.336378 8.978172 4.329181 9.813737 34 Te 4.584486 6.186192 4.429994 6.177494 5.796025 11 12 13 14 15 11 Te 0.000000 12 Te 4.805386 0.000000 13 H 6.290781 4.109865 0.000000 14 Te 4.764757 5.149254 3.392309 0.000000 15 H 6.130325 2.977264 1.754776 4.585394 0.000000 16 Te 4.842481 6.694238 9.775920 8.240334 9.313662 17 H 8.824199 6.585951 3.585512 6.592775 3.661730 18 Te 4.767318 8.252249 9.478443 6.612499 9.832341 19 Cd 2.839054 7.013305 7.584160 4.834450 8.002956 20 Cd 2.841940 4.923839 7.959883 6.968000 7.301466 21 Te 8.343526 4.800598 6.447232 6.955892 6.143271 22 Te 6.924141 4.737256 8.514092 8.468540 7.611872 23 Te 6.899299 8.489592 7.894581 4.725625 8.974651 24 Te 8.332928 6.975301 6.034647 4.796274 7.032877 25 Cd 5.082055 2.807916 6.881548 7.215137 5.732369 26 Cd 6.911633 2.850377 3.822927 5.201155 3.374224 27 Cd 6.902848 5.219602 3.282609 2.848943 4.487557 28 Cd 5.074488 7.252394 6.189954 2.802853 7.297398 29 Cd 6.533990 6.350417 9.981174 9.112564 9.270048 30 Cd 6.498171 9.147486 9.522748 6.318658 10.274832 31 Te 4.911392 4.825684 8.476029 8.565739 7.287728 32 Te 4.965236 8.630540 7.815455 4.794714 8.716742 33 Cd 9.058619 6.475446 6.706897 6.463160 7.108262 34 Te 8.273136 4.964454 2.898812 4.958501 3.480272 16 17 18 19 20 16 Te 0.000000 17 H 12.717265 0.000000 18 Te 4.610341 12.653270 0.000000 19 Cd 5.564679 10.405062 2.790105 0.000000 20 Cd 2.785083 10.478221 5.428185 4.868611 0.000000 21 Te 8.289221 9.315542 9.579046 9.463479 8.078328 22 Te 4.878273 11.238628 8.270722 8.569284 5.096109 23 Te 8.223119 11.228859 4.857366 5.072516 8.477503 24 Te 9.552033 9.315704 8.285327 8.060927 9.427583 25 Cd 4.909754 9.228917 7.971543 7.398140 3.549224 26 Cd 8.387831 6.598389 9.330441 8.410132 7.281393 27 Cd 9.337212 6.598737 8.355891 7.238623 8.405869 28 Cd 7.984163 9.220327 4.857421 3.485873 7.353178 29 Cd 2.717664 12.888079 6.810551 7.713706 4.212739 30 Cd 6.766101 12.868812 2.715365 4.214218 7.599002 31 Te 4.767669 10.344786 8.200267 7.450832 2.783409 32 Te 8.334680 10.281398 4.798961 2.787834 7.487120 33 Cd 9.374036 9.821820 9.395192 9.422344 9.407504 34 Te 10.671785 5.206159 10.643224 9.358338 9.395828 21 22 23 24 25 21 Te 0.000000 22 Te 4.735798 0.000000 23 Te 8.360430 9.614719 0.000000 24 Te 4.951160 8.369481 4.723272 0.000000 25 Cd 5.607081 2.776071 9.513435 8.608093 0.000000 26 Cd 2.779511 5.547400 8.132694 5.100535 4.939158 27 Cd 5.101565 8.143904 5.534718 2.779278 7.499504 28 Cd 8.612441 9.535099 2.773374 5.598078 8.633926 29 Cd 6.897784 2.713749 9.368424 9.432074 4.067276 30 Cd 9.460100 9.401775 2.711263 6.909472 9.428404 31 Te 8.388157 4.905100 10.862222 10.896165 2.797208 32 Te 10.933703 10.956572 4.928344 8.380495 9.672063 33 Cd 2.726302 6.895820 6.885431 2.726616 7.707786 34 Te 4.791585 8.326673 8.310543 4.788118 7.525071 26 27 28 29 30 26 Cd 0.000000 27 Cd 3.695230 0.000000 28 Cd 7.500159 4.928609 0.000000 29 Cd 7.618734 9.430973 9.434137 0.000000 30 Cd 9.441516 7.615247 4.047085 8.395879 0.000000 31 Te 7.464406 9.582530 9.612907 4.854769 10.268022 32 Te 9.596488 7.436334 2.791826 10.379644 4.894837 33 Cd 4.138793 4.139434 7.705742 8.481870 8.507967 34 Te 2.803807 2.799820 7.512487 10.248959 10.246425 31 32 33 34 31 Te 0.000000 32 Te 9.865004 0.000000 33 Cd 10.345019 10.362338 0.000000 34 Te 9.786385 9.752936 4.742553 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.181526 -0.035591 1.889522 2 16 0 1.242771 -0.437568 4.092639 3 52 0 -0.056677 0.044420 -1.047075 4 6 0 3.022890 -0.487947 4.186085 5 48 0 -2.834140 0.608922 -1.471383 6 6 0 3.434923 -0.731947 5.649709 7 48 0 1.655405 2.167561 -1.908943 8 8 0 4.640795 -1.430416 5.922566 9 48 0 0.643347 -2.577931 -1.959240 10 8 0 2.723591 -0.323579 6.595942 11 52 0 -2.540675 0.507698 2.492465 12 52 0 1.921525 2.224413 2.009350 13 1 0 3.393537 -1.282512 3.566801 14 52 0 0.836044 -2.808688 1.942679 15 1 0 3.435496 0.447551 3.857255 16 52 0 -3.784714 3.159548 -1.363658 17 1 0 5.003924 -1.128491 6.766618 18 52 0 -4.733595 -1.351774 -1.310269 19 48 0 -3.831608 -1.723990 1.303647 20 48 0 -2.875492 3.049671 1.266537 21 52 0 4.330985 1.642389 -2.101792 22 52 0 0.794410 4.779196 -1.817435 23 52 0 -1.197557 -4.626393 -1.916330 24 52 0 3.298791 -3.199697 -2.154422 25 48 0 0.418526 4.317622 0.894065 26 48 0 4.085889 1.022586 0.596625 27 48 0 3.316013 -2.591342 0.557403 28 48 0 -1.359297 -4.130842 0.807615 29 48 0 -1.839429 4.703794 -2.466775 30 48 0 -3.594823 -3.506426 -2.507717 31 52 0 -1.739110 5.350952 2.343620 32 52 0 -3.699638 -4.317243 2.318360 33 48 0 4.490660 -0.912627 -3.039406 34 52 0 5.506846 -1.183120 1.585095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0120566 0.0120196 0.0088045 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3387.2605703692 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. Warning! Te atom 22 may be hypervalent but has no d functions. Warning! Te atom 23 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12227 LenP2D= 30602. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7721 S= 0.5110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -968.919405546 A.U. after 22 cycles Convg = 0.4076D-08 -V/T = 2.2237 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12227 LenP2D= 30602. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.012278494 0.007127675 0.020401404 2 16 0.035409292 -0.016894489 -0.029977875 3 52 -0.002355680 -0.001040915 0.023447148 4 6 -0.022128752 -0.011971637 -0.035655340 5 48 -0.015377273 -0.000557730 -0.001102685 6 6 0.016534749 0.003451530 -0.022087826 7 48 0.008542152 -0.009747268 0.002000309 8 8 0.010487329 0.008135381 0.039505140 9 48 0.008926614 0.011011787 0.003147127 10 8 -0.019613990 0.000671568 0.005177317 11 52 0.012439470 -0.000860961 -0.002178408 12 52 -0.011625755 0.021315299 0.002808562 13 1 -0.012752887 -0.003962301 0.005554549 14 52 -0.014928368 -0.016998439 -0.004454922 15 1 -0.007097583 0.011334613 0.001816453 16 52 0.025057341 0.004064675 0.025973500 17 1 0.002027238 -0.000725620 -0.018023655 18 52 0.024330142 -0.005207575 0.024683021 19 48 0.000184189 -0.005932375 -0.020598264 20 48 0.000178434 0.007208093 -0.021231694 21 52 -0.022521422 0.020289472 0.019374251 22 52 -0.013583235 0.024628480 0.021015771 23 52 -0.016086840 -0.024005391 0.019681354 24 52 -0.022326097 -0.020698804 0.018738833 25 48 0.012503611 0.003844110 -0.018796792 26 48 -0.000070420 -0.005318388 -0.019540132 27 48 -0.001992251 0.006843155 -0.019868010 28 48 0.015067541 -0.007584624 -0.017420227 29 48 0.001056373 -0.000333333 -0.003414321 30 48 0.002374291 0.001008037 -0.002995917 31 52 -0.000007763 0.002685486 0.002026046 32 52 -0.000458434 -0.002110498 0.002271261 33 48 0.001974834 0.000716484 -0.004903888 34 52 -0.006445346 -0.000385497 0.004627909 ------------------------------------------------------------------- Cartesian Forces: Max 0.039505140 RMS 0.014591040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.051868019 RMS 0.008236546 Search for a local minimum. Step number 2 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.92D-02 DEPred=-1.06D-01 R= 6.51D-01 SS= 1.41D+00 RLast= 3.72D-01 DXNew= 5.0454D-01 1.1156D+00 Trust test= 6.51D-01 RLast= 3.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.29087488 RMS(Int)= 0.01610217 Iteration 2 RMS(Cart)= 0.14745738 RMS(Int)= 0.00482855 Iteration 3 RMS(Cart)= 0.01096432 RMS(Int)= 0.00163470 Iteration 4 RMS(Cart)= 0.00002657 RMS(Int)= 0.00163466 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00163466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68315 0.05187 0.22002 0.00000 0.22002 4.90317 R2 5.56964 0.02310 0.11263 0.00000 0.11256 5.68220 R3 5.36798 0.01399 0.02832 0.00000 0.02710 5.39508 R4 5.39469 0.02736 0.11496 0.00000 0.11581 5.51049 R5 5.38532 0.02388 0.10265 0.00000 0.10208 5.48740 R6 3.36991 0.03846 0.01240 0.00000 0.01240 3.38232 R7 5.41564 0.00824 0.03510 0.00000 0.03515 5.45079 R8 5.40533 0.00835 0.02248 0.00000 0.02171 5.42704 R9 5.41096 0.00915 0.02860 0.00000 0.02913 5.44008 R10 2.91012 -0.00625 -0.00012 0.00000 -0.00012 2.91000 R11 2.02846 0.01294 0.01292 0.00000 0.01292 2.04138 R12 2.02961 0.01278 0.01521 0.00000 0.01521 2.04483 R13 5.14786 0.01617 0.04830 0.00000 0.04830 5.19616 R14 5.16771 0.01612 0.05059 0.00000 0.05119 5.21890 R15 2.68343 -0.02161 -0.03775 0.00000 -0.03775 2.64569 R16 2.36640 -0.01827 -0.02327 0.00000 -0.02327 2.34313 R17 5.16546 0.01567 0.03190 0.00000 0.03189 5.19736 R18 5.19943 0.01405 0.03706 0.00000 0.03655 5.23599 R19 1.82771 0.01600 0.02716 0.00000 0.02716 1.85487 R20 5.20515 0.01456 0.03791 0.00000 0.03787 5.24301 R21 5.16696 0.01587 0.03415 0.00000 0.03423 5.20119 R22 5.36503 0.00850 0.02331 0.00000 0.02266 5.38769 R23 5.37049 0.01003 0.02935 0.00000 0.02918 5.39967 R24 5.30619 0.00911 0.03220 0.00000 0.03278 5.33897 R25 5.38643 0.01062 0.10278 0.00000 0.10246 5.48889 R26 5.38372 0.01213 0.10206 0.00000 0.10190 5.48562 R27 5.29662 0.01288 0.04566 0.00000 0.04655 5.34318 R28 5.26304 0.02266 0.06081 0.00000 0.06038 5.32342 R29 5.13564 0.00881 0.02337 0.00000 0.02363 5.15927 R30 5.27253 0.02211 0.06109 0.00000 0.06137 5.33391 R31 5.13130 0.00810 0.02214 0.00000 0.02200 5.15330 R32 5.26824 0.00487 0.01947 0.00000 0.01967 5.28791 R33 5.25988 0.00421 0.01735 0.00000 0.01724 5.27712 R34 5.25251 0.02210 0.05612 0.00000 0.05620 5.30872 R35 5.15196 0.00680 0.02581 0.00000 0.02516 5.17712 R36 5.24601 0.02082 0.05987 0.00000 0.05988 5.30590 R37 5.12824 0.00924 0.02511 0.00000 0.02538 5.15362 R38 5.24092 0.02095 0.06120 0.00000 0.06196 5.30288 R39 5.12354 0.01050 0.02802 0.00000 0.02796 5.15151 R40 5.25207 0.02225 0.05722 0.00000 0.05686 5.30894 R41 5.15256 0.00780 0.02824 0.00000 0.02755 5.18011 R42 5.28596 0.00249 0.01516 0.00000 0.01562 5.30157 R43 5.29843 0.00482 0.03640 0.00000 0.03660 5.33503 R44 5.29089 0.00308 0.03026 0.00000 0.03058 5.32147 R45 5.27579 0.00173 0.01383 0.00000 0.01433 5.29011 A1 2.75123 0.01631 0.17741 0.00000 0.17984 2.93107 A2 1.82627 -0.01602 -0.16909 0.00000 -0.17135 1.65493 A3 1.40005 0.00834 0.07354 0.00000 0.07640 1.47645 A4 1.29452 0.00646 0.08161 0.00000 0.09593 1.39045 A5 1.70000 -0.00021 -0.00746 0.00000 -0.00678 1.69322 A6 1.64044 -0.00349 -0.02738 0.00000 -0.02849 1.61196 A7 1.63440 0.00055 -0.00894 0.00000 -0.00790 1.62650 A8 2.00841 -0.00024 0.00991 0.00000 0.00980 2.01821 A9 1.98477 0.00167 0.01853 0.00000 0.02048 2.00525 A10 2.25182 -0.00045 -0.01458 0.00000 -0.01839 2.23344 A11 2.06990 0.03021 0.31853 0.00000 0.31853 2.38843 A12 1.80410 -0.00134 -0.00903 0.00000 -0.00961 1.79449 A13 1.84626 0.00155 0.01946 0.00000 0.02071 1.86697 A14 1.84708 -0.00138 0.00597 0.00000 0.00492 1.85201 A15 1.97064 0.00010 -0.00580 0.00000 -0.00540 1.96524 A16 1.94999 0.00001 -0.00735 0.00000 -0.00730 1.94269 A17 2.02357 0.00077 -0.00105 0.00000 -0.00157 2.02201 A18 1.89797 0.01398 -0.02533 0.00000 -0.02537 1.87260 A19 1.91279 -0.00077 0.00431 0.00000 0.00430 1.91709 A20 1.92073 -0.00117 0.02019 0.00000 0.01984 1.94057 A21 1.91628 -0.00318 0.01130 0.00000 0.01137 1.92765 A22 1.90309 -0.00707 -0.01509 0.00000 -0.01502 1.88807 A23 1.91289 -0.00173 0.00451 0.00000 0.00443 1.91732 A24 2.11386 0.00235 0.00679 0.00000 0.00656 2.12042 A25 2.12142 0.00215 0.00549 0.00000 0.00508 2.12650 A26 2.01154 -0.00454 -0.01106 0.00000 -0.01043 2.00112 A27 2.08033 -0.02926 -0.02813 0.00000 -0.02813 2.05220 A28 2.11124 0.02244 0.03368 0.00000 0.03368 2.14492 A29 2.09162 0.00682 -0.00555 0.00000 -0.00555 2.08607 A30 2.05390 0.00148 0.00526 0.00000 0.00510 2.05900 A31 2.10276 0.00312 0.00974 0.00000 0.00926 2.11202 A32 2.08405 -0.00451 -0.01292 0.00000 -0.01235 2.07170 A33 1.91025 0.00065 -0.00077 0.00000 -0.00077 1.90948 A34 2.10917 0.00373 0.01378 0.00000 0.01380 2.12297 A35 2.05831 0.00195 0.00585 0.00000 0.00634 2.06465 A36 2.07268 -0.00570 -0.01767 0.00000 -0.01823 2.05445 A37 1.76861 -0.00048 -0.00060 0.00000 -0.00174 1.76687 A38 1.76441 0.00025 0.00380 0.00000 0.00364 1.76806 A39 2.05884 0.00323 0.01386 0.00000 0.01443 2.07326 A40 1.82062 0.00117 0.00073 0.00000 0.00062 1.82124 A41 1.67923 -0.00019 0.01068 0.00000 0.01157 1.69079 A42 2.12222 0.00240 -0.01166 0.00000 -0.01158 2.11065 A43 1.68768 -0.00070 0.00922 0.00000 0.01018 1.69787 A44 1.84583 -0.00122 -0.01025 0.00000 -0.01191 1.83392 A45 2.11869 0.00233 -0.01309 0.00000 -0.01301 2.10568 A46 1.45704 -0.00069 -0.00540 0.00000 -0.00593 1.45111 A47 1.84026 -0.00597 -0.01392 0.00000 -0.01404 1.82622 A48 1.74373 -0.00494 -0.00822 0.00000 -0.00818 1.73555 A49 1.49703 0.00015 -0.00083 0.00000 -0.00018 1.49684 A50 1.82518 -0.00541 -0.01112 0.00000 -0.01091 1.81427 A51 1.74336 -0.00543 -0.01022 0.00000 -0.01062 1.73274 A52 2.02020 -0.00238 -0.00928 0.00000 -0.01005 2.01015 A53 2.16189 0.00377 0.01223 0.00000 0.01200 2.17389 A54 2.07190 -0.00181 -0.00473 0.00000 -0.00387 2.06803 A55 2.07274 -0.00193 -0.00550 0.00000 -0.00501 2.06773 A56 2.12292 0.00407 0.01241 0.00000 0.01178 2.13470 A57 2.05569 -0.00246 -0.00833 0.00000 -0.00825 2.04744 A58 1.45860 0.00006 0.00154 0.00000 0.00121 1.45981 A59 1.83553 -0.00539 -0.01301 0.00000 -0.01238 1.82314 A60 1.70123 -0.00622 -0.01504 0.00000 -0.01584 1.68539 A61 1.48773 -0.00102 -0.00672 0.00000 -0.00741 1.48033 A62 1.84355 -0.00573 -0.01251 0.00000 -0.01240 1.83114 A63 1.66863 -0.00617 -0.01152 0.00000 -0.01153 1.65710 A64 1.49211 0.00032 -0.00313 0.00000 -0.00290 1.48921 A65 1.85494 -0.00682 -0.01640 0.00000 -0.01663 1.83831 A66 1.65977 -0.00578 -0.00793 0.00000 -0.00742 1.65235 A67 1.45714 0.00073 0.00449 0.00000 0.00415 1.46129 A68 1.83067 -0.00622 -0.01554 0.00000 -0.01551 1.81516 A69 1.70155 -0.00555 -0.01122 0.00000 -0.01157 1.68998 A70 2.02576 -0.00111 0.00772 0.00000 0.00811 2.03386 A71 2.07423 0.00075 -0.00423 0.00000 -0.00436 2.06987 A72 2.15218 -0.00014 -0.00506 0.00000 -0.00539 2.14679 A73 2.04216 -0.00272 -0.00655 0.00000 -0.00672 2.03544 A74 2.14336 0.00638 0.06803 0.00000 0.06694 2.21030 A75 2.06348 -0.00397 -0.06322 0.00000 -0.06202 2.00146 A76 2.04019 -0.00283 -0.00621 0.00000 -0.00603 2.03416 A77 2.14247 0.00659 0.06873 0.00000 0.06742 2.20990 A78 2.06359 -0.00419 -0.06508 0.00000 -0.06398 1.99961 A79 2.02234 -0.00197 0.00673 0.00000 0.00630 2.02864 A80 2.05889 0.00159 -0.00206 0.00000 -0.00124 2.05765 A81 2.17541 -0.00026 -0.00699 0.00000 -0.00754 2.16787 A82 2.23113 0.01138 0.02729 0.00000 0.02758 2.25870 A83 2.21730 0.01146 0.02647 0.00000 0.02662 2.24392 A84 1.37858 0.00462 0.01779 0.00000 0.01808 1.39666 A85 1.34961 0.00493 0.01923 0.00000 0.01942 1.36904 A86 2.27689 0.01210 0.02836 0.00000 0.02774 2.30463 A87 1.44013 0.00426 0.01136 0.00000 0.00777 1.44791 D1 0.39036 0.00364 0.03654 0.00000 0.03851 0.42887 D2 -2.92651 0.00171 0.02036 0.00000 0.01892 -2.90759 D3 -0.94482 0.00440 0.06251 0.00000 0.05045 -0.89437 D4 1.41967 -0.00442 -0.05323 0.00000 -0.04171 1.37796 D5 2.97024 -0.00374 -0.02926 0.00000 -0.03079 2.93944 D6 -1.23813 -0.00357 -0.03152 0.00000 -0.03248 -1.27061 D7 0.91823 -0.00258 -0.01952 0.00000 -0.02040 0.89782 D8 -0.00039 -0.00114 -0.00522 0.00000 -0.00611 -0.00650 D9 2.07443 -0.00097 -0.00747 0.00000 -0.00781 2.06663 D10 -2.05240 0.00002 0.00453 0.00000 0.00428 -2.04812 D11 -2.02394 -0.00024 -0.00918 0.00000 -0.01044 -2.03439 D12 0.05088 -0.00008 -0.01144 0.00000 -0.01213 0.03875 D13 2.20724 0.00091 0.00056 0.00000 -0.00005 2.20718 D14 1.99805 0.00063 0.01109 0.00000 0.01252 2.01057 D15 -2.21031 0.00079 0.00884 0.00000 0.01082 -2.19949 D16 -0.05396 0.00178 0.02084 0.00000 0.02291 -0.03105 D17 -1.99423 0.00105 -0.00642 0.00000 -0.01017 -2.00440 D18 2.16353 -0.00236 -0.02251 0.00000 -0.02646 2.13707 D19 1.08040 0.00298 0.01458 0.00000 0.01601 1.09641 D20 -1.04503 -0.00043 -0.00151 0.00000 -0.00028 -1.04531 D21 2.78990 -0.00109 -0.01776 0.00000 -0.01748 2.77243 D22 0.66448 -0.00450 -0.03385 0.00000 -0.03377 0.63071 D23 -0.61784 0.00215 0.02436 0.00000 0.02423 -0.59361 D24 -2.74327 -0.00126 0.00827 0.00000 0.00795 -2.73532 D25 -2.46622 0.01690 0.18153 0.00000 0.18160 -2.28462 D26 1.63764 0.01401 0.18974 0.00000 0.18939 1.82703 D27 1.05536 0.00089 0.00542 0.00000 0.00579 1.06116 D28 -1.12396 -0.00199 0.01363 0.00000 0.01358 -1.11037 D29 -0.69157 0.00287 0.02544 0.00000 0.02598 -0.66560 D30 -2.87089 -0.00001 0.03366 0.00000 0.03377 -2.83713 D31 2.76515 -0.00136 -0.03209 0.00000 -0.03019 2.73496 D32 0.58583 -0.00424 -0.02387 0.00000 -0.02240 0.56343 D33 -1.67952 -0.01531 -0.19378 0.00000 -0.18653 -1.86605 D34 2.41649 -0.01714 -0.17989 0.00000 -0.17254 2.24395 D35 1.12921 0.00006 -0.02289 0.00000 -0.02463 1.10458 D36 -1.05796 -0.00177 -0.00901 0.00000 -0.01064 -1.06861 D37 2.86982 0.00031 -0.03250 0.00000 -0.03303 2.83678 D38 0.68265 -0.00152 -0.01861 0.00000 -0.01905 0.66360 D39 -0.58343 0.00422 0.02313 0.00000 0.02128 -0.56215 D40 -2.77060 0.00239 0.03702 0.00000 0.03526 -2.73534 D41 3.12982 -0.00244 -0.02354 0.00000 -0.02371 3.10611 D42 -1.05849 0.00172 -0.02258 0.00000 -0.02270 -1.08119 D43 1.04630 -0.00165 -0.00180 0.00000 -0.00151 1.04478 D44 1.44409 0.00081 0.00760 0.00000 0.00883 1.45292 D45 -1.39746 0.00173 0.00455 0.00000 0.00562 -1.39184 D46 -0.54251 -0.00029 -0.00753 0.00000 -0.00762 -0.55013 D47 2.89912 0.00062 -0.01058 0.00000 -0.01082 2.88830 D48 -2.86058 -0.00150 0.00647 0.00000 0.00634 -2.85425 D49 0.58105 -0.00059 0.00342 0.00000 0.00313 0.58418 D50 1.40531 -0.00047 0.01425 0.00000 0.01450 1.41981 D51 -1.42554 0.00003 0.00926 0.00000 0.00948 -1.41607 D52 -2.91698 -0.00113 0.01194 0.00000 0.01230 -2.90468 D53 0.53535 -0.00063 0.00695 0.00000 0.00728 0.54262 D54 -0.63532 -0.00026 -0.00589 0.00000 -0.00527 -0.64059 D55 2.81701 0.00024 -0.01088 0.00000 -0.01029 2.80672 D56 1.42309 -0.00172 -0.01643 0.00000 -0.01785 1.40523 D57 -1.40376 -0.00059 -0.02006 0.00000 -0.02146 -1.42522 D58 -0.52851 0.00060 -0.00567 0.00000 -0.00587 -0.53438 D59 2.92783 0.00172 -0.00930 0.00000 -0.00947 2.91836 D60 -2.81993 -0.00030 0.01128 0.00000 0.01064 -2.80929 D61 0.63641 0.00083 0.00765 0.00000 0.00703 0.64344 D62 2.61556 0.00103 -0.00487 0.00000 -0.00505 2.61051 D63 -0.52657 -0.00035 -0.00594 0.00000 -0.00613 -0.53270 D64 0.52285 -0.00466 -0.00149 0.00000 -0.00149 0.52136 D65 -2.61927 -0.00604 -0.00256 0.00000 -0.00256 -2.62184 D66 -1.57312 0.00374 -0.00464 0.00000 -0.00445 -1.57757 D67 1.56794 0.00236 -0.00571 0.00000 -0.00553 1.56242 D68 -1.07410 0.00072 0.00127 0.00000 0.00085 -1.07325 D69 0.64537 -0.00415 -0.00773 0.00000 -0.00804 0.63733 D70 1.78528 0.00087 0.00664 0.00000 0.00613 1.79141 D71 -2.77844 -0.00401 -0.00236 0.00000 -0.00275 -2.78119 D72 1.02698 -0.00063 -0.00189 0.00000 -0.00190 1.02508 D73 -0.70318 0.00476 0.00854 0.00000 0.00872 -0.69445 D74 -1.83106 -0.00081 -0.00750 0.00000 -0.00745 -1.83852 D75 2.72197 0.00459 0.00293 0.00000 0.00317 2.72514 D76 2.63060 0.00669 0.02521 0.00000 0.02523 2.65583 D77 -0.51047 0.00805 0.02627 0.00000 0.02625 -0.48421 D78 -1.02233 0.00072 0.00373 0.00000 0.00509 -1.01724 D79 0.65373 -0.00527 -0.01042 0.00000 -0.00997 0.64376 D80 1.81196 0.00162 0.01285 0.00000 0.01389 1.82586 D81 -2.79516 -0.00437 -0.00131 0.00000 -0.00117 -2.79633 D82 1.01014 -0.00032 -0.00401 0.00000 -0.00426 1.00588 D83 -0.63922 0.00603 0.00912 0.00000 0.00886 -0.63036 D84 -1.81540 -0.00090 -0.01242 0.00000 -0.01243 -1.82782 D85 2.81842 0.00545 0.00070 0.00000 0.00069 2.81911 D86 -1.01651 -0.00004 0.00002 0.00000 -0.00033 -1.01684 D87 0.62417 -0.00558 -0.00825 0.00000 -0.00784 0.61633 D88 1.80780 0.00019 0.00795 0.00000 0.00755 1.81534 D89 -2.83470 -0.00535 -0.00031 0.00000 0.00004 -2.83467 D90 1.02367 -0.00032 -0.00061 0.00000 -0.00114 1.02253 D91 -0.65276 0.00472 0.00854 0.00000 0.00848 -0.64428 D92 -1.80990 -0.00093 -0.00994 0.00000 -0.01031 -1.82021 D93 2.79685 0.00411 -0.00079 0.00000 -0.00069 2.79617 D94 -1.62868 -0.00238 -0.02158 0.00000 -0.02167 -1.65035 D95 1.25153 -0.00461 -0.03041 0.00000 -0.03083 1.22069 D96 0.27692 -0.00110 -0.01195 0.00000 -0.01260 0.26432 D97 -3.12606 -0.00332 -0.02078 0.00000 -0.02176 3.13537 D98 1.60262 0.00265 0.02107 0.00000 0.02079 1.62341 D99 -1.26453 0.00445 0.02843 0.00000 0.02836 -1.23617 D100 -0.30537 0.00180 0.01400 0.00000 0.01476 -0.29060 D101 3.11067 0.00359 0.02136 0.00000 0.02234 3.13301 D102 -1.64499 -0.00200 -0.01367 0.00000 -0.01427 -1.65926 D103 1.24056 -0.00404 -0.02079 0.00000 -0.02162 1.21894 D104 0.21800 -0.00031 -0.00495 0.00000 -0.00456 0.21345 D105 3.10355 -0.00235 -0.01207 0.00000 -0.01191 3.09165 D106 1.72997 0.00280 0.00693 0.00000 0.00767 1.73764 D107 -1.12839 0.00480 0.02471 0.00000 0.02624 -1.10215 D108 -0.20794 0.00065 0.00261 0.00000 0.00301 -0.20494 D109 -3.06630 0.00265 0.02039 0.00000 0.02158 -3.04472 D110 -1.73023 -0.00111 0.00180 0.00000 0.00237 -1.72786 D111 1.11726 -0.00358 -0.01957 0.00000 -0.01978 1.09748 D112 0.24335 -0.00222 -0.00934 0.00000 -0.01010 0.23325 D113 3.09084 -0.00469 -0.03072 0.00000 -0.03225 3.05859 D114 1.62908 0.00095 0.00731 0.00000 0.00760 1.63668 D115 -1.27865 0.00377 0.01844 0.00000 0.01916 -1.25949 D116 -0.26127 0.00158 0.00973 0.00000 0.00969 -0.25158 D117 3.11419 0.00440 0.02086 0.00000 0.02125 3.13544 D118 -0.38594 -0.00375 -0.01456 0.00000 -0.01480 -0.40074 D119 2.49180 -0.00445 -0.01841 0.00000 -0.01885 2.47295 D120 -2.21152 0.00207 -0.00014 0.00000 -0.00029 -2.21181 D121 0.66621 0.00137 -0.00399 0.00000 -0.00434 0.66187 D122 -0.91126 0.00201 0.01011 0.00000 0.01049 -0.90077 D123 0.58817 -0.00095 0.00004 0.00000 0.00008 0.58825 D124 0.41296 0.00267 0.01067 0.00000 0.01048 0.42344 D125 -2.48147 0.00388 0.01632 0.00000 0.01645 -2.46502 D126 2.22949 -0.00263 -0.00045 0.00000 -0.00026 2.22923 D127 -0.66494 -0.00141 0.00520 0.00000 0.00571 -0.65923 D128 0.93822 -0.00138 -0.00671 0.00000 -0.00644 0.93178 D129 -0.60059 0.00074 -0.00132 0.00000 -0.00186 -0.60245 D130 -1.46592 0.00289 0.00637 0.00000 0.00687 -1.45905 D131 1.40707 0.00056 -0.00322 0.00000 -0.00333 1.40374 D132 1.45380 -0.00197 -0.00269 0.00000 -0.00269 1.45110 D133 -1.41592 -0.00026 0.00421 0.00000 0.00436 -1.41157 D134 -0.42005 -0.00251 -0.00371 0.00000 -0.00375 -0.42380 D135 2.45168 -0.00269 0.00056 0.00000 0.00053 2.45221 D136 -2.24433 0.00243 0.00806 0.00000 0.00731 -2.23702 D137 0.62740 0.00225 0.01233 0.00000 0.01159 0.63899 D138 -0.89498 0.00195 0.00833 0.00000 0.00785 -0.88713 D139 0.59429 -0.00021 0.00448 0.00000 0.00381 0.59811 D140 0.39738 0.00240 0.00682 0.00000 0.00599 0.40337 D141 -2.47554 0.00441 0.01404 0.00000 0.01340 -2.46215 D142 2.23476 -0.00308 -0.00567 0.00000 -0.00628 2.22849 D143 -0.63816 -0.00107 0.00155 0.00000 0.00113 -0.63703 D144 0.90952 -0.00297 -0.01091 0.00000 -0.01095 0.89857 D145 -0.60213 0.00025 0.00037 0.00000 0.00076 -0.60137 D146 -0.37795 -0.00355 -0.01080 0.00000 -0.01072 -0.38867 D147 2.51222 -0.00632 -0.02186 0.00000 -0.02197 2.49024 D148 -2.22764 0.00296 0.00548 0.00000 0.00575 -2.22189 D149 0.66253 0.00018 -0.00557 0.00000 -0.00550 0.65703 D150 -0.90736 0.00229 0.00888 0.00000 0.00845 -0.89891 D151 0.60724 0.00047 0.00206 0.00000 0.00222 0.60946 D152 0.41335 0.00415 0.01011 0.00000 0.01119 0.42453 D153 -2.44787 0.00464 0.00811 0.00000 0.00886 -2.43901 D154 2.23253 -0.00160 -0.00418 0.00000 -0.00310 2.22943 D155 -0.62869 -0.00111 -0.00618 0.00000 -0.00543 -0.63412 D156 0.89274 -0.00185 -0.00777 0.00000 -0.00770 0.88504 D157 -0.59457 -0.00051 -0.00779 0.00000 -0.00751 -0.60208 D158 -1.39315 0.00372 0.00493 0.00000 0.00516 -1.38798 D159 1.47275 0.00139 -0.00079 0.00000 -0.00059 1.47215 D160 1.41467 -0.00605 -0.06993 0.00000 -0.07181 1.34286 D161 -1.44042 -0.00424 -0.06110 0.00000 -0.06154 -1.50197 D162 -1.40304 0.00510 0.06548 0.00000 0.06666 -1.33637 D163 1.44073 0.00285 0.05369 0.00000 0.05360 1.49432 D164 1.39414 -0.00328 -0.00251 0.00000 -0.00214 1.39200 D165 -1.49121 0.00002 0.00766 0.00000 0.00831 -1.48290 Item Value Threshold Converged? Maximum Force 0.051868 0.000450 NO RMS Force 0.008237 0.000300 NO Maximum Displacement 2.513896 0.001800 NO RMS Displacement 0.426844 0.001200 NO Predicted change in Energy=-6.950530D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.844825 0.085802 1.430202 2 16 0 0.384608 0.000329 -1.121871 3 52 0 0.756903 0.080130 4.435803 4 6 0 -1.011593 0.277600 -2.206902 5 48 0 3.547855 -0.019237 5.157386 6 6 0 -0.513977 0.085253 -3.651438 7 48 0 -0.504911 2.530720 5.242066 8 8 0 -1.431810 -0.391127 -4.595232 9 48 0 -0.605576 -2.340859 5.190630 10 8 0 0.649007 0.334464 -4.001854 11 52 0 3.686254 0.005986 1.164383 12 52 0 -0.362380 2.735947 1.279848 13 1 0 -1.797246 -0.428633 -1.981226 14 52 0 -0.474871 -2.492644 1.224984 15 1 0 -1.386913 1.287945 -2.110859 16 52 0 5.087713 2.256684 5.256488 17 1 0 -1.181337 -0.065804 -5.486792 18 52 0 4.981601 -2.379178 5.110820 19 48 0 4.287368 -2.502969 2.377746 20 48 0 4.442986 2.405764 2.518282 21 52 0 -3.252333 2.645296 5.188984 22 52 0 0.923771 4.902063 5.354935 23 52 0 0.701672 -4.787249 5.254130 24 52 0 -3.357279 -2.361166 5.134421 25 48 0 1.458009 4.412921 2.642217 26 48 0 -2.914258 2.023638 2.470318 27 48 0 -2.999630 -1.710235 2.425006 28 48 0 1.246758 -4.306981 2.543639 29 48 0 3.409324 4.183792 6.217259 30 48 0 3.234887 -4.229071 6.092381 31 52 0 3.944929 4.939635 1.455424 32 52 0 3.645922 -4.993493 1.275020 33 48 0 -4.056499 0.149732 5.983322 34 52 0 -4.808778 0.205946 1.432481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.594645 0.000000 3 Te 3.006892 5.570702 0.000000 4 C 4.087982 1.789846 6.876926 0.000000 5 Cd 4.605357 7.031045 2.884436 8.666570 0.000000 6 C 5.260172 2.685773 8.186491 1.539904 9.700763 7 Cd 4.725434 6.906072 2.871868 7.798744 4.788984 8 O 6.458823 3.939144 9.304416 2.515532 10.956685 9 Cd 4.704590 6.805094 2.878767 7.857777 4.758364 10 O 5.441270 2.911332 8.442179 2.445952 9.613538 11 Te 2.854953 4.015951 4.391900 5.788705 3.995481 12 Te 2.916028 3.716161 4.273899 4.315365 6.157621 13 H 4.345460 2.383901 6.925373 1.080252 8.927346 14 Te 2.903806 3.530063 4.294857 4.442990 6.145231 15 H 4.354873 2.402986 6.993823 1.082075 8.881895 16 Te 6.111898 8.239770 4.915976 9.839741 2.749690 17 H 7.209239 4.637789 10.111180 3.302184 11.647573 18 Te 6.061022 8.101903 4.934766 9.824759 2.761724 19 Cd 4.410293 5.809076 4.834479 7.538538 3.800290 20 Cd 4.417341 5.958797 4.761582 7.523887 3.694152 21 Te 6.120960 7.749199 4.818852 8.082452 7.303650 22 Te 6.213384 8.140437 4.911587 9.072633 5.580685 23 Te 6.195930 7.979651 4.936000 9.179051 5.553743 24 Te 6.112820 7.662870 4.834717 8.146186 7.291505 25 Cd 4.535299 5.898433 4.741474 6.834747 5.507955 26 Cd 4.355198 5.280163 4.595408 5.342768 7.290582 27 Cd 4.358349 5.192247 4.621715 5.418334 7.293486 28 Cd 4.549487 5.721205 4.802811 6.977548 5.523719 29 Cd 6.803389 8.972910 5.200862 10.284423 4.336817 30 Cd 6.787226 8.835007 5.239644 10.354746 4.323756 31 Te 5.759426 6.611738 6.531536 7.727504 6.201017 32 Te 5.802540 6.428026 6.639174 7.848608 6.310754 33 Cd 6.690138 8.380305 5.056530 8.738853 7.650942 34 Te 5.654879 5.791222 6.325550 5.260119 9.151992 6 7 8 9 10 6 C 0.000000 7 Cd 9.223601 0.000000 8 O 1.400037 10.303824 0.000000 9 Cd 9.169329 4.872891 10.012354 0.000000 10 O 1.239931 9.571057 2.282187 9.655729 0.000000 11 Te 6.390647 6.369275 7.715274 6.335468 6.001898 12 Te 5.600602 3.970090 6.740834 6.413059 5.889516 13 H 2.168056 7.912260 2.639693 7.517460 3.263343 14 Te 5.516029 6.432110 6.261551 3.970702 6.047767 15 H 2.140530 7.509190 2.998901 8.190876 2.937679 16 Te 10.744543 5.599353 12.106671 7.318147 10.445762 17 H 1.958752 11.059290 0.981555 10.932279 2.390693 18 Te 10.632590 7.363841 11.802188 5.587879 10.448735 19 Cd 8.130368 7.517201 9.262360 5.646193 7.873247 20 Cd 8.247527 5.649451 9.640431 7.426968 7.822834 21 Te 9.602369 2.750323 10.405050 5.645092 10.248508 22 Te 10.314239 2.770765 11.514011 7.404446 10.415755 23 Te 10.223905 7.416783 10.994889 2.774483 10.578657 24 Te 9.553045 5.663757 10.112104 2.752352 10.333841 25 Cd 7.888443 3.762307 9.154813 7.507752 7.837855 26 Cd 6.855260 3.707381 7.612539 5.637281 7.578864 27 Cd 6.806278 5.669669 7.313129 3.711853 7.667977 28 Cd 7.795569 7.556720 8.571588 3.781976 8.046354 29 Cd 11.383388 4.359460 12.699467 7.729455 11.263524 30 Cd 11.296433 7.771995 12.277335 4.373518 11.375685 31 Te 8.338280 6.320017 9.692099 9.362930 7.864642 32 Te 8.207827 9.464706 9.023580 6.359537 8.075521 33 Cd 10.265584 4.339624 10.912714 4.329003 11.039911 34 Te 6.656284 6.200063 6.934965 6.186825 7.702982 11 12 13 14 15 11 Te 0.000000 12 Te 4.884410 0.000000 13 H 6.336602 4.765292 0.000000 14 Te 4.854049 5.230088 4.035914 0.000000 15 H 6.173140 3.826653 1.769694 5.123721 0.000000 16 Te 4.875967 6.763644 10.343988 8.351735 9.855813 17 H 8.242374 7.369390 3.577706 7.171930 3.643051 18 Te 4.789707 8.330606 10.002725 6.699678 10.303320 19 Cd 2.851043 7.090260 7.766984 4.899785 8.167991 20 Cd 2.857380 4.973357 8.198772 7.060618 7.527695 21 Te 8.444369 4.862242 7.935883 7.058754 7.655711 22 Te 7.011677 4.790885 9.467815 8.584543 8.610412 23 Te 6.972006 8.574708 8.808661 4.783669 9.773088 24 Te 8.424724 7.057458 7.536632 4.858936 8.348200 25 Cd 5.154624 2.825263 7.444028 7.309679 6.360094 26 Cd 7.024468 2.904597 5.203614 5.281880 4.884794 27 Cd 7.016810 5.294809 4.743745 2.902864 5.671332 28 Cd 5.143459 7.334121 6.691932 2.827487 7.739753 29 Cd 6.562189 6.379659 10.751652 9.196988 10.037300 30 Cd 6.513417 9.198494 10.244453 6.361528 10.912912 31 Te 4.948992 4.841485 8.579128 8.650232 7.381176 32 Te 5.000865 8.706937 7.814676 4.820549 8.732129 33 Cd 9.121023 6.515956 8.298961 6.515518 8.598720 34 Te 8.501614 5.118071 4.596239 5.109617 5.043326 16 17 18 19 20 16 Te 0.000000 17 H 12.653577 0.000000 18 Te 4.639364 12.475691 0.000000 19 Cd 5.619787 9.884203 2.822582 0.000000 20 Cd 2.817032 10.090731 5.468732 4.913210 0.000000 21 Te 8.349368 11.207644 9.646197 9.552737 8.149108 22 Te 4.934181 12.110088 8.339188 8.660944 5.163621 23 Te 8.297852 11.882979 4.912956 5.133102 8.556970 24 Te 9.625868 11.082129 8.338933 8.127730 9.508519 25 Cd 4.965736 9.649140 8.040045 7.476949 3.599184 26 Cd 8.476355 8.407401 9.418154 8.506595 7.367317 27 Cd 9.442396 8.282928 8.447551 7.330143 8.505449 28 Cd 8.074291 9.400588 4.925027 3.539391 7.434881 29 Cd 2.730168 13.270948 6.838775 7.760516 4.232290 30 Cd 6.796815 13.073373 2.727009 4.229143 7.632478 31 Te 4.790854 9.976341 8.246311 7.507351 2.792532 32 Te 8.396184 9.659537 4.830325 2.798244 7.545198 33 Cd 9.411915 11.826940 9.425704 9.468744 9.451847 34 Te 10.805975 7.817194 10.773326 9.537905 9.571483 21 22 23 24 25 21 Te 0.000000 22 Te 4.749778 0.000000 23 Te 8.419093 9.692382 0.000000 24 Te 5.007859 8.433891 4.730253 0.000000 25 Cd 5.638958 2.807759 9.593606 8.676770 0.000000 26 Cd 2.809252 5.597929 8.198338 5.149779 4.985473 27 Cd 5.164695 8.228003 5.583153 2.809369 7.576989 28 Cd 8.693321 9.634013 2.806161 5.629876 8.723018 29 Cd 6.913900 2.727177 9.420116 9.476072 4.079346 30 Cd 9.495108 9.447894 2.726061 6.918339 9.473382 31 Te 8.426390 4.933051 10.934403 10.961705 2.805473 32 Te 11.011637 11.044358 4.954237 8.418370 9.753811 33 Cd 2.739615 6.912496 6.895339 2.741196 7.729654 34 Te 4.741757 8.384585 8.360745 4.732999 7.644260 26 27 28 29 30 26 Cd 0.000000 27 Cd 3.735123 0.000000 28 Cd 7.576026 4.978853 0.000000 29 Cd 7.661171 9.497128 9.500811 0.000000 30 Cd 9.488292 7.659202 4.068451 8.415599 0.000000 31 Te 7.522067 9.663734 9.693516 4.851108 10.299064 32 Te 9.680125 7.501041 2.799407 10.426135 4.894921 33 Cd 4.142153 4.151874 7.734226 8.489221 8.505887 34 Te 2.823174 2.816003 7.633525 10.307986 10.299737 31 32 33 34 31 Te 0.000000 32 Te 9.939265 0.000000 33 Cd 10.366671 10.389810 0.000000 34 Te 9.951669 9.926778 4.612942 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.025667 0.096093 1.943899 2 16 0 0.190957 0.687720 4.464779 3 52 0 -0.054037 0.026691 -1.061136 4 6 0 -0.035672 2.142800 5.482094 5 48 0 -0.013973 -2.799355 -1.637180 6 6 0 0.191332 1.718491 6.944877 7 48 0 -2.509213 1.281923 -1.863714 8 8 0 0.707307 2.677018 7.825274 9 48 0 2.362751 1.310712 -1.954293 10 8 0 -0.063686 0.579357 7.362929 11 52 0 0.073938 -2.728446 2.356704 12 52 0 -2.602157 1.349848 2.104706 13 1 0 0.674528 2.904702 5.195623 14 52 0 2.626897 1.385170 2.006913 15 1 0 -1.043096 2.527976 5.394783 16 52 0 -2.312811 -4.307342 -1.591152 17 1 0 0.404381 2.478489 8.737564 18 52 0 2.326346 -4.264589 -1.581343 19 48 0 2.538375 -3.430417 1.106811 20 48 0 -2.374048 -3.518166 1.112387 21 52 0 -2.584334 4.029793 -1.952260 22 52 0 -4.902288 -0.114315 -1.834610 23 52 0 4.788048 -0.035286 -2.017416 24 52 0 2.422593 4.060959 -2.043725 25 48 0 -4.342612 -0.513436 0.887701 26 48 0 -1.889335 3.824831 0.761938 27 48 0 1.845115 3.855407 0.697957 28 48 0 4.378594 -0.430547 0.730430 29 48 0 -4.243482 -2.652227 -2.584591 30 48 0 4.171093 -2.600032 -2.705058 31 52 0 -4.869145 -2.926585 2.218171 32 52 0 5.068236 -2.770326 2.103933 33 48 0 -0.101843 4.753123 -2.857534 34 52 0 -0.016562 5.743022 1.647137 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0117290 0.0115901 0.0087240 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3317.7873839932 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. Warning! Te atom 22 may be hypervalent but has no d functions. Warning! Te atom 23 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12130 LenP2D= 29904. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7613 S= 0.5056 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -968.959736491 A.U. after 28 cycles Convg = 0.9247D-08 -V/T = 2.2239 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7531, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12130 LenP2D= 29904. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000771824 0.005572399 0.009780666 2 16 0.026826049 -0.012789670 0.002628763 3 52 0.001375044 -0.001834873 0.020424946 4 6 -0.010862062 -0.009339211 -0.033941294 5 48 -0.013503418 -0.000790803 -0.000096625 6 6 0.011976751 0.000407993 -0.008721556 7 48 0.007578639 -0.008883626 0.000180345 8 8 -0.011930210 0.011701859 0.017383405 9 48 0.008276327 0.010052893 0.001334682 10 8 -0.004517877 0.005260572 -0.001335836 11 52 0.011137780 -0.000361243 -0.001849946 12 52 -0.013028245 0.007584393 0.001511063 13 1 -0.010001412 -0.003256336 0.001939190 14 52 -0.013767042 -0.004808441 -0.003520298 15 1 -0.005691021 0.007940098 0.001970863 16 52 0.023858842 0.002666809 0.020059341 17 1 0.004359167 -0.007355311 -0.003548977 18 52 0.022923351 -0.003937161 0.018878552 19 48 -0.002880959 -0.005867691 -0.017755711 20 48 -0.003023983 0.007015730 -0.018387695 21 52 -0.016487639 0.017635102 0.020764460 22 52 -0.009060702 0.020971926 0.020003870 23 52 -0.011257215 -0.020541821 0.018543227 24 52 -0.016151613 -0.018321406 0.019740795 25 48 0.009760528 0.002610479 -0.017559887 26 48 -0.000284007 -0.006039730 -0.020828436 27 48 -0.002137318 0.008030046 -0.020005755 28 48 0.011248552 -0.004954938 -0.017025607 29 48 -0.000119656 -0.001282857 -0.005355523 30 48 0.000823420 0.001840280 -0.005026995 31 52 -0.000278639 0.001562322 0.002741221 32 52 -0.000354054 -0.000861256 0.003130911 33 48 0.002016572 0.000574916 -0.007494510 34 52 0.002404227 -0.000201445 0.001438352 ------------------------------------------------------------------- Cartesian Forces: Max 0.033941294 RMS 0.011464225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037542125 RMS 0.006107870 Search for a local minimum. Step number 3 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.775 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.28164. Iteration 1 RMS(Cart)= 0.17079194 RMS(Int)= 0.03457707 Iteration 2 RMS(Cart)= 0.00327955 RMS(Int)= 0.03423371 Iteration 3 RMS(Cart)= 0.00319679 RMS(Int)= 0.03389982 Iteration 4 RMS(Cart)= 0.00311792 RMS(Int)= 0.03357493 Iteration 5 RMS(Cart)= 0.00304270 RMS(Int)= 0.03325860 Iteration 6 RMS(Cart)= 0.00297087 RMS(Int)= 0.03295044 Iteration 7 RMS(Cart)= 0.00290222 RMS(Int)= 0.03265007 Iteration 8 RMS(Cart)= 0.00283653 RMS(Int)= 0.03235713 Iteration 9 RMS(Cart)= 0.00277364 RMS(Int)= 0.03207131 Iteration 10 RMS(Cart)= 0.00271336 RMS(Int)= 0.03179229 Iteration 11 RMS(Cart)= 0.00265553 RMS(Int)= 0.03151977 Iteration 12 RMS(Cart)= 0.00260002 RMS(Int)= 0.03125350 Iteration 13 RMS(Cart)= 0.00254670 RMS(Int)= 0.03099322 Iteration 14 RMS(Cart)= 0.00249542 RMS(Int)= 0.03073867 Iteration 15 RMS(Cart)= 0.00244610 RMS(Int)= 0.03048965 Iteration 16 RMS(Cart)= 0.00239861 RMS(Int)= 0.03024592 Iteration 17 RMS(Cart)= 0.00235285 RMS(Int)= 0.03000730 Iteration 18 RMS(Cart)= 0.00230875 RMS(Int)= 0.02977358 Iteration 19 RMS(Cart)= 0.00226620 RMS(Int)= 0.02954460 Iteration 20 RMS(Cart)= 0.00222514 RMS(Int)= 0.02932016 Iteration 21 RMS(Cart)= 0.00218549 RMS(Int)= 0.02910012 Iteration 22 RMS(Cart)= 0.00214717 RMS(Int)= 0.02888432 Iteration 23 RMS(Cart)= 0.00211012 RMS(Int)= 0.02867261 Iteration 24 RMS(Cart)= 0.00207429 RMS(Int)= 0.02846485 Iteration 25 RMS(Cart)= 0.00203961 RMS(Int)= 0.02826091 Iteration 26 RMS(Cart)= 0.00200603 RMS(Int)= 0.02806067 Iteration 27 RMS(Cart)= 0.00197351 RMS(Int)= 0.02786399 Iteration 28 RMS(Cart)= 0.00194198 RMS(Int)= 0.02767077 Iteration 29 RMS(Cart)= 0.00191142 RMS(Int)= 0.02748090 Iteration 30 RMS(Cart)= 0.00188177 RMS(Int)= 0.02729426 Iteration 31 RMS(Cart)= 0.00185300 RMS(Int)= 0.02711078 Iteration 32 RMS(Cart)= 0.00182507 RMS(Int)= 0.02693033 Iteration 33 RMS(Cart)= 0.00179795 RMS(Int)= 0.02675284 Iteration 34 RMS(Cart)= 0.00177159 RMS(Int)= 0.02657822 Iteration 35 RMS(Cart)= 0.00174598 RMS(Int)= 0.02640638 Iteration 36 RMS(Cart)= 0.00172107 RMS(Int)= 0.02623725 Iteration 37 RMS(Cart)= 0.00169685 RMS(Int)= 0.02607074 Iteration 38 RMS(Cart)= 0.00167328 RMS(Int)= 0.02590678 Iteration 39 RMS(Cart)= 0.00165034 RMS(Int)= 0.02574530 Iteration 40 RMS(Cart)= 0.00162801 RMS(Int)= 0.02558624 Iteration 41 RMS(Cart)= 0.00160625 RMS(Int)= 0.02542952 Iteration 42 RMS(Cart)= 0.00158506 RMS(Int)= 0.02527508 Iteration 43 RMS(Cart)= 0.00156440 RMS(Int)= 0.02512287 Iteration 44 RMS(Cart)= 0.00154427 RMS(Int)= 0.02497283 Iteration 45 RMS(Cart)= 0.00152464 RMS(Int)= 0.02482489 Iteration 46 RMS(Cart)= 0.00150549 RMS(Int)= 0.02467900 Iteration 47 RMS(Cart)= 0.00148680 RMS(Int)= 0.02453512 Iteration 48 RMS(Cart)= 0.00146856 RMS(Int)= 0.02439320 Iteration 49 RMS(Cart)= 0.00145076 RMS(Int)= 0.02425317 Iteration 50 RMS(Cart)= 0.00143337 RMS(Int)= 0.02411501 Iteration 51 RMS(Cart)= 0.00141639 RMS(Int)= 0.02397865 Iteration 52 RMS(Cart)= 0.00139981 RMS(Int)= 0.02384407 Iteration 53 RMS(Cart)= 0.00138360 RMS(Int)= 0.02371121 Iteration 54 RMS(Cart)= 0.00136775 RMS(Int)= 0.02358004 Iteration 55 RMS(Cart)= 0.00135226 RMS(Int)= 0.02345052 Iteration 56 RMS(Cart)= 0.00133711 RMS(Int)= 0.02332260 Iteration 57 RMS(Cart)= 0.00132229 RMS(Int)= 0.02319626 Iteration 58 RMS(Cart)= 0.00130780 RMS(Int)= 0.02307146 Iteration 59 RMS(Cart)= 0.00129361 RMS(Int)= 0.02294816 Iteration 60 RMS(Cart)= 0.00127973 RMS(Int)= 0.02282633 Iteration 61 RMS(Cart)= 0.00126614 RMS(Int)= 0.02270594 Iteration 62 RMS(Cart)= 0.00125283 RMS(Int)= 0.02258695 Iteration 63 RMS(Cart)= 0.00123979 RMS(Int)= 0.02246934 Iteration 64 RMS(Cart)= 0.00122703 RMS(Int)= 0.02235308 Iteration 65 RMS(Cart)= 0.00121452 RMS(Int)= 0.02223814 Iteration 66 RMS(Cart)= 0.00120226 RMS(Int)= 0.02212449 Iteration 67 RMS(Cart)= 0.00119025 RMS(Int)= 0.02201210 Iteration 68 RMS(Cart)= 0.00117847 RMS(Int)= 0.02190095 Iteration 69 RMS(Cart)= 0.00116692 RMS(Int)= 0.02179102 Iteration 70 RMS(Cart)= 0.00115560 RMS(Int)= 0.02168227 Iteration 71 RMS(Cart)= 0.00114449 RMS(Int)= 0.02157469 Iteration 72 RMS(Cart)= 0.00113360 RMS(Int)= 0.02146826 Iteration 73 RMS(Cart)= 0.00112291 RMS(Int)= 0.02136294 Iteration 74 RMS(Cart)= 0.00111242 RMS(Int)= 0.02125873 Iteration 75 RMS(Cart)= 0.00110212 RMS(Int)= 0.02115559 Iteration 76 RMS(Cart)= 0.00109202 RMS(Int)= 0.02105351 Iteration 77 RMS(Cart)= 0.00108209 RMS(Int)= 0.02095246 Iteration 78 RMS(Cart)= 0.00107235 RMS(Int)= 0.02085243 Iteration 79 RMS(Cart)= 0.00106279 RMS(Int)= 0.02075341 Iteration 80 RMS(Cart)= 0.00105339 RMS(Int)= 0.02065536 Iteration 81 RMS(Cart)= 0.00104416 RMS(Int)= 0.02055828 Iteration 82 RMS(Cart)= 0.00103509 RMS(Int)= 0.02046214 Iteration 83 RMS(Cart)= 0.00102617 RMS(Int)= 0.02036693 Iteration 84 RMS(Cart)= 0.00101742 RMS(Int)= 0.02027263 Iteration 85 RMS(Cart)= 0.00100881 RMS(Int)= 0.02017922 Iteration 86 RMS(Cart)= 0.00100034 RMS(Int)= 0.02008670 Iteration 87 RMS(Cart)= 0.00099202 RMS(Int)= 0.01999504 Iteration 88 RMS(Cart)= 0.00098324 RMS(Int)= 0.01990428 Iteration 89 RMS(Cart)= 0.00097076 RMS(Int)= 0.01981467 Iteration 90 RMS(Cart)= 0.00095854 RMS(Int)= 0.01972619 Iteration 91 RMS(Cart)= 0.00094657 RMS(Int)= 0.01963881 Iteration 92 RMS(Cart)= 0.00093485 RMS(Int)= 0.01955252 Iteration 93 RMS(Cart)= 0.00092336 RMS(Int)= 0.01946728 Iteration 94 RMS(Cart)= 0.00091211 RMS(Int)= 0.01938309 Iteration 95 RMS(Cart)= 0.00090108 RMS(Int)= 0.01929992 Iteration 96 RMS(Cart)= 0.00089027 RMS(Int)= 0.01921775 Iteration 97 RMS(Cart)= 0.00087968 RMS(Int)= 0.01913656 Iteration 98 RMS(Cart)= 0.00086928 RMS(Int)= 0.01905633 Iteration 99 RMS(Cart)= 0.00085910 RMS(Int)= 0.01897704 Iteration100 RMS(Cart)= 0.00084910 RMS(Int)= 0.01889867 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.17079194 RMS(Int)= 0.03457707 Iteration 2 RMS(Cart)= 0.00327955 RMS(Int)= 0.03423371 Iteration 3 RMS(Cart)= 0.00319679 RMS(Int)= 0.03389982 Iteration 4 RMS(Cart)= 0.00311792 RMS(Int)= 0.03357493 Iteration 5 RMS(Cart)= 0.00304270 RMS(Int)= 0.03325860 Iteration 6 RMS(Cart)= 0.00297087 RMS(Int)= 0.03295044 Iteration 7 RMS(Cart)= 0.00290222 RMS(Int)= 0.03265007 Iteration 8 RMS(Cart)= 0.00283653 RMS(Int)= 0.03235713 Iteration 9 RMS(Cart)= 0.00277364 RMS(Int)= 0.03207131 Iteration 10 RMS(Cart)= 0.00271336 RMS(Int)= 0.03179229 Iteration 11 RMS(Cart)= 0.00265553 RMS(Int)= 0.03151977 Iteration 12 RMS(Cart)= 0.00260002 RMS(Int)= 0.03125350 Iteration 13 RMS(Cart)= 0.00254670 RMS(Int)= 0.03099322 Iteration 14 RMS(Cart)= 0.00249542 RMS(Int)= 0.03073867 Iteration 15 RMS(Cart)= 0.00244610 RMS(Int)= 0.03048965 Iteration 16 RMS(Cart)= 0.00239861 RMS(Int)= 0.03024592 Iteration 17 RMS(Cart)= 0.00235285 RMS(Int)= 0.03000730 Iteration 18 RMS(Cart)= 0.00230875 RMS(Int)= 0.02977358 Iteration 19 RMS(Cart)= 0.00226620 RMS(Int)= 0.02954460 Iteration 20 RMS(Cart)= 0.00222514 RMS(Int)= 0.02932016 Iteration 21 RMS(Cart)= 0.00218549 RMS(Int)= 0.02910012 Iteration 22 RMS(Cart)= 0.00214717 RMS(Int)= 0.02888432 Iteration 23 RMS(Cart)= 0.00211012 RMS(Int)= 0.02867261 Iteration 24 RMS(Cart)= 0.00207429 RMS(Int)= 0.02846485 Iteration 25 RMS(Cart)= 0.00203961 RMS(Int)= 0.02826091 Iteration 26 RMS(Cart)= 0.00200603 RMS(Int)= 0.02806067 Iteration 27 RMS(Cart)= 0.00197351 RMS(Int)= 0.02786399 Iteration 28 RMS(Cart)= 0.00194198 RMS(Int)= 0.02767077 Iteration 29 RMS(Cart)= 0.00191142 RMS(Int)= 0.02748090 Iteration 30 RMS(Cart)= 0.00188177 RMS(Int)= 0.02729426 Iteration 31 RMS(Cart)= 0.00185300 RMS(Int)= 0.02711078 Iteration 32 RMS(Cart)= 0.00182507 RMS(Int)= 0.02693033 Iteration 33 RMS(Cart)= 0.00179795 RMS(Int)= 0.02675284 Iteration 34 RMS(Cart)= 0.00177159 RMS(Int)= 0.02657822 Iteration 35 RMS(Cart)= 0.00174598 RMS(Int)= 0.02640638 Iteration 36 RMS(Cart)= 0.00172107 RMS(Int)= 0.02623725 Iteration 37 RMS(Cart)= 0.00169685 RMS(Int)= 0.02607074 Iteration 38 RMS(Cart)= 0.00167328 RMS(Int)= 0.02590678 Iteration 39 RMS(Cart)= 0.00165034 RMS(Int)= 0.02574530 Iteration 40 RMS(Cart)= 0.00162801 RMS(Int)= 0.02558624 Iteration 41 RMS(Cart)= 0.00160625 RMS(Int)= 0.02542952 Iteration 42 RMS(Cart)= 0.00158506 RMS(Int)= 0.02527508 Iteration 43 RMS(Cart)= 0.00156440 RMS(Int)= 0.02512287 Iteration 44 RMS(Cart)= 0.00154427 RMS(Int)= 0.02497283 Iteration 45 RMS(Cart)= 0.00152464 RMS(Int)= 0.02482489 Iteration 46 RMS(Cart)= 0.00150549 RMS(Int)= 0.02467900 Iteration 47 RMS(Cart)= 0.00148680 RMS(Int)= 0.02453512 Iteration 48 RMS(Cart)= 0.00146856 RMS(Int)= 0.02439320 Iteration 49 RMS(Cart)= 0.00145076 RMS(Int)= 0.02425317 Iteration 50 RMS(Cart)= 0.00143337 RMS(Int)= 0.02411501 Iteration 51 RMS(Cart)= 0.00141639 RMS(Int)= 0.02397865 Iteration 52 RMS(Cart)= 0.00139981 RMS(Int)= 0.02384407 Iteration 53 RMS(Cart)= 0.00138360 RMS(Int)= 0.02371121 Iteration 54 RMS(Cart)= 0.00136775 RMS(Int)= 0.02358004 Iteration 55 RMS(Cart)= 0.00135226 RMS(Int)= 0.02345052 Iteration 56 RMS(Cart)= 0.00133711 RMS(Int)= 0.02332260 Iteration 57 RMS(Cart)= 0.00132229 RMS(Int)= 0.02319626 Iteration 58 RMS(Cart)= 0.00130780 RMS(Int)= 0.02307146 Iteration 59 RMS(Cart)= 0.00129361 RMS(Int)= 0.02294816 Iteration 60 RMS(Cart)= 0.00127973 RMS(Int)= 0.02282633 Iteration 61 RMS(Cart)= 0.00126614 RMS(Int)= 0.02270594 Iteration 62 RMS(Cart)= 0.00125283 RMS(Int)= 0.02258695 Iteration 63 RMS(Cart)= 0.00123979 RMS(Int)= 0.02246934 Iteration 64 RMS(Cart)= 0.00122703 RMS(Int)= 0.02235308 Iteration 65 RMS(Cart)= 0.00121452 RMS(Int)= 0.02223814 Iteration 66 RMS(Cart)= 0.00120226 RMS(Int)= 0.02212449 Iteration 67 RMS(Cart)= 0.00119025 RMS(Int)= 0.02201210 Iteration 68 RMS(Cart)= 0.00117847 RMS(Int)= 0.02190095 Iteration 69 RMS(Cart)= 0.00116692 RMS(Int)= 0.02179102 Iteration 70 RMS(Cart)= 0.00115560 RMS(Int)= 0.02168227 Iteration 71 RMS(Cart)= 0.00114449 RMS(Int)= 0.02157469 Iteration 72 RMS(Cart)= 0.00113360 RMS(Int)= 0.02146826 Iteration 73 RMS(Cart)= 0.00112291 RMS(Int)= 0.02136294 Iteration 74 RMS(Cart)= 0.00111242 RMS(Int)= 0.02125873 Iteration 75 RMS(Cart)= 0.00110212 RMS(Int)= 0.02115559 Iteration 76 RMS(Cart)= 0.00109202 RMS(Int)= 0.02105351 Iteration 77 RMS(Cart)= 0.00108209 RMS(Int)= 0.02095246 Iteration 78 RMS(Cart)= 0.00107235 RMS(Int)= 0.02085243 Iteration 79 RMS(Cart)= 0.00106279 RMS(Int)= 0.02075341 Iteration 80 RMS(Cart)= 0.00105339 RMS(Int)= 0.02065536 Iteration 81 RMS(Cart)= 0.00104416 RMS(Int)= 0.02055828 Iteration 82 RMS(Cart)= 0.00103509 RMS(Int)= 0.02046214 Iteration 83 RMS(Cart)= 0.00102617 RMS(Int)= 0.02036693 Iteration 84 RMS(Cart)= 0.00101742 RMS(Int)= 0.02027263 Iteration 85 RMS(Cart)= 0.00100881 RMS(Int)= 0.02017922 Iteration 86 RMS(Cart)= 0.00100034 RMS(Int)= 0.02008670 Iteration 87 RMS(Cart)= 0.00099202 RMS(Int)= 0.01999504 Iteration 88 RMS(Cart)= 0.00098324 RMS(Int)= 0.01990428 Iteration 89 RMS(Cart)= 0.00097076 RMS(Int)= 0.01981467 Iteration 90 RMS(Cart)= 0.00095854 RMS(Int)= 0.01972619 Iteration 91 RMS(Cart)= 0.00094657 RMS(Int)= 0.01963881 Iteration 92 RMS(Cart)= 0.00093485 RMS(Int)= 0.01955252 Iteration 93 RMS(Cart)= 0.00092336 RMS(Int)= 0.01946728 Iteration 94 RMS(Cart)= 0.00091211 RMS(Int)= 0.01938309 Iteration 95 RMS(Cart)= 0.00090108 RMS(Int)= 0.01929992 Iteration 96 RMS(Cart)= 0.00089027 RMS(Int)= 0.01921775 Iteration 97 RMS(Cart)= 0.00087968 RMS(Int)= 0.01913656 Iteration 98 RMS(Cart)= 0.00086928 RMS(Int)= 0.01905633 Iteration 99 RMS(Cart)= 0.00085910 RMS(Int)= 0.01897704 Iteration100 RMS(Cart)= 0.00084910 RMS(Int)= 0.01889867 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.17079194 RMS(Int)= 0.03457707 Iteration 2 RMS(Cart)= 0.00327955 RMS(Int)= 0.03423371 Iteration 3 RMS(Cart)= 0.00319679 RMS(Int)= 0.03389982 Iteration 4 RMS(Cart)= 0.00311792 RMS(Int)= 0.03357493 Iteration 5 RMS(Cart)= 0.00304270 RMS(Int)= 0.03325860 Iteration 6 RMS(Cart)= 0.00297087 RMS(Int)= 0.03295044 Iteration 7 RMS(Cart)= 0.00290222 RMS(Int)= 0.03265007 Iteration 8 RMS(Cart)= 0.00283653 RMS(Int)= 0.03235713 Iteration 9 RMS(Cart)= 0.00277364 RMS(Int)= 0.03207131 Iteration 10 RMS(Cart)= 0.00271336 RMS(Int)= 0.03179229 Iteration 11 RMS(Cart)= 0.00265553 RMS(Int)= 0.03151977 Iteration 12 RMS(Cart)= 0.00260002 RMS(Int)= 0.03125350 Iteration 13 RMS(Cart)= 0.00254670 RMS(Int)= 0.03099322 Iteration 14 RMS(Cart)= 0.00249542 RMS(Int)= 0.03073867 Iteration 15 RMS(Cart)= 0.00244610 RMS(Int)= 0.03048965 Iteration 16 RMS(Cart)= 0.00239861 RMS(Int)= 0.03024592 Iteration 17 RMS(Cart)= 0.00235285 RMS(Int)= 0.03000730 Iteration 18 RMS(Cart)= 0.00230875 RMS(Int)= 0.02977358 Iteration 19 RMS(Cart)= 0.00226620 RMS(Int)= 0.02954460 Iteration 20 RMS(Cart)= 0.00222514 RMS(Int)= 0.02932016 Iteration 21 RMS(Cart)= 0.00218549 RMS(Int)= 0.02910012 Iteration 22 RMS(Cart)= 0.00214717 RMS(Int)= 0.02888432 Iteration 23 RMS(Cart)= 0.00211012 RMS(Int)= 0.02867261 Iteration 24 RMS(Cart)= 0.00207429 RMS(Int)= 0.02846485 Iteration 25 RMS(Cart)= 0.00203961 RMS(Int)= 0.02826091 Iteration 26 RMS(Cart)= 0.00200603 RMS(Int)= 0.02806067 Iteration 27 RMS(Cart)= 0.00197351 RMS(Int)= 0.02786399 Iteration 28 RMS(Cart)= 0.00194198 RMS(Int)= 0.02767077 Iteration 29 RMS(Cart)= 0.00191142 RMS(Int)= 0.02748090 Iteration 30 RMS(Cart)= 0.00188177 RMS(Int)= 0.02729426 Iteration 31 RMS(Cart)= 0.00185300 RMS(Int)= 0.02711078 Iteration 32 RMS(Cart)= 0.00182507 RMS(Int)= 0.02693033 Iteration 33 RMS(Cart)= 0.00179795 RMS(Int)= 0.02675284 Iteration 34 RMS(Cart)= 0.00177159 RMS(Int)= 0.02657822 Iteration 35 RMS(Cart)= 0.00174598 RMS(Int)= 0.02640638 Iteration 36 RMS(Cart)= 0.00172107 RMS(Int)= 0.02623725 Iteration 37 RMS(Cart)= 0.00169685 RMS(Int)= 0.02607074 Iteration 38 RMS(Cart)= 0.00167328 RMS(Int)= 0.02590678 Iteration 39 RMS(Cart)= 0.00165034 RMS(Int)= 0.02574530 Iteration 40 RMS(Cart)= 0.00162801 RMS(Int)= 0.02558624 Iteration 41 RMS(Cart)= 0.00160625 RMS(Int)= 0.02542952 Iteration 42 RMS(Cart)= 0.00158506 RMS(Int)= 0.02527508 Iteration 43 RMS(Cart)= 0.00156440 RMS(Int)= 0.02512287 Iteration 44 RMS(Cart)= 0.00154427 RMS(Int)= 0.02497283 Iteration 45 RMS(Cart)= 0.00152464 RMS(Int)= 0.02482489 Iteration 46 RMS(Cart)= 0.00150549 RMS(Int)= 0.02467900 Iteration 47 RMS(Cart)= 0.00148680 RMS(Int)= 0.02453512 Iteration 48 RMS(Cart)= 0.00146856 RMS(Int)= 0.02439320 Iteration 49 RMS(Cart)= 0.00145076 RMS(Int)= 0.02425317 Iteration 50 RMS(Cart)= 0.00143337 RMS(Int)= 0.02411501 Iteration 51 RMS(Cart)= 0.00141639 RMS(Int)= 0.02397865 Iteration 52 RMS(Cart)= 0.00139981 RMS(Int)= 0.02384407 Iteration 53 RMS(Cart)= 0.00138360 RMS(Int)= 0.02371121 Iteration 54 RMS(Cart)= 0.00136775 RMS(Int)= 0.02358004 Iteration 55 RMS(Cart)= 0.00135226 RMS(Int)= 0.02345052 Iteration 56 RMS(Cart)= 0.00133711 RMS(Int)= 0.02332260 Iteration 57 RMS(Cart)= 0.00132229 RMS(Int)= 0.02319626 Iteration 58 RMS(Cart)= 0.00130780 RMS(Int)= 0.02307146 Iteration 59 RMS(Cart)= 0.00129361 RMS(Int)= 0.02294816 Iteration 60 RMS(Cart)= 0.00127973 RMS(Int)= 0.02282633 Iteration 61 RMS(Cart)= 0.00126614 RMS(Int)= 0.02270594 Iteration 62 RMS(Cart)= 0.00125283 RMS(Int)= 0.02258695 Iteration 63 RMS(Cart)= 0.00123979 RMS(Int)= 0.02246934 Iteration 64 RMS(Cart)= 0.00122703 RMS(Int)= 0.02235308 Iteration 65 RMS(Cart)= 0.00121452 RMS(Int)= 0.02223814 Iteration 66 RMS(Cart)= 0.00120226 RMS(Int)= 0.02212449 Iteration 67 RMS(Cart)= 0.00119025 RMS(Int)= 0.02201210 Iteration 68 RMS(Cart)= 0.00117847 RMS(Int)= 0.02190095 Iteration 69 RMS(Cart)= 0.00116692 RMS(Int)= 0.02179102 Iteration 70 RMS(Cart)= 0.00115560 RMS(Int)= 0.02168227 Iteration 71 RMS(Cart)= 0.00114449 RMS(Int)= 0.02157469 Iteration 72 RMS(Cart)= 0.00113360 RMS(Int)= 0.02146826 Iteration 73 RMS(Cart)= 0.00112291 RMS(Int)= 0.02136294 Iteration 74 RMS(Cart)= 0.00111242 RMS(Int)= 0.02125873 Iteration 75 RMS(Cart)= 0.00110212 RMS(Int)= 0.02115559 Iteration 76 RMS(Cart)= 0.00109202 RMS(Int)= 0.02105351 Iteration 77 RMS(Cart)= 0.00108209 RMS(Int)= 0.02095246 Iteration 78 RMS(Cart)= 0.00107235 RMS(Int)= 0.02085243 Iteration 79 RMS(Cart)= 0.00106279 RMS(Int)= 0.02075341 Iteration 80 RMS(Cart)= 0.00105339 RMS(Int)= 0.02065536 Iteration 81 RMS(Cart)= 0.00104416 RMS(Int)= 0.02055828 Iteration 82 RMS(Cart)= 0.00103509 RMS(Int)= 0.02046214 Iteration 83 RMS(Cart)= 0.00102617 RMS(Int)= 0.02036693 Iteration 84 RMS(Cart)= 0.00101742 RMS(Int)= 0.02027263 Iteration 85 RMS(Cart)= 0.00100881 RMS(Int)= 0.02017922 Iteration 86 RMS(Cart)= 0.00100034 RMS(Int)= 0.02008670 Iteration 87 RMS(Cart)= 0.00099202 RMS(Int)= 0.01999504 Iteration 88 RMS(Cart)= 0.00098324 RMS(Int)= 0.01990428 Iteration 89 RMS(Cart)= 0.00097076 RMS(Int)= 0.01981467 Iteration 90 RMS(Cart)= 0.00095854 RMS(Int)= 0.01972619 Iteration 91 RMS(Cart)= 0.00094657 RMS(Int)= 0.01963881 Iteration 92 RMS(Cart)= 0.00093485 RMS(Int)= 0.01955252 Iteration 93 RMS(Cart)= 0.00092336 RMS(Int)= 0.01946728 Iteration 94 RMS(Cart)= 0.00091211 RMS(Int)= 0.01938309 Iteration 95 RMS(Cart)= 0.00090108 RMS(Int)= 0.01929992 Iteration 96 RMS(Cart)= 0.00089027 RMS(Int)= 0.01921775 Iteration 97 RMS(Cart)= 0.00087968 RMS(Int)= 0.01913656 Iteration 98 RMS(Cart)= 0.00086928 RMS(Int)= 0.01905633 Iteration 99 RMS(Cart)= 0.00085910 RMS(Int)= 0.01897704 Iteration100 RMS(Cart)= 0.00084910 RMS(Int)= 0.01889867 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.17079194 RMS(Int)= 0.03457707 Iteration 2 RMS(Cart)= 0.00327955 RMS(Int)= 0.03423371 Iteration 3 RMS(Cart)= 0.00319679 RMS(Int)= 0.03389982 Iteration 4 RMS(Cart)= 0.00311792 RMS(Int)= 0.03357493 Iteration 5 RMS(Cart)= 0.00304270 RMS(Int)= 0.03325860 Iteration 6 RMS(Cart)= 0.00297087 RMS(Int)= 0.03295044 Iteration 7 RMS(Cart)= 0.00290222 RMS(Int)= 0.03265007 Iteration 8 RMS(Cart)= 0.00283653 RMS(Int)= 0.03235713 Iteration 9 RMS(Cart)= 0.00277364 RMS(Int)= 0.03207131 Iteration 10 RMS(Cart)= 0.00271336 RMS(Int)= 0.03179229 Iteration 11 RMS(Cart)= 0.00265553 RMS(Int)= 0.03151977 Iteration 12 RMS(Cart)= 0.00260002 RMS(Int)= 0.03125350 Iteration 13 RMS(Cart)= 0.00254670 RMS(Int)= 0.03099322 Iteration 14 RMS(Cart)= 0.00249542 RMS(Int)= 0.03073867 Iteration 15 RMS(Cart)= 0.00244610 RMS(Int)= 0.03048965 Iteration 16 RMS(Cart)= 0.00239861 RMS(Int)= 0.03024592 Iteration 17 RMS(Cart)= 0.00235285 RMS(Int)= 0.03000730 Iteration 18 RMS(Cart)= 0.00230875 RMS(Int)= 0.02977358 Iteration 19 RMS(Cart)= 0.00226620 RMS(Int)= 0.02954460 Iteration 20 RMS(Cart)= 0.00222514 RMS(Int)= 0.02932016 Iteration 21 RMS(Cart)= 0.00218549 RMS(Int)= 0.02910012 Iteration 22 RMS(Cart)= 0.00214717 RMS(Int)= 0.02888432 Iteration 23 RMS(Cart)= 0.00211012 RMS(Int)= 0.02867261 Iteration 24 RMS(Cart)= 0.00207429 RMS(Int)= 0.02846485 Iteration 25 RMS(Cart)= 0.00203961 RMS(Int)= 0.02826091 Iteration 26 RMS(Cart)= 0.00200603 RMS(Int)= 0.02806067 Iteration 27 RMS(Cart)= 0.00197351 RMS(Int)= 0.02786399 Iteration 28 RMS(Cart)= 0.00194198 RMS(Int)= 0.02767077 Iteration 29 RMS(Cart)= 0.00191142 RMS(Int)= 0.02748090 Iteration 30 RMS(Cart)= 0.00188177 RMS(Int)= 0.02729426 Iteration 31 RMS(Cart)= 0.00185300 RMS(Int)= 0.02711078 Iteration 32 RMS(Cart)= 0.00182507 RMS(Int)= 0.02693033 Iteration 33 RMS(Cart)= 0.00179795 RMS(Int)= 0.02675284 Iteration 34 RMS(Cart)= 0.00177159 RMS(Int)= 0.02657822 Iteration 35 RMS(Cart)= 0.00174598 RMS(Int)= 0.02640638 Iteration 36 RMS(Cart)= 0.00172107 RMS(Int)= 0.02623725 Iteration 37 RMS(Cart)= 0.00169685 RMS(Int)= 0.02607074 Iteration 38 RMS(Cart)= 0.00167328 RMS(Int)= 0.02590678 Iteration 39 RMS(Cart)= 0.00165034 RMS(Int)= 0.02574530 Iteration 40 RMS(Cart)= 0.00162801 RMS(Int)= 0.02558624 Iteration 41 RMS(Cart)= 0.00160625 RMS(Int)= 0.02542952 Iteration 42 RMS(Cart)= 0.00158506 RMS(Int)= 0.02527508 Iteration 43 RMS(Cart)= 0.00156440 RMS(Int)= 0.02512287 Iteration 44 RMS(Cart)= 0.00154427 RMS(Int)= 0.02497283 Iteration 45 RMS(Cart)= 0.00152464 RMS(Int)= 0.02482489 Iteration 46 RMS(Cart)= 0.00150549 RMS(Int)= 0.02467900 Iteration 47 RMS(Cart)= 0.00148680 RMS(Int)= 0.02453512 Iteration 48 RMS(Cart)= 0.00146856 RMS(Int)= 0.02439320 Iteration 49 RMS(Cart)= 0.00145076 RMS(Int)= 0.02425317 Iteration 50 RMS(Cart)= 0.00143337 RMS(Int)= 0.02411501 Iteration 51 RMS(Cart)= 0.00141639 RMS(Int)= 0.02397865 Iteration 52 RMS(Cart)= 0.00139981 RMS(Int)= 0.02384407 Iteration 53 RMS(Cart)= 0.00138360 RMS(Int)= 0.02371121 Iteration 54 RMS(Cart)= 0.00136775 RMS(Int)= 0.02358004 Iteration 55 RMS(Cart)= 0.00135226 RMS(Int)= 0.02345052 Iteration 56 RMS(Cart)= 0.00133711 RMS(Int)= 0.02332260 Iteration 57 RMS(Cart)= 0.00132229 RMS(Int)= 0.02319626 Iteration 58 RMS(Cart)= 0.00130780 RMS(Int)= 0.02307146 Iteration 59 RMS(Cart)= 0.00129361 RMS(Int)= 0.02294816 Iteration 60 RMS(Cart)= 0.00127973 RMS(Int)= 0.02282633 Iteration 61 RMS(Cart)= 0.00126614 RMS(Int)= 0.02270594 Iteration 62 RMS(Cart)= 0.00125283 RMS(Int)= 0.02258695 Iteration 63 RMS(Cart)= 0.00123979 RMS(Int)= 0.02246934 Iteration 64 RMS(Cart)= 0.00122703 RMS(Int)= 0.02235308 Iteration 65 RMS(Cart)= 0.00121452 RMS(Int)= 0.02223814 Iteration 66 RMS(Cart)= 0.00120226 RMS(Int)= 0.02212449 Iteration 67 RMS(Cart)= 0.00119025 RMS(Int)= 0.02201210 Iteration 68 RMS(Cart)= 0.00117847 RMS(Int)= 0.02190095 Iteration 69 RMS(Cart)= 0.00116692 RMS(Int)= 0.02179102 Iteration 70 RMS(Cart)= 0.00115560 RMS(Int)= 0.02168227 Iteration 71 RMS(Cart)= 0.00114449 RMS(Int)= 0.02157469 Iteration 72 RMS(Cart)= 0.00113360 RMS(Int)= 0.02146826 Iteration 73 RMS(Cart)= 0.00112291 RMS(Int)= 0.02136294 Iteration 74 RMS(Cart)= 0.00111242 RMS(Int)= 0.02125873 Iteration 75 RMS(Cart)= 0.00110212 RMS(Int)= 0.02115559 Iteration 76 RMS(Cart)= 0.00109202 RMS(Int)= 0.02105351 Iteration 77 RMS(Cart)= 0.00108209 RMS(Int)= 0.02095246 Iteration 78 RMS(Cart)= 0.00107235 RMS(Int)= 0.02085243 Iteration 79 RMS(Cart)= 0.00106279 RMS(Int)= 0.02075341 Iteration 80 RMS(Cart)= 0.00105339 RMS(Int)= 0.02065536 Iteration 81 RMS(Cart)= 0.00104416 RMS(Int)= 0.02055828 Iteration 82 RMS(Cart)= 0.00103509 RMS(Int)= 0.02046214 Iteration 83 RMS(Cart)= 0.00102617 RMS(Int)= 0.02036693 Iteration 84 RMS(Cart)= 0.00101742 RMS(Int)= 0.02027263 Iteration 85 RMS(Cart)= 0.00100881 RMS(Int)= 0.02017922 Iteration 86 RMS(Cart)= 0.00100034 RMS(Int)= 0.02008670 Iteration 87 RMS(Cart)= 0.00099202 RMS(Int)= 0.01999504 Iteration 88 RMS(Cart)= 0.00098324 RMS(Int)= 0.01990428 Iteration 89 RMS(Cart)= 0.00097076 RMS(Int)= 0.01981467 Iteration 90 RMS(Cart)= 0.00095854 RMS(Int)= 0.01972619 Iteration 91 RMS(Cart)= 0.00094657 RMS(Int)= 0.01963881 Iteration 92 RMS(Cart)= 0.00093485 RMS(Int)= 0.01955252 Iteration 93 RMS(Cart)= 0.00092336 RMS(Int)= 0.01946728 Iteration 94 RMS(Cart)= 0.00091211 RMS(Int)= 0.01938309 Iteration 95 RMS(Cart)= 0.00090108 RMS(Int)= 0.01929992 Iteration 96 RMS(Cart)= 0.00089027 RMS(Int)= 0.01921775 Iteration 97 RMS(Cart)= 0.00087968 RMS(Int)= 0.01913656 Iteration 98 RMS(Cart)= 0.00086928 RMS(Int)= 0.01905633 Iteration 99 RMS(Cart)= 0.00085910 RMS(Int)= 0.01897704 Iteration100 RMS(Cart)= 0.00084910 RMS(Int)= 0.01889867 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.17079194 RMS(Int)= 0.03457707 Iteration 2 RMS(Cart)= 0.00327955 RMS(Int)= 0.03423371 Iteration 3 RMS(Cart)= 0.00319679 RMS(Int)= 0.03389982 Iteration 4 RMS(Cart)= 0.00311792 RMS(Int)= 0.03357493 Iteration 5 RMS(Cart)= 0.00304270 RMS(Int)= 0.03325860 Iteration 6 RMS(Cart)= 0.00297087 RMS(Int)= 0.03295044 Iteration 7 RMS(Cart)= 0.00290222 RMS(Int)= 0.03265007 Iteration 8 RMS(Cart)= 0.00283653 RMS(Int)= 0.03235713 Iteration 9 RMS(Cart)= 0.00277364 RMS(Int)= 0.03207131 Iteration 10 RMS(Cart)= 0.00271336 RMS(Int)= 0.03179229 Iteration 11 RMS(Cart)= 0.00265553 RMS(Int)= 0.03151977 Iteration 12 RMS(Cart)= 0.00260002 RMS(Int)= 0.03125350 Iteration 13 RMS(Cart)= 0.00254670 RMS(Int)= 0.03099322 Iteration 14 RMS(Cart)= 0.00249542 RMS(Int)= 0.03073867 Iteration 15 RMS(Cart)= 0.00244610 RMS(Int)= 0.03048965 Iteration 16 RMS(Cart)= 0.00239861 RMS(Int)= 0.03024592 Iteration 17 RMS(Cart)= 0.00235285 RMS(Int)= 0.03000730 Iteration 18 RMS(Cart)= 0.00230875 RMS(Int)= 0.02977358 Iteration 19 RMS(Cart)= 0.00226620 RMS(Int)= 0.02954460 Iteration 20 RMS(Cart)= 0.00222514 RMS(Int)= 0.02932016 Iteration 21 RMS(Cart)= 0.00218549 RMS(Int)= 0.02910012 Iteration 22 RMS(Cart)= 0.00214717 RMS(Int)= 0.02888432 Iteration 23 RMS(Cart)= 0.00211012 RMS(Int)= 0.02867261 Iteration 24 RMS(Cart)= 0.00207429 RMS(Int)= 0.02846485 Iteration 25 RMS(Cart)= 0.00203961 RMS(Int)= 0.02826091 Iteration 26 RMS(Cart)= 0.00200603 RMS(Int)= 0.02806067 Iteration 27 RMS(Cart)= 0.00197351 RMS(Int)= 0.02786399 Iteration 28 RMS(Cart)= 0.00194198 RMS(Int)= 0.02767077 Iteration 29 RMS(Cart)= 0.00191142 RMS(Int)= 0.02748090 Iteration 30 RMS(Cart)= 0.00188177 RMS(Int)= 0.02729426 Iteration 31 RMS(Cart)= 0.00185300 RMS(Int)= 0.02711078 Iteration 32 RMS(Cart)= 0.00182507 RMS(Int)= 0.02693033 Iteration 33 RMS(Cart)= 0.00179795 RMS(Int)= 0.02675284 Iteration 34 RMS(Cart)= 0.00177159 RMS(Int)= 0.02657822 Iteration 35 RMS(Cart)= 0.00174598 RMS(Int)= 0.02640638 Iteration 36 RMS(Cart)= 0.00172107 RMS(Int)= 0.02623725 Iteration 37 RMS(Cart)= 0.00169685 RMS(Int)= 0.02607074 Iteration 38 RMS(Cart)= 0.00167328 RMS(Int)= 0.02590678 Iteration 39 RMS(Cart)= 0.00165034 RMS(Int)= 0.02574530 Iteration 40 RMS(Cart)= 0.00162801 RMS(Int)= 0.02558624 Iteration 41 RMS(Cart)= 0.00160625 RMS(Int)= 0.02542952 Iteration 42 RMS(Cart)= 0.00158506 RMS(Int)= 0.02527508 Iteration 43 RMS(Cart)= 0.00156440 RMS(Int)= 0.02512287 Iteration 44 RMS(Cart)= 0.00154427 RMS(Int)= 0.02497283 Iteration 45 RMS(Cart)= 0.00152464 RMS(Int)= 0.02482489 Iteration 46 RMS(Cart)= 0.00150549 RMS(Int)= 0.02467900 Iteration 47 RMS(Cart)= 0.00148680 RMS(Int)= 0.02453512 Iteration 48 RMS(Cart)= 0.00146856 RMS(Int)= 0.02439320 Iteration 49 RMS(Cart)= 0.00145076 RMS(Int)= 0.02425317 Iteration 50 RMS(Cart)= 0.00143337 RMS(Int)= 0.02411501 Iteration 51 RMS(Cart)= 0.00141639 RMS(Int)= 0.02397865 Iteration 52 RMS(Cart)= 0.00139981 RMS(Int)= 0.02384407 Iteration 53 RMS(Cart)= 0.00138360 RMS(Int)= 0.02371121 Iteration 54 RMS(Cart)= 0.00136775 RMS(Int)= 0.02358004 Iteration 55 RMS(Cart)= 0.00135226 RMS(Int)= 0.02345052 Iteration 56 RMS(Cart)= 0.00133711 RMS(Int)= 0.02332260 Iteration 57 RMS(Cart)= 0.00132229 RMS(Int)= 0.02319626 Iteration 58 RMS(Cart)= 0.00130780 RMS(Int)= 0.02307146 Iteration 59 RMS(Cart)= 0.00129361 RMS(Int)= 0.02294816 Iteration 60 RMS(Cart)= 0.00127973 RMS(Int)= 0.02282633 Iteration 61 RMS(Cart)= 0.00126614 RMS(Int)= 0.02270594 Iteration 62 RMS(Cart)= 0.00125283 RMS(Int)= 0.02258695 Iteration 63 RMS(Cart)= 0.00123979 RMS(Int)= 0.02246934 Iteration 64 RMS(Cart)= 0.00122703 RMS(Int)= 0.02235308 Iteration 65 RMS(Cart)= 0.00121452 RMS(Int)= 0.02223814 Iteration 66 RMS(Cart)= 0.00120226 RMS(Int)= 0.02212449 Iteration 67 RMS(Cart)= 0.00119025 RMS(Int)= 0.02201210 Iteration 68 RMS(Cart)= 0.00117847 RMS(Int)= 0.02190095 Iteration 69 RMS(Cart)= 0.00116692 RMS(Int)= 0.02179102 Iteration 70 RMS(Cart)= 0.00115560 RMS(Int)= 0.02168227 Iteration 71 RMS(Cart)= 0.00114449 RMS(Int)= 0.02157469 Iteration 72 RMS(Cart)= 0.00113360 RMS(Int)= 0.02146826 Iteration 73 RMS(Cart)= 0.00112291 RMS(Int)= 0.02136294 Iteration 74 RMS(Cart)= 0.00111242 RMS(Int)= 0.02125873 Iteration 75 RMS(Cart)= 0.00110212 RMS(Int)= 0.02115559 Iteration 76 RMS(Cart)= 0.00109202 RMS(Int)= 0.02105351 Iteration 77 RMS(Cart)= 0.00108209 RMS(Int)= 0.02095246 Iteration 78 RMS(Cart)= 0.00107235 RMS(Int)= 0.02085243 Iteration 79 RMS(Cart)= 0.00106279 RMS(Int)= 0.02075341 Iteration 80 RMS(Cart)= 0.00105339 RMS(Int)= 0.02065536 Iteration 81 RMS(Cart)= 0.00104416 RMS(Int)= 0.02055828 Iteration 82 RMS(Cart)= 0.00103509 RMS(Int)= 0.02046214 Iteration 83 RMS(Cart)= 0.00102617 RMS(Int)= 0.02036693 Iteration 84 RMS(Cart)= 0.00101742 RMS(Int)= 0.02027263 Iteration 85 RMS(Cart)= 0.00100881 RMS(Int)= 0.02017922 Iteration 86 RMS(Cart)= 0.00100034 RMS(Int)= 0.02008670 Iteration 87 RMS(Cart)= 0.00099202 RMS(Int)= 0.01999504 Iteration 88 RMS(Cart)= 0.00098324 RMS(Int)= 0.01990428 Iteration 89 RMS(Cart)= 0.00097076 RMS(Int)= 0.01981467 Iteration 90 RMS(Cart)= 0.00095854 RMS(Int)= 0.01972619 Iteration 91 RMS(Cart)= 0.00094657 RMS(Int)= 0.01963881 Iteration 92 RMS(Cart)= 0.00093485 RMS(Int)= 0.01955252 Iteration 93 RMS(Cart)= 0.00092336 RMS(Int)= 0.01946728 Iteration 94 RMS(Cart)= 0.00091211 RMS(Int)= 0.01938309 Iteration 95 RMS(Cart)= 0.00090108 RMS(Int)= 0.01929992 Iteration 96 RMS(Cart)= 0.00089027 RMS(Int)= 0.01921775 Iteration 97 RMS(Cart)= 0.00087968 RMS(Int)= 0.01913656 Iteration 98 RMS(Cart)= 0.00086928 RMS(Int)= 0.01905633 Iteration 99 RMS(Cart)= 0.00085910 RMS(Int)= 0.01897704 Iteration100 RMS(Cart)= 0.00084910 RMS(Int)= 0.01889867 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.17079194 RMS(Int)= 0.03457707 Iteration 2 RMS(Cart)= 0.00327955 RMS(Int)= 0.03423371 Iteration 3 RMS(Cart)= 0.00319679 RMS(Int)= 0.03389982 Iteration 4 RMS(Cart)= 0.00311792 RMS(Int)= 0.03357493 Iteration 5 RMS(Cart)= 0.00304270 RMS(Int)= 0.03325860 Iteration 6 RMS(Cart)= 0.00297087 RMS(Int)= 0.03295044 Iteration 7 RMS(Cart)= 0.00290222 RMS(Int)= 0.03265007 Iteration 8 RMS(Cart)= 0.00283653 RMS(Int)= 0.03235713 Iteration 9 RMS(Cart)= 0.00277364 RMS(Int)= 0.03207131 Iteration 10 RMS(Cart)= 0.00271336 RMS(Int)= 0.03179229 Iteration 11 RMS(Cart)= 0.00265553 RMS(Int)= 0.03151977 Iteration 12 RMS(Cart)= 0.00260002 RMS(Int)= 0.03125350 Iteration 13 RMS(Cart)= 0.00254670 RMS(Int)= 0.03099322 Iteration 14 RMS(Cart)= 0.00249542 RMS(Int)= 0.03073867 Iteration 15 RMS(Cart)= 0.00244610 RMS(Int)= 0.03048965 Iteration 16 RMS(Cart)= 0.00239861 RMS(Int)= 0.03024592 Iteration 17 RMS(Cart)= 0.00235285 RMS(Int)= 0.03000730 Iteration 18 RMS(Cart)= 0.00230875 RMS(Int)= 0.02977358 Iteration 19 RMS(Cart)= 0.00226620 RMS(Int)= 0.02954460 Iteration 20 RMS(Cart)= 0.00222514 RMS(Int)= 0.02932016 Iteration 21 RMS(Cart)= 0.00218549 RMS(Int)= 0.02910012 Iteration 22 RMS(Cart)= 0.00214717 RMS(Int)= 0.02888432 Iteration 23 RMS(Cart)= 0.00211012 RMS(Int)= 0.02867261 Iteration 24 RMS(Cart)= 0.00207429 RMS(Int)= 0.02846485 Iteration 25 RMS(Cart)= 0.00203961 RMS(Int)= 0.02826091 Iteration 26 RMS(Cart)= 0.00200603 RMS(Int)= 0.02806067 Iteration 27 RMS(Cart)= 0.00197351 RMS(Int)= 0.02786399 Iteration 28 RMS(Cart)= 0.00194198 RMS(Int)= 0.02767077 Iteration 29 RMS(Cart)= 0.00191142 RMS(Int)= 0.02748090 Iteration 30 RMS(Cart)= 0.00188177 RMS(Int)= 0.02729426 Iteration 31 RMS(Cart)= 0.00185300 RMS(Int)= 0.02711078 Iteration 32 RMS(Cart)= 0.00182507 RMS(Int)= 0.02693033 Iteration 33 RMS(Cart)= 0.00179795 RMS(Int)= 0.02675284 Iteration 34 RMS(Cart)= 0.00177159 RMS(Int)= 0.02657822 Iteration 35 RMS(Cart)= 0.00174598 RMS(Int)= 0.02640638 Iteration 36 RMS(Cart)= 0.00172107 RMS(Int)= 0.02623725 Iteration 37 RMS(Cart)= 0.00169685 RMS(Int)= 0.02607074 Iteration 38 RMS(Cart)= 0.00167328 RMS(Int)= 0.02590678 Iteration 39 RMS(Cart)= 0.00165034 RMS(Int)= 0.02574530 Iteration 40 RMS(Cart)= 0.00162801 RMS(Int)= 0.02558624 Iteration 41 RMS(Cart)= 0.00160625 RMS(Int)= 0.02542952 Iteration 42 RMS(Cart)= 0.00158506 RMS(Int)= 0.02527508 Iteration 43 RMS(Cart)= 0.00156440 RMS(Int)= 0.02512287 Iteration 44 RMS(Cart)= 0.00154427 RMS(Int)= 0.02497283 Iteration 45 RMS(Cart)= 0.00152464 RMS(Int)= 0.02482489 Iteration 46 RMS(Cart)= 0.00150549 RMS(Int)= 0.02467900 Iteration 47 RMS(Cart)= 0.00148680 RMS(Int)= 0.02453512 Iteration 48 RMS(Cart)= 0.00146856 RMS(Int)= 0.02439320 Iteration 49 RMS(Cart)= 0.00145076 RMS(Int)= 0.02425317 Iteration 50 RMS(Cart)= 0.00143337 RMS(Int)= 0.02411501 Iteration 51 RMS(Cart)= 0.00141639 RMS(Int)= 0.02397865 Iteration 52 RMS(Cart)= 0.00139981 RMS(Int)= 0.02384407 Iteration 53 RMS(Cart)= 0.00138360 RMS(Int)= 0.02371121 Iteration 54 RMS(Cart)= 0.00136775 RMS(Int)= 0.02358004 Iteration 55 RMS(Cart)= 0.00135226 RMS(Int)= 0.02345052 Iteration 56 RMS(Cart)= 0.00133711 RMS(Int)= 0.02332260 Iteration 57 RMS(Cart)= 0.00132229 RMS(Int)= 0.02319626 Iteration 58 RMS(Cart)= 0.00130780 RMS(Int)= 0.02307146 Iteration 59 RMS(Cart)= 0.00129361 RMS(Int)= 0.02294816 Iteration 60 RMS(Cart)= 0.00127973 RMS(Int)= 0.02282633 Iteration 61 RMS(Cart)= 0.00126614 RMS(Int)= 0.02270594 Iteration 62 RMS(Cart)= 0.00125283 RMS(Int)= 0.02258695 Iteration 63 RMS(Cart)= 0.00123979 RMS(Int)= 0.02246934 Iteration 64 RMS(Cart)= 0.00122703 RMS(Int)= 0.02235308 Iteration 65 RMS(Cart)= 0.00121452 RMS(Int)= 0.02223814 Iteration 66 RMS(Cart)= 0.00120226 RMS(Int)= 0.02212449 Iteration 67 RMS(Cart)= 0.00119025 RMS(Int)= 0.02201210 Iteration 68 RMS(Cart)= 0.00117847 RMS(Int)= 0.02190095 Iteration 69 RMS(Cart)= 0.00116692 RMS(Int)= 0.02179102 Iteration 70 RMS(Cart)= 0.00115560 RMS(Int)= 0.02168227 Iteration 71 RMS(Cart)= 0.00114449 RMS(Int)= 0.02157469 Iteration 72 RMS(Cart)= 0.00113360 RMS(Int)= 0.02146826 Iteration 73 RMS(Cart)= 0.00112291 RMS(Int)= 0.02136294 Iteration 74 RMS(Cart)= 0.00111242 RMS(Int)= 0.02125873 Iteration 75 RMS(Cart)= 0.00110212 RMS(Int)= 0.02115559 Iteration 76 RMS(Cart)= 0.00109202 RMS(Int)= 0.02105351 Iteration 77 RMS(Cart)= 0.00108209 RMS(Int)= 0.02095246 Iteration 78 RMS(Cart)= 0.00107235 RMS(Int)= 0.02085243 Iteration 79 RMS(Cart)= 0.00106279 RMS(Int)= 0.02075341 Iteration 80 RMS(Cart)= 0.00105339 RMS(Int)= 0.02065536 Iteration 81 RMS(Cart)= 0.00104416 RMS(Int)= 0.02055828 Iteration 82 RMS(Cart)= 0.00103509 RMS(Int)= 0.02046214 Iteration 83 RMS(Cart)= 0.00102617 RMS(Int)= 0.02036693 Iteration 84 RMS(Cart)= 0.00101742 RMS(Int)= 0.02027263 Iteration 85 RMS(Cart)= 0.00100881 RMS(Int)= 0.02017922 Iteration 86 RMS(Cart)= 0.00100034 RMS(Int)= 0.02008670 Iteration 87 RMS(Cart)= 0.00099202 RMS(Int)= 0.01999504 Iteration 88 RMS(Cart)= 0.00098324 RMS(Int)= 0.01990428 Iteration 89 RMS(Cart)= 0.00097076 RMS(Int)= 0.01981467 Iteration 90 RMS(Cart)= 0.00095854 RMS(Int)= 0.01972619 Iteration 91 RMS(Cart)= 0.00094657 RMS(Int)= 0.01963881 Iteration 92 RMS(Cart)= 0.00093485 RMS(Int)= 0.01955252 Iteration 93 RMS(Cart)= 0.00092336 RMS(Int)= 0.01946728 Iteration 94 RMS(Cart)= 0.00091211 RMS(Int)= 0.01938309 Iteration 95 RMS(Cart)= 0.00090108 RMS(Int)= 0.01929992 Iteration 96 RMS(Cart)= 0.00089027 RMS(Int)= 0.01921775 Iteration 97 RMS(Cart)= 0.00087968 RMS(Int)= 0.01913656 Iteration 98 RMS(Cart)= 0.00086928 RMS(Int)= 0.01905633 Iteration 99 RMS(Cart)= 0.00085910 RMS(Int)= 0.01897704 Iteration100 RMS(Cart)= 0.00084910 RMS(Int)= 0.01889867 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.17079194 RMS(Int)= 0.03457707 Iteration 2 RMS(Cart)= 0.00327955 RMS(Int)= 0.03423371 Iteration 3 RMS(Cart)= 0.00319679 RMS(Int)= 0.03389982 Iteration 4 RMS(Cart)= 0.00311792 RMS(Int)= 0.03357493 Iteration 5 RMS(Cart)= 0.00304270 RMS(Int)= 0.03325860 Iteration 6 RMS(Cart)= 0.00297087 RMS(Int)= 0.03295044 Iteration 7 RMS(Cart)= 0.00290222 RMS(Int)= 0.03265007 Iteration 8 RMS(Cart)= 0.00283653 RMS(Int)= 0.03235713 Iteration 9 RMS(Cart)= 0.00277364 RMS(Int)= 0.03207131 Iteration 10 RMS(Cart)= 0.00271336 RMS(Int)= 0.03179229 Iteration 11 RMS(Cart)= 0.00265553 RMS(Int)= 0.03151977 Iteration 12 RMS(Cart)= 0.00260002 RMS(Int)= 0.03125350 Iteration 13 RMS(Cart)= 0.00254670 RMS(Int)= 0.03099322 Iteration 14 RMS(Cart)= 0.00249542 RMS(Int)= 0.03073867 Iteration 15 RMS(Cart)= 0.00244610 RMS(Int)= 0.03048965 Iteration 16 RMS(Cart)= 0.00239861 RMS(Int)= 0.03024592 Iteration 17 RMS(Cart)= 0.00235285 RMS(Int)= 0.03000730 Iteration 18 RMS(Cart)= 0.00230875 RMS(Int)= 0.02977358 Iteration 19 RMS(Cart)= 0.00226620 RMS(Int)= 0.02954460 Iteration 20 RMS(Cart)= 0.00222514 RMS(Int)= 0.02932016 Iteration 21 RMS(Cart)= 0.00218549 RMS(Int)= 0.02910012 Iteration 22 RMS(Cart)= 0.00214717 RMS(Int)= 0.02888432 Iteration 23 RMS(Cart)= 0.00211012 RMS(Int)= 0.02867261 Iteration 24 RMS(Cart)= 0.00207429 RMS(Int)= 0.02846485 Iteration 25 RMS(Cart)= 0.00203961 RMS(Int)= 0.02826091 Iteration 26 RMS(Cart)= 0.00200603 RMS(Int)= 0.02806067 Iteration 27 RMS(Cart)= 0.00197351 RMS(Int)= 0.02786399 Iteration 28 RMS(Cart)= 0.00194198 RMS(Int)= 0.02767077 Iteration 29 RMS(Cart)= 0.00191142 RMS(Int)= 0.02748090 Iteration 30 RMS(Cart)= 0.00188177 RMS(Int)= 0.02729426 Iteration 31 RMS(Cart)= 0.00185300 RMS(Int)= 0.02711078 Iteration 32 RMS(Cart)= 0.00182507 RMS(Int)= 0.02693033 Iteration 33 RMS(Cart)= 0.00179795 RMS(Int)= 0.02675284 Iteration 34 RMS(Cart)= 0.00177159 RMS(Int)= 0.02657822 Iteration 35 RMS(Cart)= 0.00174598 RMS(Int)= 0.02640638 Iteration 36 RMS(Cart)= 0.00172107 RMS(Int)= 0.02623725 Iteration 37 RMS(Cart)= 0.00169685 RMS(Int)= 0.02607074 Iteration 38 RMS(Cart)= 0.00167328 RMS(Int)= 0.02590678 Iteration 39 RMS(Cart)= 0.00165034 RMS(Int)= 0.02574530 Iteration 40 RMS(Cart)= 0.00162801 RMS(Int)= 0.02558624 Iteration 41 RMS(Cart)= 0.00160625 RMS(Int)= 0.02542952 Iteration 42 RMS(Cart)= 0.00158506 RMS(Int)= 0.02527508 Iteration 43 RMS(Cart)= 0.00156440 RMS(Int)= 0.02512287 Iteration 44 RMS(Cart)= 0.00154427 RMS(Int)= 0.02497283 Iteration 45 RMS(Cart)= 0.00152464 RMS(Int)= 0.02482489 Iteration 46 RMS(Cart)= 0.00150549 RMS(Int)= 0.02467900 Iteration 47 RMS(Cart)= 0.00148680 RMS(Int)= 0.02453512 Iteration 48 RMS(Cart)= 0.00146856 RMS(Int)= 0.02439320 Iteration 49 RMS(Cart)= 0.00145076 RMS(Int)= 0.02425317 Iteration 50 RMS(Cart)= 0.00143337 RMS(Int)= 0.02411501 Iteration 51 RMS(Cart)= 0.00141639 RMS(Int)= 0.02397865 Iteration 52 RMS(Cart)= 0.00139981 RMS(Int)= 0.02384407 Iteration 53 RMS(Cart)= 0.00138360 RMS(Int)= 0.02371121 Iteration 54 RMS(Cart)= 0.00136775 RMS(Int)= 0.02358004 Iteration 55 RMS(Cart)= 0.00135226 RMS(Int)= 0.02345052 Iteration 56 RMS(Cart)= 0.00133711 RMS(Int)= 0.02332260 Iteration 57 RMS(Cart)= 0.00132229 RMS(Int)= 0.02319626 Iteration 58 RMS(Cart)= 0.00130780 RMS(Int)= 0.02307146 Iteration 59 RMS(Cart)= 0.00129361 RMS(Int)= 0.02294816 Iteration 60 RMS(Cart)= 0.00127973 RMS(Int)= 0.02282633 Iteration 61 RMS(Cart)= 0.00126614 RMS(Int)= 0.02270594 Iteration 62 RMS(Cart)= 0.00125283 RMS(Int)= 0.02258695 Iteration 63 RMS(Cart)= 0.00123979 RMS(Int)= 0.02246934 Iteration 64 RMS(Cart)= 0.00122703 RMS(Int)= 0.02235308 Iteration 65 RMS(Cart)= 0.00121452 RMS(Int)= 0.02223814 Iteration 66 RMS(Cart)= 0.00120226 RMS(Int)= 0.02212449 Iteration 67 RMS(Cart)= 0.00119025 RMS(Int)= 0.02201210 Iteration 68 RMS(Cart)= 0.00117847 RMS(Int)= 0.02190095 Iteration 69 RMS(Cart)= 0.00116692 RMS(Int)= 0.02179102 Iteration 70 RMS(Cart)= 0.00115560 RMS(Int)= 0.02168227 Iteration 71 RMS(Cart)= 0.00114449 RMS(Int)= 0.02157469 Iteration 72 RMS(Cart)= 0.00113360 RMS(Int)= 0.02146826 Iteration 73 RMS(Cart)= 0.00112291 RMS(Int)= 0.02136294 Iteration 74 RMS(Cart)= 0.00111242 RMS(Int)= 0.02125873 Iteration 75 RMS(Cart)= 0.00110212 RMS(Int)= 0.02115559 Iteration 76 RMS(Cart)= 0.00109202 RMS(Int)= 0.02105351 Iteration 77 RMS(Cart)= 0.00108209 RMS(Int)= 0.02095246 Iteration 78 RMS(Cart)= 0.00107235 RMS(Int)= 0.02085243 Iteration 79 RMS(Cart)= 0.00106279 RMS(Int)= 0.02075341 Iteration 80 RMS(Cart)= 0.00105339 RMS(Int)= 0.02065536 Iteration 81 RMS(Cart)= 0.00104416 RMS(Int)= 0.02055828 Iteration 82 RMS(Cart)= 0.00103509 RMS(Int)= 0.02046214 Iteration 83 RMS(Cart)= 0.00102617 RMS(Int)= 0.02036693 Iteration 84 RMS(Cart)= 0.00101742 RMS(Int)= 0.02027263 Iteration 85 RMS(Cart)= 0.00100881 RMS(Int)= 0.02017922 Iteration 86 RMS(Cart)= 0.00100034 RMS(Int)= 0.02008670 Iteration 87 RMS(Cart)= 0.00099202 RMS(Int)= 0.01999504 Iteration 88 RMS(Cart)= 0.00098324 RMS(Int)= 0.01990428 Iteration 89 RMS(Cart)= 0.00097076 RMS(Int)= 0.01981467 Iteration 90 RMS(Cart)= 0.00095854 RMS(Int)= 0.01972619 Iteration 91 RMS(Cart)= 0.00094657 RMS(Int)= 0.01963881 Iteration 92 RMS(Cart)= 0.00093485 RMS(Int)= 0.01955252 Iteration 93 RMS(Cart)= 0.00092336 RMS(Int)= 0.01946728 Iteration 94 RMS(Cart)= 0.00091211 RMS(Int)= 0.01938309 Iteration 95 RMS(Cart)= 0.00090108 RMS(Int)= 0.01929992 Iteration 96 RMS(Cart)= 0.00089027 RMS(Int)= 0.01921775 Iteration 97 RMS(Cart)= 0.00087968 RMS(Int)= 0.01913656 Iteration 98 RMS(Cart)= 0.00086928 RMS(Int)= 0.01905633 Iteration 99 RMS(Cart)= 0.00085910 RMS(Int)= 0.01897704 Iteration100 RMS(Cart)= 0.00084910 RMS(Int)= 0.01889867 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.17079194 RMS(Int)= 0.03457707 Iteration 2 RMS(Cart)= 0.00327955 RMS(Int)= 0.03423371 Iteration 3 RMS(Cart)= 0.00319679 RMS(Int)= 0.03389982 Iteration 4 RMS(Cart)= 0.00311792 RMS(Int)= 0.03357493 Iteration 5 RMS(Cart)= 0.00304270 RMS(Int)= 0.03325860 Iteration 6 RMS(Cart)= 0.00297087 RMS(Int)= 0.03295044 Iteration 7 RMS(Cart)= 0.00290222 RMS(Int)= 0.03265007 Iteration 8 RMS(Cart)= 0.00283653 RMS(Int)= 0.03235713 Iteration 9 RMS(Cart)= 0.00277364 RMS(Int)= 0.03207131 Iteration 10 RMS(Cart)= 0.00271336 RMS(Int)= 0.03179229 Iteration 11 RMS(Cart)= 0.00265553 RMS(Int)= 0.03151977 Iteration 12 RMS(Cart)= 0.00260002 RMS(Int)= 0.03125350 Iteration 13 RMS(Cart)= 0.00254670 RMS(Int)= 0.03099322 Iteration 14 RMS(Cart)= 0.00249542 RMS(Int)= 0.03073867 Iteration 15 RMS(Cart)= 0.00244610 RMS(Int)= 0.03048965 Iteration 16 RMS(Cart)= 0.00239861 RMS(Int)= 0.03024592 Iteration 17 RMS(Cart)= 0.00235285 RMS(Int)= 0.03000730 Iteration 18 RMS(Cart)= 0.00230875 RMS(Int)= 0.02977358 Iteration 19 RMS(Cart)= 0.00226620 RMS(Int)= 0.02954460 Iteration 20 RMS(Cart)= 0.00222514 RMS(Int)= 0.02932016 Iteration 21 RMS(Cart)= 0.00218549 RMS(Int)= 0.02910012 Iteration 22 RMS(Cart)= 0.00214717 RMS(Int)= 0.02888432 Iteration 23 RMS(Cart)= 0.00211012 RMS(Int)= 0.02867261 Iteration 24 RMS(Cart)= 0.00207429 RMS(Int)= 0.02846485 Iteration 25 RMS(Cart)= 0.00203961 RMS(Int)= 0.02826091 Iteration 26 RMS(Cart)= 0.00200603 RMS(Int)= 0.02806067 Iteration 27 RMS(Cart)= 0.00197351 RMS(Int)= 0.02786399 Iteration 28 RMS(Cart)= 0.00194198 RMS(Int)= 0.02767077 Iteration 29 RMS(Cart)= 0.00191142 RMS(Int)= 0.02748090 Iteration 30 RMS(Cart)= 0.00188177 RMS(Int)= 0.02729426 Iteration 31 RMS(Cart)= 0.00185300 RMS(Int)= 0.02711078 Iteration 32 RMS(Cart)= 0.00182507 RMS(Int)= 0.02693033 Iteration 33 RMS(Cart)= 0.00179795 RMS(Int)= 0.02675284 Iteration 34 RMS(Cart)= 0.00177159 RMS(Int)= 0.02657822 Iteration 35 RMS(Cart)= 0.00174598 RMS(Int)= 0.02640638 Iteration 36 RMS(Cart)= 0.00172107 RMS(Int)= 0.02623725 Iteration 37 RMS(Cart)= 0.00169685 RMS(Int)= 0.02607074 Iteration 38 RMS(Cart)= 0.00167328 RMS(Int)= 0.02590678 Iteration 39 RMS(Cart)= 0.00165034 RMS(Int)= 0.02574530 Iteration 40 RMS(Cart)= 0.00162801 RMS(Int)= 0.02558624 Iteration 41 RMS(Cart)= 0.00160625 RMS(Int)= 0.02542952 Iteration 42 RMS(Cart)= 0.00158506 RMS(Int)= 0.02527508 Iteration 43 RMS(Cart)= 0.00156440 RMS(Int)= 0.02512287 Iteration 44 RMS(Cart)= 0.00154427 RMS(Int)= 0.02497283 Iteration 45 RMS(Cart)= 0.00152464 RMS(Int)= 0.02482489 Iteration 46 RMS(Cart)= 0.00150549 RMS(Int)= 0.02467900 Iteration 47 RMS(Cart)= 0.00148680 RMS(Int)= 0.02453512 Iteration 48 RMS(Cart)= 0.00146856 RMS(Int)= 0.02439320 Iteration 49 RMS(Cart)= 0.00145076 RMS(Int)= 0.02425317 Iteration 50 RMS(Cart)= 0.00143337 RMS(Int)= 0.02411501 Iteration 51 RMS(Cart)= 0.00141639 RMS(Int)= 0.02397865 Iteration 52 RMS(Cart)= 0.00139981 RMS(Int)= 0.02384407 Iteration 53 RMS(Cart)= 0.00138360 RMS(Int)= 0.02371121 Iteration 54 RMS(Cart)= 0.00136775 RMS(Int)= 0.02358004 Iteration 55 RMS(Cart)= 0.00135226 RMS(Int)= 0.02345052 Iteration 56 RMS(Cart)= 0.00133711 RMS(Int)= 0.02332260 Iteration 57 RMS(Cart)= 0.00132229 RMS(Int)= 0.02319626 Iteration 58 RMS(Cart)= 0.00130780 RMS(Int)= 0.02307146 Iteration 59 RMS(Cart)= 0.00129361 RMS(Int)= 0.02294816 Iteration 60 RMS(Cart)= 0.00127973 RMS(Int)= 0.02282633 Iteration 61 RMS(Cart)= 0.00126614 RMS(Int)= 0.02270594 Iteration 62 RMS(Cart)= 0.00125283 RMS(Int)= 0.02258695 Iteration 63 RMS(Cart)= 0.00123979 RMS(Int)= 0.02246934 Iteration 64 RMS(Cart)= 0.00122703 RMS(Int)= 0.02235308 Iteration 65 RMS(Cart)= 0.00121452 RMS(Int)= 0.02223814 Iteration 66 RMS(Cart)= 0.00120226 RMS(Int)= 0.02212449 Iteration 67 RMS(Cart)= 0.00119025 RMS(Int)= 0.02201210 Iteration 68 RMS(Cart)= 0.00117847 RMS(Int)= 0.02190095 Iteration 69 RMS(Cart)= 0.00116692 RMS(Int)= 0.02179102 Iteration 70 RMS(Cart)= 0.00115560 RMS(Int)= 0.02168227 Iteration 71 RMS(Cart)= 0.00114449 RMS(Int)= 0.02157469 Iteration 72 RMS(Cart)= 0.00113360 RMS(Int)= 0.02146826 Iteration 73 RMS(Cart)= 0.00112291 RMS(Int)= 0.02136294 Iteration 74 RMS(Cart)= 0.00111242 RMS(Int)= 0.02125873 Iteration 75 RMS(Cart)= 0.00110212 RMS(Int)= 0.02115559 Iteration 76 RMS(Cart)= 0.00109202 RMS(Int)= 0.02105351 Iteration 77 RMS(Cart)= 0.00108209 RMS(Int)= 0.02095246 Iteration 78 RMS(Cart)= 0.00107235 RMS(Int)= 0.02085243 Iteration 79 RMS(Cart)= 0.00106279 RMS(Int)= 0.02075341 Iteration 80 RMS(Cart)= 0.00105339 RMS(Int)= 0.02065536 Iteration 81 RMS(Cart)= 0.00104416 RMS(Int)= 0.02055828 Iteration 82 RMS(Cart)= 0.00103509 RMS(Int)= 0.02046214 Iteration 83 RMS(Cart)= 0.00102617 RMS(Int)= 0.02036693 Iteration 84 RMS(Cart)= 0.00101742 RMS(Int)= 0.02027263 Iteration 85 RMS(Cart)= 0.00100881 RMS(Int)= 0.02017922 Iteration 86 RMS(Cart)= 0.00100034 RMS(Int)= 0.02008670 Iteration 87 RMS(Cart)= 0.00099202 RMS(Int)= 0.01999504 Iteration 88 RMS(Cart)= 0.00098324 RMS(Int)= 0.01990428 Iteration 89 RMS(Cart)= 0.00097076 RMS(Int)= 0.01981467 Iteration 90 RMS(Cart)= 0.00095854 RMS(Int)= 0.01972619 Iteration 91 RMS(Cart)= 0.00094657 RMS(Int)= 0.01963881 Iteration 92 RMS(Cart)= 0.00093485 RMS(Int)= 0.01955252 Iteration 93 RMS(Cart)= 0.00092336 RMS(Int)= 0.01946728 Iteration 94 RMS(Cart)= 0.00091211 RMS(Int)= 0.01938309 Iteration 95 RMS(Cart)= 0.00090108 RMS(Int)= 0.01929992 Iteration 96 RMS(Cart)= 0.00089027 RMS(Int)= 0.01921775 Iteration 97 RMS(Cart)= 0.00087968 RMS(Int)= 0.01913656 Iteration 98 RMS(Cart)= 0.00086928 RMS(Int)= 0.01905633 Iteration 99 RMS(Cart)= 0.00085910 RMS(Int)= 0.01897704 Iteration100 RMS(Cart)= 0.00084910 RMS(Int)= 0.01889867 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.17079194 RMS(Int)= 0.03457707 Iteration 2 RMS(Cart)= 0.00327955 RMS(Int)= 0.03423371 Iteration 3 RMS(Cart)= 0.00319679 RMS(Int)= 0.03389982 Iteration 4 RMS(Cart)= 0.00311792 RMS(Int)= 0.03357493 Iteration 5 RMS(Cart)= 0.00304270 RMS(Int)= 0.03325860 Iteration 6 RMS(Cart)= 0.00297087 RMS(Int)= 0.03295044 Iteration 7 RMS(Cart)= 0.00290222 RMS(Int)= 0.03265007 Iteration 8 RMS(Cart)= 0.00283653 RMS(Int)= 0.03235713 Iteration 9 RMS(Cart)= 0.00277364 RMS(Int)= 0.03207131 Iteration 10 RMS(Cart)= 0.00271336 RMS(Int)= 0.03179229 Iteration 11 RMS(Cart)= 0.00265553 RMS(Int)= 0.03151977 Iteration 12 RMS(Cart)= 0.00260002 RMS(Int)= 0.03125350 Iteration 13 RMS(Cart)= 0.00254670 RMS(Int)= 0.03099322 Iteration 14 RMS(Cart)= 0.00249542 RMS(Int)= 0.03073867 Iteration 15 RMS(Cart)= 0.00244610 RMS(Int)= 0.03048965 Iteration 16 RMS(Cart)= 0.00239861 RMS(Int)= 0.03024592 Iteration 17 RMS(Cart)= 0.00235285 RMS(Int)= 0.03000730 Iteration 18 RMS(Cart)= 0.00230875 RMS(Int)= 0.02977358 Iteration 19 RMS(Cart)= 0.00226620 RMS(Int)= 0.02954460 Iteration 20 RMS(Cart)= 0.00222514 RMS(Int)= 0.02932016 Iteration 21 RMS(Cart)= 0.00218549 RMS(Int)= 0.02910012 Iteration 22 RMS(Cart)= 0.00214717 RMS(Int)= 0.02888432 Iteration 23 RMS(Cart)= 0.00211012 RMS(Int)= 0.02867261 Iteration 24 RMS(Cart)= 0.00207429 RMS(Int)= 0.02846485 Iteration 25 RMS(Cart)= 0.00203961 RMS(Int)= 0.02826091 Iteration 26 RMS(Cart)= 0.00200603 RMS(Int)= 0.02806067 Iteration 27 RMS(Cart)= 0.00197351 RMS(Int)= 0.02786399 Iteration 28 RMS(Cart)= 0.00194198 RMS(Int)= 0.02767077 Iteration 29 RMS(Cart)= 0.00191142 RMS(Int)= 0.02748090 Iteration 30 RMS(Cart)= 0.00188177 RMS(Int)= 0.02729426 Iteration 31 RMS(Cart)= 0.00185300 RMS(Int)= 0.02711078 Iteration 32 RMS(Cart)= 0.00182507 RMS(Int)= 0.02693033 Iteration 33 RMS(Cart)= 0.00179795 RMS(Int)= 0.02675284 Iteration 34 RMS(Cart)= 0.00177159 RMS(Int)= 0.02657822 Iteration 35 RMS(Cart)= 0.00174598 RMS(Int)= 0.02640638 Iteration 36 RMS(Cart)= 0.00172107 RMS(Int)= 0.02623725 Iteration 37 RMS(Cart)= 0.00169685 RMS(Int)= 0.02607074 Iteration 38 RMS(Cart)= 0.00167328 RMS(Int)= 0.02590678 Iteration 39 RMS(Cart)= 0.00165034 RMS(Int)= 0.02574530 Iteration 40 RMS(Cart)= 0.00162801 RMS(Int)= 0.02558624 Iteration 41 RMS(Cart)= 0.00160625 RMS(Int)= 0.02542952 Iteration 42 RMS(Cart)= 0.00158506 RMS(Int)= 0.02527508 Iteration 43 RMS(Cart)= 0.00156440 RMS(Int)= 0.02512287 Iteration 44 RMS(Cart)= 0.00154427 RMS(Int)= 0.02497283 Iteration 45 RMS(Cart)= 0.00152464 RMS(Int)= 0.02482489 Iteration 46 RMS(Cart)= 0.00150549 RMS(Int)= 0.02467900 Iteration 47 RMS(Cart)= 0.00148680 RMS(Int)= 0.02453512 Iteration 48 RMS(Cart)= 0.00146856 RMS(Int)= 0.02439320 Iteration 49 RMS(Cart)= 0.00145076 RMS(Int)= 0.02425317 Iteration 50 RMS(Cart)= 0.00143337 RMS(Int)= 0.02411501 Iteration 51 RMS(Cart)= 0.00141639 RMS(Int)= 0.02397865 Iteration 52 RMS(Cart)= 0.00139981 RMS(Int)= 0.02384407 Iteration 53 RMS(Cart)= 0.00138360 RMS(Int)= 0.02371121 Iteration 54 RMS(Cart)= 0.00136775 RMS(Int)= 0.02358004 Iteration 55 RMS(Cart)= 0.00135226 RMS(Int)= 0.02345052 Iteration 56 RMS(Cart)= 0.00133711 RMS(Int)= 0.02332260 Iteration 57 RMS(Cart)= 0.00132229 RMS(Int)= 0.02319626 Iteration 58 RMS(Cart)= 0.00130780 RMS(Int)= 0.02307146 Iteration 59 RMS(Cart)= 0.00129361 RMS(Int)= 0.02294816 Iteration 60 RMS(Cart)= 0.00127973 RMS(Int)= 0.02282633 Iteration 61 RMS(Cart)= 0.00126614 RMS(Int)= 0.02270594 Iteration 62 RMS(Cart)= 0.00125283 RMS(Int)= 0.02258695 Iteration 63 RMS(Cart)= 0.00123979 RMS(Int)= 0.02246934 Iteration 64 RMS(Cart)= 0.00122703 RMS(Int)= 0.02235308 Iteration 65 RMS(Cart)= 0.00121452 RMS(Int)= 0.02223814 Iteration 66 RMS(Cart)= 0.00120226 RMS(Int)= 0.02212449 Iteration 67 RMS(Cart)= 0.00119025 RMS(Int)= 0.02201210 Iteration 68 RMS(Cart)= 0.00117847 RMS(Int)= 0.02190095 Iteration 69 RMS(Cart)= 0.00116692 RMS(Int)= 0.02179102 Iteration 70 RMS(Cart)= 0.00115560 RMS(Int)= 0.02168227 Iteration 71 RMS(Cart)= 0.00114449 RMS(Int)= 0.02157469 Iteration 72 RMS(Cart)= 0.00113360 RMS(Int)= 0.02146826 Iteration 73 RMS(Cart)= 0.00112291 RMS(Int)= 0.02136294 Iteration 74 RMS(Cart)= 0.00111242 RMS(Int)= 0.02125873 Iteration 75 RMS(Cart)= 0.00110212 RMS(Int)= 0.02115559 Iteration 76 RMS(Cart)= 0.00109202 RMS(Int)= 0.02105351 Iteration 77 RMS(Cart)= 0.00108209 RMS(Int)= 0.02095246 Iteration 78 RMS(Cart)= 0.00107235 RMS(Int)= 0.02085243 Iteration 79 RMS(Cart)= 0.00106279 RMS(Int)= 0.02075341 Iteration 80 RMS(Cart)= 0.00105339 RMS(Int)= 0.02065536 Iteration 81 RMS(Cart)= 0.00104416 RMS(Int)= 0.02055828 Iteration 82 RMS(Cart)= 0.00103509 RMS(Int)= 0.02046214 Iteration 83 RMS(Cart)= 0.00102617 RMS(Int)= 0.02036693 Iteration 84 RMS(Cart)= 0.00101742 RMS(Int)= 0.02027263 Iteration 85 RMS(Cart)= 0.00100881 RMS(Int)= 0.02017922 Iteration 86 RMS(Cart)= 0.00100034 RMS(Int)= 0.02008670 Iteration 87 RMS(Cart)= 0.00099202 RMS(Int)= 0.01999504 Iteration 88 RMS(Cart)= 0.00098324 RMS(Int)= 0.01990428 Iteration 89 RMS(Cart)= 0.00097076 RMS(Int)= 0.01981467 Iteration 90 RMS(Cart)= 0.00095854 RMS(Int)= 0.01972619 Iteration 91 RMS(Cart)= 0.00094657 RMS(Int)= 0.01963881 Iteration 92 RMS(Cart)= 0.00093485 RMS(Int)= 0.01955252 Iteration 93 RMS(Cart)= 0.00092336 RMS(Int)= 0.01946728 Iteration 94 RMS(Cart)= 0.00091211 RMS(Int)= 0.01938309 Iteration 95 RMS(Cart)= 0.00090108 RMS(Int)= 0.01929992 Iteration 96 RMS(Cart)= 0.00089027 RMS(Int)= 0.01921775 Iteration 97 RMS(Cart)= 0.00087968 RMS(Int)= 0.01913656 Iteration 98 RMS(Cart)= 0.00086928 RMS(Int)= 0.01905633 Iteration 99 RMS(Cart)= 0.00085910 RMS(Int)= 0.01897704 Iteration100 RMS(Cart)= 0.00084910 RMS(Int)= 0.01889867 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.17079194 RMS(Int)= 0.03457707 Iteration 2 RMS(Cart)= 0.00327955 RMS(Int)= 0.03423371 Iteration 3 RMS(Cart)= 0.00319679 RMS(Int)= 0.03389982 Iteration 4 RMS(Cart)= 0.00311792 RMS(Int)= 0.03357493 Iteration 5 RMS(Cart)= 0.00304270 RMS(Int)= 0.03325860 Iteration 6 RMS(Cart)= 0.00297087 RMS(Int)= 0.03295044 Iteration 7 RMS(Cart)= 0.00290222 RMS(Int)= 0.03265007 Iteration 8 RMS(Cart)= 0.00283653 RMS(Int)= 0.03235713 Iteration 9 RMS(Cart)= 0.00277364 RMS(Int)= 0.03207131 Iteration 10 RMS(Cart)= 0.00271336 RMS(Int)= 0.03179229 Iteration 11 RMS(Cart)= 0.00265553 RMS(Int)= 0.03151977 Iteration 12 RMS(Cart)= 0.00260002 RMS(Int)= 0.03125350 Iteration 13 RMS(Cart)= 0.00254670 RMS(Int)= 0.03099322 Iteration 14 RMS(Cart)= 0.00249542 RMS(Int)= 0.03073867 Iteration 15 RMS(Cart)= 0.00244610 RMS(Int)= 0.03048965 Iteration 16 RMS(Cart)= 0.00239861 RMS(Int)= 0.03024592 Iteration 17 RMS(Cart)= 0.00235285 RMS(Int)= 0.03000730 Iteration 18 RMS(Cart)= 0.00230875 RMS(Int)= 0.02977358 Iteration 19 RMS(Cart)= 0.00226620 RMS(Int)= 0.02954460 Iteration 20 RMS(Cart)= 0.00222514 RMS(Int)= 0.02932016 Iteration 21 RMS(Cart)= 0.00218549 RMS(Int)= 0.02910012 Iteration 22 RMS(Cart)= 0.00214717 RMS(Int)= 0.02888432 Iteration 23 RMS(Cart)= 0.00211012 RMS(Int)= 0.02867261 Iteration 24 RMS(Cart)= 0.00207429 RMS(Int)= 0.02846485 Iteration 25 RMS(Cart)= 0.00203961 RMS(Int)= 0.02826091 Iteration 26 RMS(Cart)= 0.00200603 RMS(Int)= 0.02806067 Iteration 27 RMS(Cart)= 0.00197351 RMS(Int)= 0.02786399 Iteration 28 RMS(Cart)= 0.00194198 RMS(Int)= 0.02767077 Iteration 29 RMS(Cart)= 0.00191142 RMS(Int)= 0.02748090 Iteration 30 RMS(Cart)= 0.00188177 RMS(Int)= 0.02729426 Iteration 31 RMS(Cart)= 0.00185300 RMS(Int)= 0.02711078 Iteration 32 RMS(Cart)= 0.00182507 RMS(Int)= 0.02693033 Iteration 33 RMS(Cart)= 0.00179795 RMS(Int)= 0.02675284 Iteration 34 RMS(Cart)= 0.00177159 RMS(Int)= 0.02657822 Iteration 35 RMS(Cart)= 0.00174598 RMS(Int)= 0.02640638 Iteration 36 RMS(Cart)= 0.00172107 RMS(Int)= 0.02623725 Iteration 37 RMS(Cart)= 0.00169685 RMS(Int)= 0.02607074 Iteration 38 RMS(Cart)= 0.00167328 RMS(Int)= 0.02590678 Iteration 39 RMS(Cart)= 0.00165034 RMS(Int)= 0.02574530 Iteration 40 RMS(Cart)= 0.00162801 RMS(Int)= 0.02558624 Iteration 41 RMS(Cart)= 0.00160625 RMS(Int)= 0.02542952 Iteration 42 RMS(Cart)= 0.00158506 RMS(Int)= 0.02527508 Iteration 43 RMS(Cart)= 0.00156440 RMS(Int)= 0.02512287 Iteration 44 RMS(Cart)= 0.00154427 RMS(Int)= 0.02497283 Iteration 45 RMS(Cart)= 0.00152464 RMS(Int)= 0.02482489 Iteration 46 RMS(Cart)= 0.00150549 RMS(Int)= 0.02467900 Iteration 47 RMS(Cart)= 0.00148680 RMS(Int)= 0.02453512 Iteration 48 RMS(Cart)= 0.00146856 RMS(Int)= 0.02439320 Iteration 49 RMS(Cart)= 0.00145076 RMS(Int)= 0.02425317 Iteration 50 RMS(Cart)= 0.00143337 RMS(Int)= 0.02411501 Iteration 51 RMS(Cart)= 0.00141639 RMS(Int)= 0.02397865 Iteration 52 RMS(Cart)= 0.00139981 RMS(Int)= 0.02384407 Iteration 53 RMS(Cart)= 0.00138360 RMS(Int)= 0.02371121 Iteration 54 RMS(Cart)= 0.00136775 RMS(Int)= 0.02358004 Iteration 55 RMS(Cart)= 0.00135226 RMS(Int)= 0.02345052 Iteration 56 RMS(Cart)= 0.00133711 RMS(Int)= 0.02332260 Iteration 57 RMS(Cart)= 0.00132229 RMS(Int)= 0.02319626 Iteration 58 RMS(Cart)= 0.00130780 RMS(Int)= 0.02307146 Iteration 59 RMS(Cart)= 0.00129361 RMS(Int)= 0.02294816 Iteration 60 RMS(Cart)= 0.00127973 RMS(Int)= 0.02282633 Iteration 61 RMS(Cart)= 0.00126614 RMS(Int)= 0.02270594 Iteration 62 RMS(Cart)= 0.00125283 RMS(Int)= 0.02258695 Iteration 63 RMS(Cart)= 0.00123979 RMS(Int)= 0.02246934 Iteration 64 RMS(Cart)= 0.00122703 RMS(Int)= 0.02235308 Iteration 65 RMS(Cart)= 0.00121452 RMS(Int)= 0.02223814 Iteration 66 RMS(Cart)= 0.00120226 RMS(Int)= 0.02212449 Iteration 67 RMS(Cart)= 0.00119025 RMS(Int)= 0.02201210 Iteration 68 RMS(Cart)= 0.00117847 RMS(Int)= 0.02190095 Iteration 69 RMS(Cart)= 0.00116692 RMS(Int)= 0.02179102 Iteration 70 RMS(Cart)= 0.00115560 RMS(Int)= 0.02168227 Iteration 71 RMS(Cart)= 0.00114449 RMS(Int)= 0.02157469 Iteration 72 RMS(Cart)= 0.00113360 RMS(Int)= 0.02146826 Iteration 73 RMS(Cart)= 0.00112291 RMS(Int)= 0.02136294 Iteration 74 RMS(Cart)= 0.00111242 RMS(Int)= 0.02125873 Iteration 75 RMS(Cart)= 0.00110212 RMS(Int)= 0.02115559 Iteration 76 RMS(Cart)= 0.00109202 RMS(Int)= 0.02105351 Iteration 77 RMS(Cart)= 0.00108209 RMS(Int)= 0.02095246 Iteration 78 RMS(Cart)= 0.00107235 RMS(Int)= 0.02085243 Iteration 79 RMS(Cart)= 0.00106279 RMS(Int)= 0.02075341 Iteration 80 RMS(Cart)= 0.00105339 RMS(Int)= 0.02065536 Iteration 81 RMS(Cart)= 0.00104416 RMS(Int)= 0.02055828 Iteration 82 RMS(Cart)= 0.00103509 RMS(Int)= 0.02046214 Iteration 83 RMS(Cart)= 0.00102617 RMS(Int)= 0.02036693 Iteration 84 RMS(Cart)= 0.00101742 RMS(Int)= 0.02027263 Iteration 85 RMS(Cart)= 0.00100881 RMS(Int)= 0.02017922 Iteration 86 RMS(Cart)= 0.00100034 RMS(Int)= 0.02008670 Iteration 87 RMS(Cart)= 0.00099202 RMS(Int)= 0.01999504 Iteration 88 RMS(Cart)= 0.00098324 RMS(Int)= 0.01990428 Iteration 89 RMS(Cart)= 0.00097076 RMS(Int)= 0.01981467 Iteration 90 RMS(Cart)= 0.00095854 RMS(Int)= 0.01972619 Iteration 91 RMS(Cart)= 0.00094657 RMS(Int)= 0.01963881 Iteration 92 RMS(Cart)= 0.00093485 RMS(Int)= 0.01955252 Iteration 93 RMS(Cart)= 0.00092336 RMS(Int)= 0.01946728 Iteration 94 RMS(Cart)= 0.00091211 RMS(Int)= 0.01938309 Iteration 95 RMS(Cart)= 0.00090108 RMS(Int)= 0.01929992 Iteration 96 RMS(Cart)= 0.00089027 RMS(Int)= 0.01921775 Iteration 97 RMS(Cart)= 0.00087968 RMS(Int)= 0.01913656 Iteration 98 RMS(Cart)= 0.00086928 RMS(Int)= 0.01905633 Iteration 99 RMS(Cart)= 0.00085910 RMS(Int)= 0.01897704 Iteration100 RMS(Cart)= 0.00084910 RMS(Int)= 0.01889867 New curvilinear step not converged. OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.53857229 RMS(Int)= 0.29646997 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.41607195 RMS(Int)= 0.21466570 OIter 1 Iteration 3 Try 1 RMS(Cart)= 0.27041923 RMS(Int)= 0.27467067 OIter 1 Iteration 4 Try 1 RMS(Cart)= 0.48782800 RMS(Int)= 0.21633042 Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90317 0.02345 0.28199 0.00000 0.29992 5.20309 R2 5.68220 0.01512 0.14426 0.00000 0.20520 5.88740 R3 5.39508 0.01306 0.03473 0.00000 0.08634 5.48142 R4 5.51049 0.01477 0.14842 0.00000 0.17696 5.68745 R5 5.48740 0.01179 0.13083 0.00000 0.14819 5.63559 R6 3.38232 0.03754 0.01590 0.00000 0.38552 3.76784 R7 5.45079 0.00553 0.04505 0.00000 0.11521 5.56600 R8 5.42704 0.00666 0.02783 0.00000 0.05750 5.48455 R9 5.44008 0.00639 0.03733 0.00000 0.05871 5.49880 R10 2.91000 -0.00483 -0.00016 0.00000 0.36556 3.27555 R11 2.04138 0.00981 0.01655 0.00000 0.12462 2.16600 R12 2.04483 0.00956 0.01950 0.00000 0.08737 2.13220 R13 5.19616 0.01314 0.06190 0.00000 0.07741 5.27357 R14 5.21890 0.01240 0.06561 0.00000 0.08716 5.30606 R15 2.64569 -0.00584 -0.04838 0.00000 0.20937 2.85506 R16 2.34313 -0.00280 -0.02982 0.00000 0.19512 2.53825 R17 5.19736 0.01402 0.04088 0.00000 0.12375 5.32111 R18 5.23599 0.01136 0.04685 0.00000 0.05807 5.29405 R19 1.85487 0.00190 0.03480 0.00000 0.21601 2.07088 R20 5.24301 0.01161 0.04853 0.00000 0.06656 5.30958 R21 5.20119 0.01381 0.04387 0.00000 0.12521 5.32640 R22 5.38769 0.00618 0.02904 0.00000 0.04404 5.43173 R23 5.39967 0.00686 0.03739 0.00000 0.05329 5.45295 R24 5.33897 0.00850 0.04201 0.00000 0.08007 5.41904 R25 5.48889 0.00007 0.13132 0.00000 0.20420 5.69309 R26 5.48562 0.00216 0.13060 0.00000 0.21328 5.69890 R27 5.34318 0.01061 0.05966 0.00000 0.10045 5.44362 R28 5.32342 0.01917 0.07738 0.00000 0.14784 5.47126 R29 5.15927 0.00663 0.03028 0.00000 0.06264 5.22191 R30 5.33391 0.01829 0.07866 0.00000 0.14735 5.48125 R31 5.15330 0.00612 0.02820 0.00000 0.05344 5.20674 R32 5.28791 0.00217 0.02521 0.00000 0.04569 5.33360 R33 5.27712 0.00191 0.02209 0.00000 0.04409 5.32121 R34 5.30872 0.01924 0.07203 0.00000 0.15495 5.46367 R35 5.17712 0.00530 0.03224 0.00000 0.04309 5.22021 R36 5.30590 0.01840 0.07675 0.00000 0.14928 5.45518 R37 5.15362 0.00723 0.03252 0.00000 0.11461 5.26823 R38 5.30288 0.01824 0.07941 0.00000 0.15153 5.45440 R39 5.15151 0.00814 0.03584 0.00000 0.11096 5.26246 R40 5.30894 0.01930 0.07288 0.00000 0.15714 5.46608 R41 5.18011 0.00602 0.03531 0.00000 0.05155 5.23166 R42 5.30157 0.00075 0.02002 0.00000 0.08240 5.38397 R43 5.33503 -0.00028 0.04691 0.00000 0.16574 5.50077 R44 5.32147 -0.00101 0.03919 0.00000 0.17136 5.49283 R45 5.29011 0.00027 0.01836 0.00000 0.07827 5.36838 A1 2.93107 -0.00014 0.23049 0.00000 0.19563 3.12670 A2 1.65493 0.00003 -0.21960 0.00000 -0.21517 1.43975 A3 1.47645 0.00066 0.09791 0.00000 0.09895 1.57540 A4 1.39045 -0.00211 0.12294 0.00000 0.13175 1.52220 A5 1.69322 0.00009 -0.00869 0.00000 -0.00518 1.68804 A6 1.61196 -0.00060 -0.03651 0.00000 -0.03453 1.57743 A7 1.62650 0.00163 -0.01012 0.00000 -0.00572 1.62079 A8 2.01821 0.00020 0.01256 0.00000 0.01926 2.03747 A9 2.00525 0.00153 0.02625 0.00000 0.03175 2.03700 A10 2.23344 -0.00202 -0.02356 0.00000 -0.04116 2.19228 A11 2.38843 -0.02024 0.40824 0.00000 0.37837 2.76680 A12 1.79449 -0.00063 -0.01232 0.00000 -0.01487 1.77961 A13 1.86697 -0.00050 0.02655 0.00000 0.03173 1.89870 A14 1.85201 -0.00204 0.00631 0.00000 0.00965 1.86165 A15 1.96524 0.00087 -0.00692 0.00000 -0.00101 1.96423 A16 1.94269 0.00076 -0.00935 0.00000 -0.00542 1.93728 A17 2.02201 0.00103 -0.00201 0.00000 -0.01704 2.00497 A18 1.87260 0.02533 -0.03251 0.00000 -0.02697 1.84563 A19 1.91709 -0.00623 0.00551 0.00000 0.04305 1.96014 A20 1.94057 -0.00677 0.02543 0.00000 0.03996 1.98053 A21 1.92765 -0.00498 0.01457 0.00000 0.04042 1.96807 A22 1.88807 -0.00569 -0.01925 0.00000 0.01147 1.89954 A23 1.91732 -0.00121 0.00567 0.00000 -0.10489 1.81242 A24 2.12042 0.00186 0.00840 0.00000 0.01277 2.13319 A25 2.12650 0.00207 0.00651 0.00000 0.01191 2.13841 A26 2.00112 -0.00406 -0.01336 0.00000 -0.02297 1.97815 A27 2.05220 -0.02691 -0.03605 0.00000 -0.01579 2.03641 A28 2.14492 0.01438 0.04317 0.00000 0.03905 2.18396 A29 2.08607 0.01253 -0.00712 0.00000 -0.02325 2.06281 A30 2.05900 0.00174 0.00653 0.00000 0.01306 2.07206 A31 2.11202 0.00237 0.01187 0.00000 -0.00045 2.11157 A32 2.07170 -0.00423 -0.01583 0.00000 -0.01135 2.06034 A33 1.90948 0.00276 -0.00098 0.00000 0.06048 1.96996 A34 2.12297 0.00260 0.01768 0.00000 0.00554 2.12850 A35 2.06465 0.00192 0.00813 0.00000 0.01247 2.07712 A36 2.05445 -0.00477 -0.02336 0.00000 -0.01701 2.03745 A37 1.76687 -0.00058 -0.00224 0.00000 0.00039 1.76726 A38 1.76806 -0.00005 0.00467 0.00000 0.00614 1.77419 A39 2.07326 0.00274 0.01849 0.00000 0.00918 2.08244 A40 1.82124 -0.00024 0.00080 0.00000 -0.01320 1.80804 A41 1.69079 0.00063 0.01483 0.00000 0.02562 1.71641 A42 2.11065 0.00314 -0.01484 0.00000 -0.01498 2.09566 A43 1.69787 0.00009 0.01305 0.00000 0.02017 1.71804 A44 1.83392 -0.00155 -0.01526 0.00000 -0.02880 1.80512 A45 2.10568 0.00318 -0.01667 0.00000 -0.01619 2.08948 A46 1.45111 -0.00012 -0.00760 0.00000 -0.01085 1.44027 A47 1.82622 -0.00539 -0.01799 0.00000 -0.02693 1.79928 A48 1.73555 -0.00600 -0.01048 0.00000 -0.00862 1.72693 A49 1.49684 -0.00015 -0.00023 0.00000 -0.00162 1.49523 A50 1.81427 -0.00509 -0.01399 0.00000 -0.02350 1.79076 A51 1.73274 -0.00599 -0.01361 0.00000 -0.01177 1.72097 A52 2.01015 -0.00169 -0.01288 0.00000 -0.00894 2.00121 A53 2.17389 0.00218 0.01539 0.00000 0.00272 2.17661 A54 2.06803 -0.00079 -0.00496 0.00000 0.00215 2.07018 A55 2.06773 -0.00207 -0.00642 0.00000 -0.00102 2.06671 A56 2.13470 0.00261 0.01510 0.00000 0.00173 2.13643 A57 2.04744 -0.00075 -0.01057 0.00000 -0.00413 2.04330 A58 1.45981 -0.00002 0.00156 0.00000 0.00011 1.45992 A59 1.82314 -0.00535 -0.01587 0.00000 -0.01517 1.80798 A60 1.68539 -0.00675 -0.02030 0.00000 -0.01119 1.67420 A61 1.48033 -0.00081 -0.00949 0.00000 -0.00579 1.47454 A62 1.83114 -0.00550 -0.01590 0.00000 -0.00868 1.82246 A63 1.65710 -0.00565 -0.01478 0.00000 -0.01498 1.64212 A64 1.48921 0.00006 -0.00371 0.00000 0.00237 1.49159 A65 1.83831 -0.00602 -0.02132 0.00000 -0.01269 1.82562 A66 1.65235 -0.00541 -0.00952 0.00000 -0.00912 1.64323 A67 1.46129 0.00055 0.00531 0.00000 0.00429 1.46557 A68 1.81516 -0.00565 -0.01988 0.00000 -0.01603 1.79913 A69 1.68998 -0.00643 -0.01483 0.00000 -0.00429 1.68569 A70 2.03386 -0.00182 0.01039 0.00000 0.00970 2.04357 A71 2.06987 0.00242 -0.00559 0.00000 -0.00767 2.06221 A72 2.14679 -0.00086 -0.00691 0.00000 -0.00367 2.14312 A73 2.03544 -0.00199 -0.00862 0.00000 -0.00682 2.02862 A74 2.21030 0.00031 0.08579 0.00000 0.08365 2.29395 A75 2.00146 0.00156 -0.07948 0.00000 -0.07611 1.92536 A76 2.03416 -0.00233 -0.00773 0.00000 -0.00605 2.02811 A77 2.20990 0.00065 0.08641 0.00000 0.08633 2.29622 A78 1.99961 0.00153 -0.08200 0.00000 -0.08032 1.91930 A79 2.02864 -0.00232 0.00807 0.00000 0.00642 2.03506 A80 2.05765 0.00290 -0.00158 0.00000 -0.00262 2.05503 A81 2.16787 -0.00097 -0.00966 0.00000 -0.00653 2.16134 A82 2.25870 0.01099 0.03534 0.00000 0.03551 2.29422 A83 2.24392 0.01093 0.03411 0.00000 0.03328 2.27720 A84 1.39666 0.00330 0.02317 0.00000 0.02800 1.42465 A85 1.36904 0.00369 0.02489 0.00000 0.02730 1.39633 A86 2.30463 0.01183 0.03555 0.00000 0.02313 2.32776 A87 1.44791 0.00297 0.00996 0.00000 -0.03328 1.41463 D1 0.42887 0.00052 0.04936 0.00000 2.55278 2.98165 D2 -2.90759 -0.00011 0.02425 0.00000 -0.00934 -2.91693 D3 -0.89437 0.00011 0.06466 0.00000 0.01860 -0.87577 D4 1.37796 -0.00164 -0.05345 0.00000 -0.06087 1.31709 D5 2.93944 -0.00146 -0.03947 0.00000 -2.57039 0.36906 D6 -1.27061 -0.00100 -0.04163 0.00000 -2.56519 2.44738 D7 0.89782 -0.00121 -0.02615 0.00000 -2.56161 -1.66379 D8 -0.00650 -0.00083 -0.00784 0.00000 -0.00836 -0.01486 D9 2.06663 -0.00036 -0.01000 0.00000 -0.00316 2.06347 D10 -2.04812 -0.00058 0.00548 0.00000 0.00042 -2.04770 D11 -2.03439 -0.00094 -0.01339 0.00000 -0.02232 -2.05671 D12 0.03875 -0.00047 -0.01555 0.00000 -0.01713 0.02162 D13 2.20718 -0.00069 -0.00007 0.00000 -0.01355 2.19364 D14 2.01057 0.00100 0.01604 0.00000 0.02231 2.03288 D15 -2.19949 0.00147 0.01387 0.00000 0.02751 -2.17198 D16 -0.03105 0.00125 0.02936 0.00000 0.03109 0.00004 D17 -2.00440 0.00211 -0.01304 0.00000 -0.01753 -2.02194 D18 2.13707 -0.00062 -0.03391 0.00000 -0.02990 2.10716 D19 1.09641 0.00196 0.02052 0.00000 0.01762 1.11403 D20 -1.04531 -0.00078 -0.00035 0.00000 0.00525 -1.04006 D21 2.77243 0.00136 -0.02240 0.00000 -0.02073 2.75169 D22 0.63071 -0.00138 -0.04328 0.00000 -0.03310 0.59761 D23 -0.59361 -0.00019 0.03106 0.00000 0.02099 -0.57262 D24 -2.73532 -0.00292 0.01018 0.00000 0.00862 -2.72670 D25 -2.28462 0.00128 0.23274 0.00000 0.22147 -2.06315 D26 1.82703 -0.00228 0.24273 0.00000 0.23202 2.05905 D27 1.06116 0.00143 0.00742 0.00000 0.00751 1.06867 D28 -1.11037 -0.00213 0.01741 0.00000 0.01806 -1.09231 D29 -0.66560 0.00161 0.03329 0.00000 0.02874 -0.63686 D30 -2.83713 -0.00196 0.04328 0.00000 0.03929 -2.79784 D31 2.73496 0.00279 -0.03870 0.00000 -0.02923 2.70573 D32 0.56343 -0.00077 -0.02871 0.00000 -0.01868 0.54474 D33 -1.86605 0.00103 -0.23906 0.00000 -0.21968 -2.08573 D34 2.24395 -0.00194 -0.22114 0.00000 -0.20043 2.04352 D35 1.10458 0.00117 -0.03156 0.00000 -0.03387 1.07071 D36 -1.06861 -0.00181 -0.01364 0.00000 -0.01462 -1.08323 D37 2.83678 0.00225 -0.04234 0.00000 -0.03835 2.79844 D38 0.66360 -0.00072 -0.02441 0.00000 -0.01910 0.64450 D39 -0.56215 0.00092 0.02727 0.00000 0.01806 -0.54410 D40 -2.73534 -0.00206 0.04519 0.00000 0.03730 -2.69804 D41 3.10611 -0.00121 -0.03039 0.00000 -0.01829 3.08782 D42 -1.08119 0.00438 -0.02909 0.00000 0.03923 -1.04196 D43 1.04478 -0.00588 -0.00194 0.00000 -0.03775 1.00703 D44 1.45292 0.00006 0.01131 0.00000 0.01294 1.46586 D45 -1.39184 0.00125 0.00720 0.00000 0.00947 -1.38238 D46 -0.55013 0.00061 -0.00976 0.00000 -0.01532 -0.56545 D47 2.88830 0.00181 -0.01387 0.00000 -0.01879 2.86950 D48 -2.85425 -0.00231 0.00812 0.00000 0.01413 -2.84011 D49 0.58418 -0.00111 0.00401 0.00000 0.01066 0.59484 D50 1.41981 -0.00143 0.01858 0.00000 0.01539 1.43520 D51 -1.41607 -0.00020 0.01215 0.00000 0.01264 -1.40342 D52 -2.90468 -0.00203 0.01577 0.00000 0.01544 -2.88924 D53 0.54262 -0.00080 0.00933 0.00000 0.01270 0.55532 D54 -0.64059 0.00089 -0.00676 0.00000 -0.00896 -0.64955 D55 2.80672 0.00212 -0.01319 0.00000 -0.01171 2.79501 D56 1.40523 -0.00078 -0.02288 0.00000 -0.02576 1.37947 D57 -1.42522 0.00096 -0.02750 0.00000 -0.02654 -1.45176 D58 -0.53438 0.00068 -0.00752 0.00000 -0.01097 -0.54535 D59 2.91836 0.00243 -0.01214 0.00000 -0.01175 2.90661 D60 -2.80929 -0.00225 0.01363 0.00000 0.01083 -2.79847 D61 0.64344 -0.00051 0.00901 0.00000 0.01004 0.65349 D62 2.61051 0.00090 -0.00647 0.00000 0.04053 2.65103 D63 -0.53270 -0.00079 -0.00785 0.00000 0.04393 -0.48877 D64 0.52136 -0.00409 -0.00191 0.00000 -0.01871 0.50265 D65 -2.62184 -0.00578 -0.00329 0.00000 -0.01531 -2.63715 D66 -1.57757 0.00392 -0.00570 0.00000 0.07894 -1.49862 D67 1.56242 0.00222 -0.00708 0.00000 0.08235 1.64476 D68 -1.07325 0.00086 0.00109 0.00000 -0.00145 -1.07470 D69 0.63733 -0.00493 -0.01030 0.00000 -0.01037 0.62696 D70 1.79141 0.00065 0.00786 0.00000 0.00671 1.79812 D71 -2.78119 -0.00514 -0.00353 0.00000 -0.00221 -2.78341 D72 1.02508 -0.00054 -0.00243 0.00000 -0.00159 1.02348 D73 -0.69445 0.00548 0.01118 0.00000 0.00990 -0.68456 D74 -1.83852 -0.00028 -0.00955 0.00000 -0.00990 -1.84842 D75 2.72514 0.00574 0.00406 0.00000 0.00159 2.72673 D76 2.65583 0.00700 0.03233 0.00000 0.05151 2.70734 D77 -0.48421 0.00863 0.03365 0.00000 0.04830 -0.43592 D78 -1.01724 0.00071 0.00653 0.00000 0.00959 -1.00765 D79 0.64376 -0.00582 -0.01277 0.00000 -0.00059 0.64317 D80 1.82586 0.00067 0.01780 0.00000 0.01404 1.83990 D81 -2.79633 -0.00586 -0.00150 0.00000 0.00387 -2.79246 D82 1.00588 -0.00011 -0.00546 0.00000 -0.00830 0.99759 D83 -0.63036 0.00557 0.01136 0.00000 0.00804 -0.62232 D84 -1.82782 0.00010 -0.01593 0.00000 -0.01519 -1.84301 D85 2.81911 0.00577 0.00089 0.00000 0.00115 2.82027 D86 -1.01684 0.00017 -0.00042 0.00000 0.00252 -1.01432 D87 0.61633 -0.00503 -0.01005 0.00000 -0.00549 0.61084 D88 1.81534 -0.00043 0.00967 0.00000 0.00822 1.82356 D89 -2.83467 -0.00564 0.00005 0.00000 0.00021 -2.83446 D90 1.02253 -0.00074 -0.00146 0.00000 -0.00280 1.01973 D91 -0.64428 0.00529 0.01087 0.00000 -0.00073 -0.64501 D92 -1.82021 -0.00033 -0.01321 0.00000 -0.00727 -1.82748 D93 2.79617 0.00569 -0.00088 0.00000 -0.00520 2.79097 D94 -1.65035 -0.00122 -0.02778 0.00000 -0.02316 -1.67351 D95 1.22069 -0.00266 -0.03952 0.00000 -0.03974 1.18095 D96 0.26432 -0.00054 -0.01615 0.00000 -0.01163 0.25269 D97 3.13537 -0.00198 -0.02789 0.00000 -0.02822 3.10715 D98 1.62341 0.00153 0.02664 0.00000 0.02243 1.64584 D99 -1.23617 0.00259 0.03635 0.00000 0.03694 -1.19923 D100 -0.29060 0.00115 0.01892 0.00000 0.01405 -0.27656 D101 3.13301 0.00221 0.02863 0.00000 0.02855 -3.12162 D102 -1.65926 -0.00177 -0.01828 0.00000 -0.02063 -1.67988 D103 1.21894 -0.00296 -0.02770 0.00000 -0.02754 1.19140 D104 0.21345 0.00027 -0.00584 0.00000 -0.00469 0.20876 D105 3.09165 -0.00091 -0.01526 0.00000 -0.01160 3.08004 D106 1.73764 0.00137 0.00983 0.00000 -0.00152 1.73612 D107 -1.10215 0.00161 0.03363 0.00000 0.01049 -1.09167 D108 -0.20494 0.00009 0.00385 0.00000 0.00262 -0.20231 D109 -3.04472 0.00033 0.02766 0.00000 0.01463 -3.03010 D110 -1.72786 -0.00060 0.00304 0.00000 0.01599 -1.71187 D111 1.09748 -0.00096 -0.02535 0.00000 -0.00088 1.09660 D112 0.23325 -0.00122 -0.01295 0.00000 -0.01148 0.22177 D113 3.05859 -0.00158 -0.04134 0.00000 -0.02834 3.03025 D114 1.63668 0.00128 0.00974 0.00000 0.00929 1.64597 D115 -1.25949 0.00307 0.02455 0.00000 0.02135 -1.23814 D116 -0.25158 0.00075 0.01242 0.00000 0.01162 -0.23996 D117 3.13544 0.00254 0.02724 0.00000 0.02368 -3.12407 D118 -0.40074 -0.00298 -0.01897 0.00000 -0.02033 -0.42108 D119 2.47295 -0.00343 -0.02416 0.00000 -0.03314 2.43980 D120 -2.21181 0.00202 -0.00037 0.00000 0.00776 -2.20406 D121 0.66187 0.00157 -0.00556 0.00000 -0.00505 0.65682 D122 -0.90077 0.00197 0.01344 0.00000 0.01587 -0.88490 D123 0.58825 -0.00043 0.00010 0.00000 -0.00119 0.58706 D124 0.42344 0.00230 0.01343 0.00000 0.01413 0.43757 D125 -2.46502 0.00314 0.02108 0.00000 0.02940 -2.43562 D126 2.22923 -0.00266 -0.00033 0.00000 -0.00943 2.21980 D127 -0.65923 -0.00183 0.00732 0.00000 0.00584 -0.65339 D128 0.93178 -0.00185 -0.00826 0.00000 -0.01031 0.92147 D129 -0.60245 0.00054 -0.00239 0.00000 -0.00245 -0.60490 D130 -1.45905 0.00323 0.00880 0.00000 0.01197 -1.44708 D131 1.40374 0.00165 -0.00426 0.00000 -0.00678 1.39696 D132 1.45110 -0.00262 -0.00345 0.00000 -0.00484 1.44626 D133 -1.41157 -0.00136 0.00558 0.00000 0.00902 -1.40254 D134 -0.42380 -0.00223 -0.00481 0.00000 0.00107 -0.42273 D135 2.45221 -0.00257 0.00068 0.00000 0.01730 2.46951 D136 -2.23702 0.00260 0.00937 0.00000 0.01539 -2.22163 D137 0.63899 0.00225 0.01486 0.00000 0.03162 0.67061 D138 -0.88713 0.00227 0.01006 0.00000 0.00159 -0.88554 D139 0.59811 0.00007 0.00489 0.00000 -0.00233 0.59578 D140 0.40337 0.00223 0.00768 0.00000 0.00855 0.41192 D141 -2.46215 0.00295 0.01717 0.00000 0.01633 -2.44581 D142 2.22849 -0.00295 -0.00804 0.00000 0.00063 2.22912 D143 -0.63703 -0.00224 0.00145 0.00000 0.00841 -0.62862 D144 0.89857 -0.00234 -0.01403 0.00000 -0.00762 0.89095 D145 -0.60137 0.00035 0.00097 0.00000 0.00274 -0.59863 D146 -0.38867 -0.00302 -0.01374 0.00000 -0.01399 -0.40267 D147 2.49024 -0.00435 -0.02816 0.00000 -0.02608 2.46416 D148 -2.22189 0.00269 0.00737 0.00000 -0.00196 -2.22385 D149 0.65703 0.00136 -0.00705 0.00000 -0.01405 0.64298 D150 -0.89891 0.00185 0.01083 0.00000 0.00338 -0.89553 D151 0.60946 0.00007 0.00284 0.00000 0.00268 0.61214 D152 0.42453 0.00323 0.01434 0.00000 0.00830 0.43284 D153 -2.43901 0.00360 0.01136 0.00000 -0.00640 -2.44541 D154 2.22943 -0.00189 -0.00397 0.00000 -0.00712 2.22231 D155 -0.63412 -0.00151 -0.00696 0.00000 -0.02183 -0.65594 D156 0.88504 -0.00204 -0.00986 0.00000 -0.00071 0.88434 D157 -0.60208 -0.00050 -0.00962 0.00000 -0.00257 -0.60464 D158 -1.38798 0.00287 0.00662 0.00000 -0.00592 -1.39391 D159 1.47215 0.00150 -0.00076 0.00000 -0.01118 1.46097 D160 1.34286 -0.00112 -0.09204 0.00000 -0.08336 1.25950 D161 -1.50197 -0.00036 -0.07887 0.00000 -0.08040 -1.58237 D162 -1.33637 0.00049 0.08544 0.00000 0.07387 -1.26250 D163 1.49432 -0.00046 0.06869 0.00000 0.06730 1.56163 D164 1.39200 -0.00269 -0.00275 0.00000 0.01045 1.40244 D165 -1.48290 -0.00060 0.01065 0.00000 0.02142 -1.46148 Item Value Threshold Converged? Maximum Force 0.037542 0.000450 NO RMS Force 0.006108 0.000300 NO Maximum Displacement 3.491321 0.001800 NO RMS Displacement 0.538572 0.001200 NO Predicted change in Energy=-1.325875D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.335855 0.109383 1.536536 2 16 0 0.058054 0.102091 -1.202761 3 52 0 0.692511 0.099197 4.631514 4 6 0 -0.833030 0.276907 -2.977830 5 48 0 3.622589 -0.017110 4.908113 6 6 0 0.412091 0.021712 -4.156409 7 48 0 -0.430518 2.548525 5.709903 8 8 0 -0.020792 -0.543645 -5.488925 9 48 0 -0.544740 -2.347575 5.606025 10 8 0 1.716318 0.284857 -3.972309 11 52 0 3.157896 0.038996 0.869559 12 52 0 -0.955722 2.824341 1.674213 13 1 0 -1.711879 -0.449196 -3.096858 14 52 0 -1.105348 -2.501466 1.544017 15 1 0 -1.295694 1.291403 -3.150538 16 52 0 5.219463 2.268882 4.798608 17 1 0 0.666191 -0.287890 -6.303513 18 52 0 5.073360 -2.402739 4.611396 19 48 0 3.926240 -2.511526 1.949536 20 48 0 4.114797 2.452607 2.128679 21 52 0 -3.208263 2.684026 6.150997 22 52 0 1.010591 4.949857 5.637985 23 52 0 0.749209 -4.836119 5.440817 24 52 0 -3.329520 -2.392564 6.039085 25 48 0 1.094719 4.490369 2.789274 26 48 0 -3.361760 2.080483 3.327615 27 48 0 -3.469343 -1.697070 3.234903 28 48 0 0.845719 -4.339422 2.599169 29 48 0 3.660001 4.181847 6.041415 30 48 0 3.443298 -4.254279 5.838714 31 52 0 3.405823 5.017817 1.208822 32 52 0 3.061664 -5.005917 0.951244 33 48 0 -3.852000 0.142539 7.021279 34 52 0 -5.572781 0.261680 2.801727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.753357 0.000000 3 Te 3.115477 5.868672 0.000000 4 C 4.666247 1.993855 7.762794 0.000000 5 Cd 4.710219 7.075515 2.945402 9.062400 0.000000 6 C 5.694130 2.975876 8.792737 1.733349 9.616359 7 Cd 4.894255 7.349060 2.902297 8.988825 4.863438 8 O 7.064754 4.335249 10.165891 2.763807 11.029500 9 Cd 4.834545 7.261115 2.909837 8.980734 4.825431 10 O 5.681887 3.233208 8.666511 2.736462 9.087736 11 Te 2.900643 3.729278 4.498227 5.548557 4.065588 12 Te 3.009671 4.088443 4.346115 5.305278 6.284337 13 H 5.096427 2.650317 8.112310 1.146198 9.629269 14 Te 2.982223 3.959395 4.419093 5.314190 6.312096 15 H 5.101743 2.653475 8.120016 1.128312 9.531190 16 Te 6.257330 8.206800 5.022823 10.053538 2.790656 17 H 7.857055 5.151658 10.941908 3.691453 11.598025 18 Te 6.181382 8.076627 5.044990 9.983101 2.807847 19 Cd 4.464370 5.633013 4.946299 7.396279 3.881687 20 Cd 4.485726 5.751573 4.849202 7.435798 3.750603 21 Te 6.362610 8.450620 4.919980 9.735062 7.449928 22 Te 6.380231 8.438245 4.964179 9.973348 5.659153 23 Te 6.314449 8.306669 5.001553 9.975978 5.635862 24 Te 6.321998 8.375160 4.936281 9.729507 7.433284 25 Cd 4.619336 6.022293 4.778914 7.397903 5.585425 26 Cd 4.556923 6.011112 4.697101 7.028940 7.461836 27 Cd 4.541724 5.947468 4.743220 7.031699 7.477794 28 Cd 4.602284 5.899333 4.884183 7.431797 5.632461 29 Cd 6.923066 9.060713 5.240405 10.806603 4.349369 30 Cd 6.870698 8.945402 5.289321 10.795836 4.341862 31 Te 5.798691 6.417761 6.577971 7.613944 6.251579 32 Te 5.825710 6.305011 6.724541 7.649477 6.392155 33 Cd 6.900843 9.106317 5.134729 10.445785 7.769199 34 Te 6.044492 6.911418 6.529044 7.474541 9.437660 6 7 8 9 10 6 C 0.000000 7 Cd 10.219535 0.000000 8 O 1.510832 11.625108 0.000000 9 Cd 10.091291 4.898534 11.252848 0.000000 10 O 1.343186 10.172430 2.450325 10.187568 0.000000 11 Te 5.727137 6.527127 7.132590 6.468334 5.057892 12 Te 6.612246 4.079058 7.970443 6.509744 6.743291 13 H 2.419845 9.390808 2.930986 8.983665 3.613556 14 Te 6.415910 6.581217 7.380488 4.103397 6.793765 15 H 2.353810 8.990902 3.234320 9.512281 3.280344 16 Te 10.409272 5.729830 11.882926 7.428973 9.650770 17 H 2.184142 12.392344 1.095861 12.146841 2.620176 18 Te 10.221536 7.484278 11.463992 5.705733 9.600671 19 Cd 7.486594 7.663277 8.647677 5.778101 6.911711 20 Cd 7.689058 5.787422 9.171069 7.539560 6.904628 21 Te 11.244443 2.815811 12.492622 5.719121 11.510379 22 Te 10.980664 2.801493 12.451925 7.461407 10.705981 23 Te 10.761920 7.483124 11.767646 2.809707 10.759490 24 Te 11.125488 5.738200 12.135122 2.818610 11.526364 25 Cd 8.287182 3.824550 9.752653 7.574919 7.986972 26 Cd 8.630822 3.806119 9.786699 5.721402 9.071936 27 Cd 8.523569 5.777990 9.451353 3.820822 9.097418 28 Cd 8.052661 7.664807 8.976415 3.865490 8.082463 29 Cd 11.482650 4.417011 12.993354 7.778352 10.919665 30 Cd 11.286044 7.829508 12.413063 4.426524 10.947254 31 Te 7.918914 6.408950 9.355819 9.444117 7.217994 32 Te 7.641034 9.586958 8.419572 6.460643 7.351436 33 Cd 11.964021 4.383494 13.101687 4.375110 12.324180 34 Te 9.181064 6.334827 10.010396 6.320878 9.950833 11 12 13 14 15 11 Te 0.000000 12 Te 5.032640 0.000000 13 H 6.299643 5.835318 0.000000 14 Te 5.008402 5.329499 5.110521 0.000000 15 H 6.128961 5.073825 1.790468 6.038289 0.000000 16 Te 4.965872 6.942859 10.852182 8.564568 10.324324 17 H 7.600553 8.715543 3.995481 8.343980 4.035394 18 Te 4.861319 8.502896 10.453372 6.898913 10.698559 19 Cd 2.874346 7.237460 7.842684 5.047913 8.230529 20 Cd 2.885578 5.104399 8.347266 7.220428 7.648002 21 Te 8.684339 5.013504 9.878212 7.248161 9.597702 22 Te 7.173936 4.908737 10.623517 8.761278 9.794967 23 Te 7.103867 8.704984 9.909286 4.906632 10.748932 24 Te 8.644250 7.204382 9.479394 5.016417 10.107286 25 Cd 5.268465 2.867634 8.180639 7.434832 7.157432 26 Cd 7.260552 3.012653 7.098960 5.409886 6.845271 27 Cd 7.247695 5.403443 6.688578 3.015729 7.377641 28 Cd 5.244832 7.444477 7.356622 2.880640 8.327723 29 Cd 6.645556 6.497706 11.567700 9.359584 10.835386 30 Cd 6.573140 9.316722 10.995406 6.496688 11.576670 31 Te 4.996521 4.904182 8.638170 8.775114 7.415823 32 Te 5.046492 8.830346 7.741935 4.897718 8.687199 33 Cd 9.327005 6.646172 10.358908 6.673475 10.550851 34 Te 8.944696 5.399607 7.085564 5.401368 7.401572 16 17 18 19 20 16 Te 0.000000 17 H 12.268923 0.000000 18 Te 4.677654 11.959556 0.000000 19 Cd 5.713313 9.147967 2.900555 0.000000 20 Cd 2.895266 9.513415 5.536887 4.970942 0.000000 21 Te 8.545634 13.377537 9.840266 9.774823 8.358217 22 Te 5.060315 13.044232 8.462899 8.819178 5.309198 23 Te 8.418828 12.594546 5.030662 5.261778 8.684640 24 Te 9.815956 13.142872 8.523309 8.329743 9.704886 25 Cd 5.097641 10.280767 8.164843 7.599290 3.702665 26 Cd 8.708427 10.704774 9.638393 8.723565 7.581215 27 Cd 9.678291 10.491416 8.681618 7.550507 8.715660 28 Cd 8.224163 9.782888 5.066829 3.640445 7.552476 29 Cd 2.763318 13.466206 6.884716 7.849560 4.301931 30 Cd 6.840192 13.072040 2.755288 4.289070 7.693997 31 Te 4.871602 9.596420 8.332038 7.583568 2.815863 32 Te 8.507703 8.979397 4.921398 2.822421 7.623976 33 Cd 9.578782 14.076556 9.588955 9.657518 9.630359 34 Te 11.157461 11.051344 11.122696 9.932185 9.955015 21 22 23 24 25 21 Te 0.000000 22 Te 4.816213 0.000000 23 Te 8.527515 9.791452 0.000000 24 Te 5.079271 8.538654 4.792172 0.000000 25 Cd 5.751497 2.886756 9.702239 8.803973 0.000000 26 Cd 2.891248 5.717392 8.318959 5.230799 5.094857 27 Cd 5.269323 8.368169 5.702269 2.892525 7.701536 28 Cd 8.853195 9.775086 2.886345 5.749426 8.835347 29 Cd 7.030542 2.787825 9.495112 9.595639 4.153586 30 Cd 9.616697 9.522315 2.784776 7.026891 9.554255 31 Te 8.580082 5.035796 11.048414 11.118005 2.849075 32 Te 11.201992 11.193296 5.052974 8.576886 9.870495 33 Cd 2.762416 6.976289 6.961037 2.768473 7.828380 34 Te 4.761966 8.565289 8.539316 4.749497 7.895412 26 27 28 29 30 26 Cd 0.000000 27 Cd 3.780221 0.000000 28 Cd 7.710298 5.099603 0.000000 29 Cd 7.815726 9.657418 9.611518 0.000000 30 Cd 9.630350 7.816890 4.153230 8.441343 0.000000 31 Te 7.675766 9.821538 9.800261 4.910948 10.363835 32 Te 9.855180 7.669265 2.840825 10.520591 4.959633 33 Cd 4.199895 4.226965 7.855674 8.585238 8.599527 34 Te 2.910880 2.906681 7.899893 10.540757 10.531233 31 32 33 34 31 Te 0.000000 32 Te 10.032947 0.000000 33 Cd 10.499000 10.542802 0.000000 34 Te 10.284625 10.282291 4.558498 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.162430 -0.039675 2.038300 2 16 0 -0.547318 -0.113341 4.763628 3 52 0 0.227738 0.036119 -1.051719 4 6 0 -0.083961 -0.160363 6.702326 5 48 0 -2.496360 0.637764 -1.996549 6 6 0 -1.595525 -0.103710 7.548768 7 48 0 2.120887 2.137171 -1.703563 8 8 0 -1.635328 -0.757003 8.910473 9 48 0 1.043174 -2.638918 -1.855706 10 8 0 -2.719039 0.469474 7.086900 11 52 0 -2.995987 0.580553 2.037817 12 52 0 1.731061 2.278278 2.354372 13 1 0 0.544177 -1.078818 6.977375 14 52 0 0.578633 -2.923167 2.211390 15 1 0 0.551988 0.710746 7.033724 16 52 0 -3.485195 3.244213 -2.124571 17 1 0 -2.413981 -0.341092 9.559802 18 52 0 -4.499256 -1.321914 -2.175640 19 48 0 -4.070627 -1.706043 0.667236 20 48 0 -3.029123 3.154121 0.733129 21 52 0 4.874946 1.590987 -1.489954 22 52 0 1.315061 4.817475 -1.825953 23 52 0 -0.805352 -4.736704 -2.132653 24 52 0 3.759177 -3.361854 -1.642975 25 48 0 0.456066 4.393576 0.897243 26 48 0 4.211725 0.969423 1.254697 27 48 0 3.395602 -2.720275 1.153968 28 48 0 -1.447633 -4.230270 0.635377 29 48 0 -1.269165 4.718592 -2.867092 30 48 0 -3.112929 -3.515592 -3.101646 31 52 0 -1.969256 5.469372 1.935367 32 52 0 -4.082249 -4.335546 1.692731 33 48 0 5.083986 -1.031121 -2.333632 34 52 0 5.740571 -1.333446 2.167190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0111664 0.0110410 0.0084070 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3217.4184028871 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. Warning! Te atom 22 may be hypervalent but has no d functions. Warning! Te atom 23 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 11969 LenP2D= 29033. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7570 S= 0.5035 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -968.932492270 A.U. after 39 cycles Convg = 0.6295D-08 -V/T = 2.2261 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7531, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 11969 LenP2D= 29033. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.004717114 0.004139508 0.007913371 2 16 -0.016361784 -0.004623232 -0.042064143 3 52 0.006374086 -0.002381470 0.015316679 4 6 0.018425091 -0.011094821 -0.031191306 5 48 -0.012462825 -0.001123435 0.000509451 6 6 0.069712187 0.009160002 -0.003338521 7 48 0.002371061 -0.007700307 -0.001701879 8 8 0.033395095 0.038830912 0.005418239 9 48 0.003417577 0.008223771 -0.000806720 10 8 -0.118765703 -0.018359938 -0.012548573 11 52 0.007827067 0.000945106 0.000229945 12 52 -0.012091226 -0.002688357 0.006101999 13 1 0.030008060 0.009029191 0.005253841 14 52 -0.011474979 0.004147285 0.002751479 15 1 0.017858593 -0.012756489 0.005946748 16 52 0.017689107 0.002185154 0.011558496 17 1 -0.034470296 -0.015877612 0.059753016 18 52 0.016744435 -0.002502076 0.010429686 19 48 -0.005621460 -0.006799782 -0.011835649 20 48 -0.005875216 0.007588878 -0.012365001 21 52 -0.004775649 0.012397385 0.015675535 22 52 0.000634647 0.013809741 0.014656623 23 52 -0.001572932 -0.013506695 0.013275720 24 52 -0.004584153 -0.012869043 0.014573231 25 48 0.007407091 0.000588587 -0.014707150 26 48 -0.003467944 -0.007283871 -0.017224804 27 48 -0.004761209 0.009758968 -0.015848382 28 48 0.007849639 -0.001747051 -0.014443804 29 48 -0.005948000 -0.002260014 -0.008478446 30 48 -0.005360741 0.002741799 -0.007780603 31 52 -0.002502089 -0.001843869 0.006189485 32 52 -0.002058857 0.002710408 0.006725760 33 48 0.001606700 0.000024878 -0.011003516 34 52 0.015551740 -0.000863512 0.003059195 ------------------------------------------------------------------- Cartesian Forces: Max 0.118765703 RMS 0.019351856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.120635703 RMS 0.011102780 Search for a local minimum. Step number 4 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.70365. Iteration 1 RMS(Cart)= 0.02792914 RMS(Int)= 0.20994464 Iteration 2 RMS(Cart)= 0.01967577 RMS(Int)= 0.20326443 Iteration 3 RMS(Cart)= 0.01004115 RMS(Int)= 0.16693294 Iteration 4 RMS(Cart)= 0.29843346 RMS(Int)= 0.16180139 Iteration 5 RMS(Cart)= 0.04366721 RMS(Int)= 0.13684564 Iteration 6 RMS(Cart)= 0.02212345 RMS(Int)= 0.11485691 Iteration 7 RMS(Cart)= 0.02307245 RMS(Int)= 0.09247025 Iteration 8 RMS(Cart)= 0.02353977 RMS(Int)= 0.06999310 Iteration 9 RMS(Cart)= 0.02353829 RMS(Int)= 0.04779753 Iteration 10 RMS(Cart)= 0.02300698 RMS(Int)= 0.02674934 Iteration 11 RMS(Cart)= 0.02243301 RMS(Int)= 0.01148078 Iteration 12 RMS(Cart)= 0.01195460 RMS(Int)= 0.01103012 Iteration 13 RMS(Cart)= 0.00231039 RMS(Int)= 0.01102404 Iteration 14 RMS(Cart)= 0.00006184 RMS(Int)= 0.01102400 Iteration 15 RMS(Cart)= 0.00001650 RMS(Int)= 0.01102400 Iteration 16 RMS(Cart)= 0.00000048 RMS(Int)= 0.01102400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.20309 0.01274 -0.21104 0.00000 -0.21104 4.99205 R2 5.88740 0.00739 -0.14439 0.00000 -0.14455 5.74285 R3 5.48142 0.00804 -0.06075 0.00000 -0.05198 5.42944 R4 5.68745 0.00348 -0.12452 0.00000 -0.13506 5.55239 R5 5.63559 0.00088 -0.10427 0.00000 -0.10132 5.53427 R6 3.76784 -0.03340 -0.27127 0.00000 -0.27127 3.49657 R7 5.56600 -0.00062 -0.08107 0.00000 -0.08882 5.47719 R8 5.48455 0.00270 -0.04046 0.00000 -0.03109 5.45346 R9 5.49880 0.00229 -0.04131 0.00000 -0.04394 5.45486 R10 3.27555 -0.07154 -0.25722 0.00000 -0.25722 3.01833 R11 2.16600 -0.02928 -0.08769 0.00000 -0.08769 2.07831 R12 2.13220 -0.01970 -0.06148 0.00000 -0.06148 2.07072 R13 5.27357 0.00819 -0.05447 0.00000 -0.05334 5.22023 R14 5.30606 0.00681 -0.06133 0.00000 -0.06663 5.23943 R15 2.85506 -0.06576 -0.14733 0.00000 -0.14733 2.70773 R16 2.53825 -0.12064 -0.13730 0.00000 -0.13730 2.40095 R17 5.32111 0.00548 -0.08708 0.00000 -0.08300 5.23811 R18 5.29405 0.00670 -0.04086 0.00000 -0.04026 5.25380 R19 2.07088 -0.06973 -0.15199 0.00000 -0.15199 1.91888 R20 5.30958 0.00636 -0.04684 0.00000 -0.05049 5.25909 R21 5.32640 0.00507 -0.08810 0.00000 -0.08540 5.24100 R22 5.43173 0.00334 -0.03099 0.00000 -0.02940 5.40233 R23 5.45295 0.00315 -0.03750 0.00000 -0.03831 5.41464 R24 5.41904 0.00461 -0.05634 0.00000 -0.05568 5.36337 R25 5.69309 -0.00793 -0.14368 0.00000 -0.14432 5.54877 R26 5.69890 -0.00616 -0.15008 0.00000 -0.15070 5.54820 R27 5.44362 0.00530 -0.07068 0.00000 -0.07046 5.37317 R28 5.47126 0.01132 -0.10403 0.00000 -0.09933 5.37193 R29 5.22191 0.00183 -0.04408 0.00000 -0.04459 5.17733 R30 5.48125 0.01047 -0.10368 0.00000 -0.10875 5.37250 R31 5.20674 0.00205 -0.03760 0.00000 -0.03486 5.17188 R32 5.33360 -0.00215 -0.03215 0.00000 -0.03292 5.30068 R33 5.32121 -0.00216 -0.03102 0.00000 -0.02971 5.29150 R34 5.46367 0.01105 -0.10903 0.00000 -0.10620 5.35746 R35 5.22021 0.00209 -0.03032 0.00000 -0.03213 5.18807 R36 5.45518 0.01069 -0.10504 0.00000 -0.10703 5.34815 R37 5.26823 -0.00079 -0.08064 0.00000 -0.08140 5.18682 R38 5.45440 0.01034 -0.10662 0.00000 -0.11391 5.34050 R39 5.26246 0.00001 -0.07807 0.00000 -0.07528 5.18718 R40 5.46608 0.01097 -0.11057 0.00000 -0.10372 5.36236 R41 5.23166 0.00202 -0.03627 0.00000 -0.03813 5.19352 R42 5.38397 -0.00405 -0.05798 0.00000 -0.05886 5.32511 R43 5.50077 -0.00897 -0.11662 0.00000 -0.11645 5.38432 R44 5.49283 -0.00974 -0.12057 0.00000 -0.11906 5.37377 R45 5.36838 -0.00423 -0.05507 0.00000 -0.05678 5.31160 A1 3.12670 -0.00070 -0.13766 0.00000 -0.10427 3.02244 A2 1.43975 0.00019 0.15141 0.00000 0.09436 1.53411 A3 1.57540 0.00002 -0.06963 0.00000 0.00263 1.57803 A4 1.52220 -0.00193 -0.09270 0.00000 -0.11759 1.40461 A5 1.68804 -0.00083 0.00365 0.00000 -0.01078 1.67725 A6 1.57743 0.00052 0.02429 0.00000 0.04188 1.61931 A7 1.62079 0.00200 0.00402 0.00000 -0.00099 1.61980 A8 2.03747 -0.00001 -0.01355 0.00000 -0.01180 2.02567 A9 2.03700 0.00145 -0.02234 0.00000 -0.03465 2.00235 A10 2.19228 -0.00182 0.02896 0.00000 0.03988 2.23216 A11 2.76680 -0.01472 -0.26624 0.00000 -0.26624 2.50056 A12 1.77961 0.00044 0.01047 0.00000 0.02306 1.80267 A13 1.89870 -0.00140 -0.02233 0.00000 -0.03834 1.86037 A14 1.86165 -0.00241 -0.00679 0.00000 -0.00251 1.85914 A15 1.96423 0.00084 0.00071 0.00000 -0.00019 1.96404 A16 1.93728 0.00067 0.00381 0.00000 0.00642 1.94370 A17 2.00497 0.00142 0.01199 0.00000 0.01051 2.01548 A18 1.84563 0.01335 0.01898 0.00000 0.01899 1.86462 A19 1.96014 -0.00660 -0.03029 0.00000 -0.03027 1.92987 A20 1.98053 -0.00610 -0.02811 0.00000 -0.02814 1.95239 A21 1.96807 -0.00757 -0.02844 0.00000 -0.02843 1.93964 A22 1.89954 -0.00506 -0.00807 0.00000 -0.00812 1.89142 A23 1.81242 0.01094 0.07381 0.00000 0.07375 1.88617 A24 2.13319 0.00107 -0.00899 0.00000 -0.01308 2.12011 A25 2.13841 0.00147 -0.00838 0.00000 -0.00985 2.12856 A26 1.97815 -0.00267 0.01616 0.00000 0.02157 1.99972 A27 2.03641 -0.02087 0.01111 0.00000 0.01111 2.04752 A28 2.18396 0.00321 -0.02747 0.00000 -0.02747 2.15649 A29 2.06281 0.01767 0.01636 0.00000 0.01636 2.07918 A30 2.07206 0.00157 -0.00919 0.00000 -0.00669 2.06537 A31 2.11157 0.00231 0.00032 0.00000 0.00539 2.11696 A32 2.06034 -0.00405 0.00799 0.00000 0.00060 2.06094 A33 1.96996 -0.02199 -0.04256 0.00000 -0.04256 1.92741 A34 2.12850 0.00245 -0.00390 0.00000 -0.00382 2.12469 A35 2.07712 0.00170 -0.00878 0.00000 -0.01077 2.06635 A36 2.03745 -0.00441 0.01197 0.00000 0.01377 2.05122 A37 1.76726 -0.00075 -0.00028 0.00000 0.00835 1.77561 A38 1.77419 0.00011 -0.00432 0.00000 -0.00418 1.77001 A39 2.08244 0.00258 -0.00646 0.00000 -0.00723 2.07521 A40 1.80804 -0.00015 0.00929 0.00000 0.00645 1.81449 A41 1.71641 0.00062 -0.01803 0.00000 -0.02548 1.69093 A42 2.09566 0.00213 0.01054 0.00000 0.01067 2.10634 A43 1.71804 0.00021 -0.01420 0.00000 -0.02056 1.69748 A44 1.80512 -0.00105 0.02027 0.00000 0.02894 1.83406 A45 2.08948 0.00212 0.01139 0.00000 0.01119 2.10067 A46 1.44027 0.00013 0.00763 0.00000 0.01145 1.45171 A47 1.79928 -0.00438 0.01895 0.00000 0.02333 1.82261 A48 1.72693 -0.00667 0.00607 0.00000 0.00272 1.72965 A49 1.49523 -0.00027 0.00114 0.00000 -0.00709 1.48814 A50 1.79076 -0.00417 0.01654 0.00000 0.01782 1.80859 A51 1.72097 -0.00632 0.00828 0.00000 0.00785 1.72882 A52 2.00121 -0.00145 0.00629 0.00000 0.01445 2.01566 A53 2.17661 0.00164 -0.00191 0.00000 -0.00653 2.17008 A54 2.07018 -0.00034 -0.00151 0.00000 -0.00454 2.06565 A55 2.06671 -0.00209 0.00072 0.00000 -0.00487 2.06185 A56 2.13643 0.00192 -0.00122 0.00000 0.00135 2.13778 A57 2.04330 0.00007 0.00291 0.00000 0.00578 2.04908 A58 1.45992 0.00029 -0.00008 0.00000 0.00581 1.46574 A59 1.80798 -0.00526 0.01067 0.00000 0.00807 1.81604 A60 1.67420 -0.00745 0.00787 0.00000 0.01002 1.68423 A61 1.47454 -0.00133 0.00408 0.00000 0.00363 1.47817 A62 1.82246 -0.00552 0.00611 0.00000 0.00148 1.82394 A63 1.64212 -0.00493 0.01054 0.00000 0.01378 1.65590 A64 1.49159 -0.00077 -0.00167 0.00000 -0.00998 1.48160 A65 1.82562 -0.00567 0.00893 0.00000 0.00820 1.83382 A66 1.64323 -0.00467 0.00642 0.00000 0.00692 1.65015 A67 1.46557 0.00072 -0.00302 0.00000 0.00413 1.46970 A68 1.79913 -0.00538 0.01128 0.00000 0.01346 1.81259 A69 1.68569 -0.00717 0.00302 0.00000 0.00117 1.68686 A70 2.04357 -0.00097 -0.00683 0.00000 -0.00468 2.03889 A71 2.06221 0.00278 0.00539 0.00000 0.00490 2.06711 A72 2.14312 -0.00181 0.00258 0.00000 0.00098 2.14410 A73 2.02862 -0.00158 0.00480 0.00000 -0.00003 2.02859 A74 2.29395 -0.00081 -0.05886 0.00000 -0.05621 2.23774 A75 1.92536 0.00231 0.05355 0.00000 0.05527 1.98062 A76 2.02811 -0.00189 0.00426 0.00000 -0.00415 2.02396 A77 2.29622 -0.00046 -0.06074 0.00000 -0.05614 2.24009 A78 1.91930 0.00229 0.05651 0.00000 0.05978 1.97908 A79 2.03506 -0.00120 -0.00452 0.00000 0.00477 2.03983 A80 2.05503 0.00293 0.00184 0.00000 -0.00431 2.05072 A81 2.16134 -0.00187 0.00460 0.00000 0.00197 2.16330 A82 2.29422 0.01070 -0.02499 0.00000 -0.02534 2.26887 A83 2.27720 0.01037 -0.02342 0.00000 -0.02249 2.25471 A84 1.42465 0.00214 -0.01970 0.00000 -0.02034 1.40431 A85 1.39633 0.00262 -0.01921 0.00000 -0.01811 1.37822 A86 2.32776 0.01187 -0.01627 0.00000 -0.01682 2.31094 A87 1.41463 0.00312 0.02342 0.00000 0.02321 1.43783 D1 2.98165 0.00016 -1.79626 0.00000 -1.80541 1.17623 D2 -2.91693 0.00105 0.00657 0.00000 0.00922 -2.90771 D3 -0.87577 0.00103 -0.01309 0.00000 -0.00622 -0.88199 D4 1.31709 -0.00074 0.04283 0.00000 0.04247 1.35956 D5 0.36906 -0.00004 1.80865 0.00000 1.82362 2.19268 D6 2.44738 0.00054 1.80500 0.00000 1.81809 -2.01771 D7 -1.66379 -0.00006 1.80248 0.00000 1.80712 0.14333 D8 -0.01486 -0.00090 0.00588 0.00000 0.01523 0.00037 D9 2.06347 -0.00032 0.00223 0.00000 0.00970 2.07316 D10 -2.04770 -0.00091 -0.00030 0.00000 -0.00128 -2.04898 D11 -2.05671 -0.00091 0.01571 0.00000 0.02224 -2.03446 D12 0.02162 -0.00033 0.01205 0.00000 0.01671 0.03833 D13 2.19364 -0.00092 0.00953 0.00000 0.00574 2.19937 D14 2.03288 0.00079 -0.01570 0.00000 -0.02120 2.01168 D15 -2.17198 0.00137 -0.01936 0.00000 -0.02673 -2.19871 D16 0.00004 0.00078 -0.02188 0.00000 -0.03771 -0.03767 D17 -2.02194 0.00201 0.01234 0.00000 0.06637 -1.95557 D18 2.10716 -0.00056 0.02104 0.00000 0.07266 2.17982 D19 1.11403 0.00173 -0.01240 0.00000 -0.02487 1.08916 D20 -1.04006 -0.00083 -0.00369 0.00000 -0.01858 -1.05863 D21 2.75169 0.00189 0.01459 0.00000 0.01502 2.76672 D22 0.59761 -0.00067 0.02329 0.00000 0.02132 0.61892 D23 -0.57262 -0.00036 -0.01477 0.00000 -0.01264 -0.58526 D24 -2.72670 -0.00293 -0.00606 0.00000 -0.00635 -2.73305 D25 -2.06315 0.00108 -0.15584 0.00000 -0.12965 -2.19280 D26 2.05905 -0.00142 -0.16326 0.00000 -0.13345 1.92560 D27 1.06867 0.00063 -0.00528 0.00000 -0.01452 1.05414 D28 -1.09231 -0.00187 -0.01271 0.00000 -0.01833 -1.11065 D29 -0.63686 0.00130 -0.02022 0.00000 -0.02245 -0.65930 D30 -2.79784 -0.00120 -0.02764 0.00000 -0.02626 -2.82410 D31 2.70573 0.00337 0.02057 0.00000 0.01931 2.72503 D32 0.54474 0.00087 0.01315 0.00000 0.01550 0.56024 D33 -2.08573 0.00052 0.15458 0.00000 0.08017 -2.00556 D34 2.04352 -0.00150 0.14103 0.00000 0.06648 2.11000 D35 1.07071 0.00122 0.02383 0.00000 0.04362 1.11433 D36 -1.08323 -0.00080 0.01029 0.00000 0.02994 -1.05329 D37 2.79844 0.00151 0.02698 0.00000 0.02686 2.82529 D38 0.64450 -0.00051 0.01344 0.00000 0.01317 0.65767 D39 -0.54410 -0.00071 -0.01270 0.00000 -0.01222 -0.55632 D40 -2.69804 -0.00273 -0.02625 0.00000 -0.02590 -2.72394 D41 3.08782 0.00107 0.01287 0.00000 0.01290 3.10072 D42 -1.04196 -0.00330 -0.02760 0.00000 -0.02763 -1.06959 D43 1.00703 0.00198 0.02657 0.00000 0.02656 1.03359 D44 1.46586 -0.00002 -0.00910 0.00000 -0.02042 1.44543 D45 -1.38238 0.00097 -0.00666 0.00000 -0.01816 -1.40054 D46 -0.56545 0.00100 0.01078 0.00000 0.01149 -0.55396 D47 2.86950 0.00198 0.01323 0.00000 0.01375 2.88325 D48 -2.84011 -0.00227 -0.00994 0.00000 -0.00864 -2.84875 D49 0.59484 -0.00128 -0.00750 0.00000 -0.00638 0.58846 D50 1.43520 -0.00193 -0.01083 0.00000 -0.01695 1.41826 D51 -1.40342 -0.00058 -0.00890 0.00000 -0.01438 -1.41780 D52 -2.88924 -0.00177 -0.01087 0.00000 -0.01163 -2.90087 D53 0.55532 -0.00041 -0.00893 0.00000 -0.00906 0.54626 D54 -0.64955 0.00123 0.00631 0.00000 0.00697 -0.64258 D55 2.79501 0.00259 0.00824 0.00000 0.00954 2.80455 D56 1.37947 -0.00007 0.01813 0.00000 0.03546 1.41494 D57 -1.45176 0.00168 0.01868 0.00000 0.03611 -1.41564 D58 -0.54535 0.00036 0.00772 0.00000 0.00680 -0.53855 D59 2.90661 0.00211 0.00827 0.00000 0.00744 2.91405 D60 -2.79847 -0.00268 -0.00762 0.00000 -0.00826 -2.80672 D61 0.65349 -0.00093 -0.00707 0.00000 -0.00761 0.64588 D62 2.65103 -0.00027 -0.02852 0.00000 -0.02853 2.62250 D63 -0.48877 -0.00116 -0.03091 0.00000 -0.03093 -0.51970 D64 0.50265 0.00342 0.01317 0.00000 0.01320 0.51585 D65 -2.63715 0.00253 0.01077 0.00000 0.01080 -2.62635 D66 -1.49862 -0.00255 -0.05555 0.00000 -0.05556 -1.55418 D67 1.64476 -0.00344 -0.05794 0.00000 -0.05796 1.58680 D68 -1.07470 0.00119 0.00102 0.00000 0.00660 -1.06810 D69 0.62696 -0.00521 0.00730 0.00000 0.00986 0.63682 D70 1.79812 0.00086 -0.00472 0.00000 0.00012 1.79824 D71 -2.78341 -0.00554 0.00156 0.00000 0.00337 -2.78003 D72 1.02348 -0.00080 0.00112 0.00000 -0.00042 1.02306 D73 -0.68456 0.00556 -0.00696 0.00000 -0.00606 -0.69062 D74 -1.84842 -0.00040 0.00697 0.00000 0.00662 -1.84179 D75 2.72673 0.00595 -0.00112 0.00000 0.00099 2.72771 D76 2.70734 0.00529 -0.03625 0.00000 -0.03624 2.67110 D77 -0.43592 0.00610 -0.03398 0.00000 -0.03399 -0.46991 D78 -1.00765 0.00103 -0.00675 0.00000 -0.01112 -1.01877 D79 0.64317 -0.00611 0.00041 0.00000 -0.00009 0.64309 D80 1.83990 0.00079 -0.00988 0.00000 -0.01271 1.82719 D81 -2.79246 -0.00635 -0.00272 0.00000 -0.00168 -2.79414 D82 0.99759 -0.00006 0.00584 0.00000 0.01128 1.00887 D83 -0.62232 0.00491 -0.00566 0.00000 -0.00379 -0.62611 D84 -1.84301 0.00034 0.01069 0.00000 0.01507 -1.82794 D85 2.82027 0.00532 -0.00081 0.00000 0.00000 2.82026 D86 -1.01432 0.00025 -0.00178 0.00000 -0.00242 -1.01674 D87 0.61084 -0.00441 0.00386 0.00000 0.00158 0.61242 D88 1.82356 -0.00047 -0.00578 0.00000 -0.00716 1.81641 D89 -2.83446 -0.00513 -0.00015 0.00000 -0.00315 -2.83761 D90 1.01973 -0.00115 0.00197 0.00000 -0.00117 1.01856 D91 -0.64501 0.00563 0.00052 0.00000 -0.00223 -0.64724 D92 -1.82748 -0.00063 0.00511 0.00000 0.00232 -1.82515 D93 2.79097 0.00614 0.00366 0.00000 0.00126 2.79223 D94 -1.67351 -0.00154 0.01630 0.00000 0.01296 -1.66056 D95 1.18095 -0.00225 0.02797 0.00000 0.02643 1.20738 D96 0.25269 -0.00082 0.00819 0.00000 0.01038 0.26307 D97 3.10715 -0.00154 0.01985 0.00000 0.02385 3.13100 D98 1.64584 0.00156 -0.01578 0.00000 -0.00860 1.63724 D99 -1.19923 0.00198 -0.02599 0.00000 -0.01857 -1.21780 D100 -0.27656 0.00130 -0.00989 0.00000 -0.01293 -0.28948 D101 -3.12162 0.00173 -0.02009 0.00000 -0.02290 3.13866 D102 -1.67988 -0.00156 0.01451 0.00000 0.02202 -1.65787 D103 1.19140 -0.00188 0.01938 0.00000 0.02684 1.21824 D104 0.20876 0.00006 0.00330 0.00000 -0.00041 0.20835 D105 3.08004 -0.00026 0.00816 0.00000 0.00441 3.08446 D106 1.73612 0.00127 0.00107 0.00000 -0.00475 1.73137 D107 -1.09167 0.00124 -0.00738 0.00000 -0.01153 -1.10320 D108 -0.20231 0.00022 -0.00185 0.00000 0.00078 -0.20153 D109 -3.03010 0.00019 -0.01029 0.00000 -0.00600 -3.03610 D110 -1.71187 -0.00080 -0.01125 0.00000 -0.01532 -1.72720 D111 1.09660 -0.00069 0.00062 0.00000 -0.00510 1.09150 D112 0.22177 -0.00114 0.00808 0.00000 0.01015 0.23192 D113 3.03025 -0.00102 0.01994 0.00000 0.02037 3.05062 D114 1.64597 0.00131 -0.00654 0.00000 -0.00861 1.63736 D115 -1.23814 0.00212 -0.01502 0.00000 -0.01871 -1.25685 D116 -0.23996 0.00083 -0.00818 0.00000 -0.00817 -0.24813 D117 -3.12407 0.00164 -0.01666 0.00000 -0.01827 3.14085 D118 -0.42108 -0.00218 0.01431 0.00000 0.02111 -0.39997 D119 2.43980 -0.00224 0.02332 0.00000 0.02993 2.46973 D120 -2.20406 0.00159 -0.00546 0.00000 -0.00390 -2.20795 D121 0.65682 0.00153 0.00355 0.00000 0.00493 0.66175 D122 -0.88490 0.00185 -0.01117 0.00000 -0.01481 -0.89971 D123 0.58706 -0.00006 0.00084 0.00000 0.00091 0.58797 D124 0.43757 0.00183 -0.00994 0.00000 -0.01204 0.42553 D125 -2.43562 0.00214 -0.02069 0.00000 -0.02406 -2.45968 D126 2.21980 -0.00215 0.00664 0.00000 0.00465 2.22445 D127 -0.65339 -0.00184 -0.00411 0.00000 -0.00737 -0.66076 D128 0.92147 -0.00191 0.00726 0.00000 0.00385 0.92532 D129 -0.60490 0.00033 0.00173 0.00000 0.00685 -0.59806 D130 -1.44708 0.00315 -0.00842 0.00000 -0.00774 -1.45483 D131 1.39696 0.00226 0.00477 0.00000 0.00892 1.40588 D132 1.44626 -0.00282 0.00340 0.00000 -0.00096 1.44531 D133 -1.40254 -0.00205 -0.00635 0.00000 -0.00917 -1.41171 D134 -0.42273 -0.00218 -0.00075 0.00000 -0.00491 -0.42764 D135 2.46951 -0.00255 -0.01218 0.00000 -0.01744 2.45207 D136 -2.22163 0.00243 -0.01083 0.00000 -0.01269 -2.23432 D137 0.67061 0.00206 -0.02225 0.00000 -0.02523 0.64538 D138 -0.88554 0.00239 -0.00112 0.00000 -0.00257 -0.88811 D139 0.59578 0.00052 0.00164 0.00000 0.00653 0.60231 D140 0.41192 0.00207 -0.00602 0.00000 0.00117 0.41310 D141 -2.44581 0.00163 -0.01149 0.00000 -0.00448 -2.45029 D142 2.22912 -0.00314 -0.00044 0.00000 0.00179 2.23091 D143 -0.62862 -0.00358 -0.00592 0.00000 -0.00386 -0.63248 D144 0.89095 -0.00226 0.00536 0.00000 0.00352 0.89448 D145 -0.59863 0.00063 -0.00193 0.00000 -0.00380 -0.60243 D146 -0.40267 -0.00273 0.00985 0.00000 0.00802 -0.39465 D147 2.46416 -0.00281 0.01835 0.00000 0.01786 2.48202 D148 -2.22385 0.00271 0.00138 0.00000 0.00081 -2.22304 D149 0.64298 0.00263 0.00988 0.00000 0.01065 0.65363 D150 -0.89553 0.00194 -0.00238 0.00000 0.00239 -0.89314 D151 0.61214 -0.00037 -0.00188 0.00000 -0.00567 0.60647 D152 0.43284 0.00289 -0.00584 0.00000 -0.01075 0.42209 D153 -2.44541 0.00313 0.00450 0.00000 0.00049 -2.44492 D154 2.22231 -0.00189 0.00501 0.00000 0.00314 2.22545 D155 -0.65594 -0.00164 0.01536 0.00000 0.01438 -0.64156 D156 0.88434 -0.00217 0.00050 0.00000 0.00518 0.88952 D157 -0.60464 -0.00078 0.00181 0.00000 -0.00067 -0.60531 D158 -1.39391 0.00230 0.00417 0.00000 -0.00023 -1.39414 D159 1.46097 0.00215 0.00787 0.00000 0.00402 1.46500 D160 1.25950 -0.00108 0.05866 0.00000 0.06131 1.32081 D161 -1.58237 -0.00061 0.05658 0.00000 0.06165 -1.52072 D162 -1.26250 0.00055 -0.05198 0.00000 -0.04863 -1.31113 D163 1.56163 0.00008 -0.04736 0.00000 -0.04724 1.51439 D164 1.40244 -0.00221 -0.00735 0.00000 -0.00605 1.39639 D165 -1.46148 -0.00152 -0.01507 0.00000 -0.01728 -1.47876 Item Value Threshold Converged? Maximum Force 0.120636 0.000450 NO RMS Force 0.011103 0.000300 NO Maximum Displacement 2.158472 0.001800 NO RMS Displacement 0.327681 0.001200 NO Predicted change in Energy=-4.620350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.616623 0.182041 1.483773 2 16 0 0.315611 0.015350 -1.135402 3 52 0 0.742255 0.087778 4.518695 4 6 0 -0.916053 0.212243 -2.502099 5 48 0 3.586074 -0.039060 5.063984 6 6 0 -0.136428 -0.057401 -3.869807 7 48 0 -0.457992 2.533900 5.469490 8 8 0 -0.889926 -0.603058 -4.959586 9 48 0 -0.591715 -2.343322 5.320354 10 8 0 1.099781 0.186109 -4.033326 11 52 0 3.456224 0.082928 1.057450 12 52 0 -0.597528 2.857628 1.474459 13 1 0 -1.750093 -0.493350 -2.375352 14 52 0 -0.738481 -2.408755 1.315766 15 1 0 -1.330556 1.226066 -2.534953 16 52 0 5.147865 2.238928 5.114880 17 1 0 -0.476023 -0.333549 -5.846799 18 52 0 5.011150 -2.410299 4.880608 19 48 0 4.124289 -2.459985 2.179924 20 48 0 4.315395 2.460658 2.405859 21 52 0 -3.222761 2.675371 5.608769 22 52 0 0.979874 4.912056 5.549271 23 52 0 0.695889 -4.809650 5.254568 24 52 0 -3.362168 -2.346800 5.448516 25 48 0 1.328686 4.488272 2.772888 26 48 0 -3.093160 2.116319 2.832413 27 48 0 -3.203177 -1.629192 2.707723 28 48 0 1.059179 -4.262614 2.505853 29 48 0 3.529508 4.151510 6.223499 30 48 0 3.301759 -4.272536 5.929582 31 52 0 3.750762 5.026448 1.436987 32 52 0 3.381095 -4.925178 1.067039 33 48 0 -3.980155 0.157218 6.397784 34 52 0 -5.120803 0.324926 1.939189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.641679 0.000000 3 Te 3.038984 5.670633 0.000000 4 C 4.270502 1.850304 7.215056 0.000000 5 Cd 4.656655 7.009371 2.898403 8.807833 0.000000 6 C 5.411584 2.772473 8.435647 1.597231 9.678326 7 Cd 4.750997 7.110988 2.885847 8.315417 4.810304 8 O 6.663554 4.057109 9.642567 2.589332 10.992026 9 Cd 4.749410 6.932774 2.886586 8.235708 4.777998 10 O 5.538217 3.007000 8.560057 2.531586 9.433632 11 Te 2.873136 3.831008 4.398394 5.639497 4.010493 12 Te 2.938199 3.965316 4.328332 4.786704 6.227200 13 H 4.577155 2.462394 7.353734 1.099795 9.166504 14 Te 2.928610 3.604943 4.322501 4.634356 6.194059 15 H 4.586028 2.476780 7.439502 1.095777 9.138799 16 Te 6.160185 8.207375 4.938855 9.944694 2.762429 17 H 7.429468 4.790165 10.445343 3.417387 11.646139 18 Te 6.129485 8.007761 4.959318 9.824145 2.772587 19 Cd 4.446196 5.623585 4.837262 7.380190 3.803729 20 Cd 4.441087 5.875231 4.781420 7.517412 3.721040 21 Te 6.162236 8.067194 4.858523 8.784878 7.350181 22 Te 6.247661 8.312871 4.938847 9.513535 5.616168 23 Te 6.256370 8.016043 4.952622 9.379960 5.581041 24 Te 6.159952 7.902771 4.861895 8.703130 7.331548 25 Cd 4.551096 6.025618 4.770334 7.151836 5.553527 26 Cd 4.395765 5.637139 4.654990 6.068140 7.364627 27 Cd 4.401078 5.464064 4.668409 5.980307 7.360327 28 Cd 4.582080 5.666798 4.803945 7.000391 5.546859 29 Cd 6.834222 9.032739 5.214312 10.555421 4.348397 30 Cd 6.842399 8.787322 5.249190 10.440135 4.330405 31 Te 5.770035 6.597617 6.552748 7.776384 6.232304 32 Te 5.822341 6.217456 6.633787 7.589290 6.315990 33 Cd 6.728929 8.673097 5.083006 9.412740 7.685399 34 Te 5.757245 6.253282 6.409800 6.116998 9.257782 6 7 8 9 10 6 C 0.000000 7 Cd 9.697459 0.000000 8 O 1.432871 10.899207 0.000000 9 Cd 9.481128 4.881334 10.430466 0.000000 10 O 1.270531 9.911725 2.332311 9.836184 0.000000 11 Te 6.099567 6.387053 7.454149 6.359626 5.610658 12 Te 6.105013 4.010554 7.311551 6.468448 6.352446 13 H 2.242178 8.507369 2.725837 7.999258 3.366352 14 Te 5.725513 6.462347 6.531731 4.007811 6.222966 15 H 2.203421 8.157384 3.068989 8.659807 3.038613 16 Te 10.673401 5.624801 12.084150 7.347245 10.212283 17 H 2.024865 11.673945 1.015430 11.347153 2.458025 18 Te 10.421298 7.396174 11.615431 5.620494 10.074640 19 Cd 7.779805 7.533753 8.919817 5.667151 7.399591 20 Cd 8.095884 5.672427 9.525309 7.460043 7.548302 21 Te 10.336194 2.771888 11.308420 5.673876 10.855911 22 Te 10.707972 2.780189 12.014521 7.427167 10.685276 23 Te 10.321378 7.436758 11.159712 2.782989 10.553943 24 Te 10.123137 5.679429 10.838875 2.773419 10.781000 25 Cd 8.181387 3.779345 9.520243 7.539774 8.055157 26 Cd 7.641143 3.751355 8.541926 5.686429 8.273139 27 Cd 7.425590 5.700416 8.074139 3.762387 8.200763 28 Cd 7.730610 7.568193 8.539563 3.785571 7.909086 29 Cd 11.533814 4.368678 12.930534 7.744869 11.261903 30 Cd 11.207877 7.789414 12.231486 4.387728 11.134979 31 Te 8.313714 6.339360 9.702757 9.394209 7.770516 32 Te 7.774360 9.474070 8.558186 6.367094 7.572540 33 Cd 10.965570 4.349250 11.794804 4.346848 11.602355 34 Te 7.663850 6.251751 8.145832 6.250157 8.624724 11 12 13 14 15 11 Te 0.000000 12 Te 4.930087 0.000000 13 H 6.262745 5.232447 0.000000 14 Te 4.885771 5.270658 4.279777 0.000000 15 H 6.093061 4.390297 1.777041 5.328274 0.000000 16 Te 4.896194 6.829714 10.542806 8.407335 10.075503 17 H 7.956424 7.987440 3.701315 7.461749 3.759116 18 Te 4.821878 8.414877 10.101389 6.765083 10.413017 19 Cd 2.858788 7.146345 7.689380 4.939223 8.097677 20 Cd 2.865306 5.016164 8.268996 7.102193 7.603460 21 Te 8.487880 4.900774 8.715259 7.102806 8.485348 22 Te 7.044802 4.828350 9.973504 8.629576 9.180375 23 Te 7.012316 8.645768 9.101042 4.830722 10.060466 24 Te 8.466139 7.107914 8.200426 4.895631 8.979343 25 Cd 5.184226 2.838171 7.797423 7.346111 6.773974 26 Cd 7.083756 2.936283 5.977877 5.321750 5.719085 27 Cd 7.071236 5.333095 5.407333 2.935982 6.256585 28 Cd 5.169858 7.382837 6.776837 2.843357 7.825992 29 Cd 6.576229 6.423390 11.108067 9.237892 10.434986 30 Cd 6.536940 9.267782 10.429544 6.409720 11.105913 31 Te 4.966809 4.859302 8.675340 8.686210 7.485921 32 Te 5.008678 8.750285 7.603963 4.833752 8.544694 33 Cd 9.155568 6.555418 9.075480 6.551304 9.378518 34 Te 8.625626 5.204860 5.535930 5.202539 5.932619 16 17 18 19 20 16 Te 0.000000 17 H 12.585872 0.000000 18 Te 4.657133 12.226987 0.000000 19 Cd 5.633956 9.492781 2.843006 0.000000 20 Cd 2.842704 9.943422 5.507693 4.929534 0.000000 21 Te 8.396534 12.158463 9.705232 9.597292 8.193201 22 Te 4.970559 12.629585 8.385415 8.694070 5.197701 23 Te 8.337989 12.027020 4.951586 5.169941 8.606588 24 Te 9.672687 11.830772 8.392795 8.169673 9.555857 25 Cd 5.013044 10.040216 8.098969 7.513007 3.628548 26 Cd 8.552145 9.390419 9.506061 8.570874 7.428809 27 Cd 9.512974 9.071709 8.532685 7.393277 8.564282 28 Cd 8.111376 9.357413 4.968763 3.570798 7.470966 29 Cd 2.739724 13.485256 6.859734 7.772782 4.248644 30 Cd 6.816965 12.979615 2.736839 4.245212 7.666810 31 Te 4.821728 9.982426 8.291701 7.532474 2.800143 32 Te 8.416110 9.152135 4.850258 2.805000 7.564121 33 Cd 9.449873 12.745572 9.472989 9.503794 9.489861 34 Te 10.917598 9.090059 10.899076 9.658437 9.686122 21 22 23 24 25 21 Te 0.000000 22 Te 4.761139 0.000000 23 Te 8.456170 9.730318 0.000000 24 Te 5.026660 8.458988 4.750903 0.000000 25 Cd 5.660786 2.830118 9.644196 8.710987 0.000000 26 Cd 2.835047 5.638002 8.257892 5.180327 5.018209 27 Cd 5.190926 8.268026 5.639543 2.837638 7.613501 28 Cd 8.723458 9.666605 2.826068 5.646053 8.759106 29 Cd 6.939021 2.744749 9.448313 9.503885 4.106549 30 Cd 9.536544 9.481166 2.744939 6.953258 9.518901 31 Te 8.459395 4.960019 10.984307 11.002315 2.817928 32 Te 11.045658 11.073727 4.975849 8.444938 9.784443 33 Cd 2.745411 6.923174 6.916800 2.748295 7.751237 34 Te 4.753206 8.443501 8.437388 4.748293 7.721684 26 27 28 29 30 26 Cd 0.000000 27 Cd 3.749201 0.000000 28 Cd 7.618355 5.014313 0.000000 29 Cd 7.713702 9.544959 9.524752 0.000000 30 Cd 9.555360 7.725401 4.092821 8.432248 0.000000 31 Te 7.566726 9.709253 9.730045 4.870849 10.337123 32 Te 9.727034 7.543739 2.810778 10.440180 4.906787 33 Cd 4.163737 4.172710 7.750931 8.507630 8.536287 34 Te 2.849258 2.843679 7.717434 10.383926 10.392277 31 32 33 34 31 Te 0.000000 32 Te 9.965359 0.000000 33 Cd 10.396441 10.413241 0.000000 34 Te 10.052919 10.030279 4.605244 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.029896 0.048472 1.972033 2 16 0 0.354956 0.235415 4.586963 3 52 0 -0.073447 0.071971 -1.065102 4 6 0 0.179422 1.386933 6.024606 5 48 0 0.181287 -2.729869 -1.761912 6 6 0 0.585443 0.561743 7.330499 7 48 0 -2.643647 1.163428 -1.793736 8 8 0 1.158622 1.295104 8.419888 9 48 0 2.216523 1.588777 -1.952634 10 8 0 0.425708 -0.693399 7.446045 11 52 0 0.322248 -2.796635 2.245547 12 52 0 -2.704963 1.094491 2.215757 13 1 0 0.825241 2.267712 5.895392 14 52 0 2.543048 1.550461 2.041670 15 1 0 -0.852238 1.736483 6.143856 16 52 0 -2.000403 -4.424264 -1.745547 17 1 0 0.974008 0.824118 9.300336 18 52 0 2.638239 -4.013921 -1.804750 19 48 0 2.818230 -3.253898 0.928866 20 48 0 -2.087032 -3.735504 1.011094 21 52 0 -2.954499 3.917807 -1.782269 22 52 0 -4.934251 -0.412193 -1.793376 23 52 0 4.752280 0.453155 -2.111774 24 52 0 2.050464 4.357187 -1.939141 25 48 0 -4.304785 -0.864771 0.928483 26 48 0 -2.203034 3.692079 0.942036 27 48 0 1.529641 4.025553 0.830507 28 48 0 4.413749 -0.072080 0.644344 29 48 0 -4.074095 -2.875797 -2.644513 30 48 0 4.323133 -2.146046 -2.882926 31 52 0 -4.610145 -3.375529 2.170888 32 52 0 5.305488 -2.414201 1.917035 33 48 0 -0.543487 4.864507 -2.692249 34 52 0 -0.476298 5.781413 1.820294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0115209 0.0114073 0.0086441 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3282.6128400673 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. Warning! Te atom 22 may be hypervalent but has no d functions. Warning! Te atom 23 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12069 LenP2D= 29577. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5029 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 1 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -968.968997119 A.U. after 30 cycles Convg = 0.8888D-08 -V/T = 2.2247 = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12069 LenP2D= 29577. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.001757886 0.006551280 0.008062134 2 16 0.004613958 -0.008979366 -0.009702189 3 52 0.002632215 -0.001670132 0.018851933 4 6 0.004997655 -0.012417390 -0.036535873 5 48 -0.013006132 -0.000312069 0.000218477 6 6 0.031836363 0.003575862 -0.009177621 7 48 0.005710652 -0.008854606 -0.001052783 8 8 0.004597478 0.024213005 0.007120417 9 48 0.006358965 0.009739870 0.000771012 10 8 -0.047190710 -0.003329379 0.006399941 11 52 0.010723683 -0.000012929 -0.000928531 12 52 -0.013026049 0.002613215 0.002682078 13 1 0.003723661 0.001096682 -0.000942337 14 52 -0.013542961 -0.001256953 -0.002052868 15 1 0.001645615 0.000556247 0.000464312 16 52 0.022379519 0.002151262 0.016578402 17 1 -0.003965172 -0.011981644 0.024174061 18 52 0.021607318 -0.004326868 0.015880300 19 48 -0.004308653 -0.005554358 -0.016367567 20 48 -0.004293215 0.007312922 -0.016101657 21 52 -0.011901331 0.015552363 0.019931641 22 52 -0.005498974 0.018292117 0.019190363 23 52 -0.007893339 -0.018828904 0.017189358 24 52 -0.011865858 -0.017000411 0.017741946 25 48 0.008756114 0.002102352 -0.016751973 26 48 -0.001489399 -0.005974228 -0.019952769 27 48 -0.003641839 0.009234839 -0.018295326 28 48 0.010244056 -0.003769586 -0.016878172 29 48 -0.001923687 -0.001499584 -0.006559735 30 48 -0.000998017 0.002396004 -0.006249965 31 52 -0.001038093 0.000384689 0.003810914 32 52 -0.000974978 -0.000021409 0.004146992 33 48 0.001869370 0.000723741 -0.008560162 34 52 0.006619671 -0.000706633 0.002895247 ------------------------------------------------------------------- Cartesian Forces: Max 0.047190710 RMS 0.012100039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047382052 RMS 0.006441802 Search for a local minimum. Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00237 0.00256 0.00483 0.00635 Eigenvalues --- 0.01296 0.01331 0.01341 0.01452 0.01540 Eigenvalues --- 0.01578 0.01631 0.01853 0.02102 0.02133 Eigenvalues --- 0.02683 0.02901 0.03013 0.03262 0.03396 Eigenvalues --- 0.03398 0.03809 0.04782 0.04866 0.04992 Eigenvalues --- 0.05447 0.05589 0.05909 0.06093 0.06388 Eigenvalues --- 0.06403 0.06548 0.06599 0.06813 0.06891 Eigenvalues --- 0.06909 0.07045 0.07074 0.07089 0.07212 Eigenvalues --- 0.07218 0.07272 0.07302 0.07373 0.07464 Eigenvalues --- 0.07533 0.07607 0.07637 0.07707 0.07733 Eigenvalues --- 0.07800 0.07897 0.07963 0.08090 0.08217 Eigenvalues --- 0.08313 0.08389 0.08439 0.08504 0.08912 Eigenvalues --- 0.09014 0.09453 0.09617 0.09944 0.10797 Eigenvalues --- 0.10853 0.10879 0.11907 0.12006 0.12179 Eigenvalues --- 0.12264 0.12502 0.12895 0.13062 0.13626 Eigenvalues --- 0.13730 0.14279 0.15397 0.15561 0.16061 Eigenvalues --- 0.16168 0.16196 0.17053 0.18515 0.18726 Eigenvalues --- 0.19780 0.21798 0.24917 0.25130 0.28101 Eigenvalues --- 0.31934 0.37226 0.38072 0.43727 0.57042 Eigenvalues --- 0.88836 RFO step: Lambda=-5.49344607D-02 EMin= 1.95836351D-03 Quartic linear search produced a step of 0.00690. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.957 Iteration 1 RMS(Cart)= 0.09706515 RMS(Int)= 0.00358304 Iteration 2 RMS(Cart)= 0.00641483 RMS(Int)= 0.00017987 Iteration 3 RMS(Cart)= 0.00002259 RMS(Int)= 0.00017906 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.99205 0.01847 0.00061 0.10019 0.10080 5.09285 R2 5.74285 0.01244 0.00042 0.12263 0.12327 5.86611 R3 5.42944 0.01187 0.00024 0.08488 0.08518 5.51462 R4 5.55239 0.00965 0.00029 0.06247 0.06287 5.61526 R5 5.53427 0.00841 0.00032 0.05274 0.05310 5.58737 R6 3.49657 0.00937 0.00079 0.02525 0.02604 3.52261 R7 5.47719 0.00404 0.00018 0.03201 0.03208 5.50927 R8 5.45346 0.00512 0.00018 0.04269 0.04279 5.49626 R9 5.45486 0.00479 0.00010 0.03956 0.03968 5.49454 R10 3.01833 -0.03372 0.00075 -0.09707 -0.09632 2.92201 R11 2.07831 -0.00363 0.00025 -0.00804 -0.00778 2.07053 R12 2.07072 -0.00012 0.00018 0.00046 0.00064 2.07136 R13 5.22023 0.01167 0.00017 0.08677 0.08700 5.30723 R14 5.23943 0.01091 0.00014 0.08210 0.08234 5.32177 R15 2.70773 -0.02879 0.00043 -0.06193 -0.06150 2.64623 R16 2.40095 -0.04738 0.00040 -0.05556 -0.05516 2.34580 R17 5.23811 0.01102 0.00028 0.08405 0.08447 5.32258 R18 5.25380 0.00992 0.00012 0.07701 0.07725 5.33105 R19 1.91888 -0.02592 0.00044 -0.04235 -0.04191 1.87698 R20 5.25909 0.01010 0.00011 0.07917 0.07942 5.33851 R21 5.24100 0.01071 0.00027 0.08208 0.08250 5.32350 R22 5.40233 0.00498 0.00010 0.03595 0.03590 5.43823 R23 5.41464 0.00538 0.00010 0.03735 0.03731 5.45196 R24 5.36337 0.00744 0.00017 0.05213 0.05222 5.41559 R25 5.54877 -0.00271 0.00041 -0.03168 -0.03147 5.51730 R26 5.54820 -0.00030 0.00043 -0.01357 -0.01334 5.53487 R27 5.37317 0.00934 0.00021 0.06403 0.06414 5.43731 R28 5.37193 0.01656 0.00033 0.11987 0.12014 5.49207 R29 5.17733 0.00497 0.00012 0.03970 0.03999 5.21731 R30 5.37250 0.01580 0.00027 0.11766 0.11792 5.49042 R31 5.17188 0.00469 0.00013 0.03765 0.03787 5.20975 R32 5.30068 0.00090 0.00009 0.00576 0.00577 5.30645 R33 5.29150 0.00053 0.00010 0.00559 0.00559 5.29710 R34 5.35746 0.01627 0.00034 0.12184 0.12203 5.47949 R35 5.18807 0.00429 0.00008 0.03169 0.03199 5.22007 R36 5.34815 0.01633 0.00029 0.11576 0.11606 5.46421 R37 5.18682 0.00463 0.00023 0.03767 0.03808 5.22491 R38 5.34050 0.01613 0.00026 0.11466 0.11495 5.45545 R39 5.18718 0.00568 0.00025 0.04300 0.04337 5.23056 R40 5.36236 0.01618 0.00037 0.11925 0.11944 5.48180 R41 5.19352 0.00496 0.00009 0.03562 0.03594 5.22947 R42 5.32511 -0.00068 0.00016 -0.00760 -0.00755 5.31757 R43 5.38432 -0.00322 0.00034 -0.02728 -0.02710 5.35722 R44 5.37377 -0.00428 0.00036 -0.03213 -0.03196 5.34181 R45 5.31160 -0.00111 0.00015 -0.00787 -0.00779 5.30381 A1 3.02244 -0.00382 0.00063 -0.01623 -0.01591 3.00653 A2 1.53411 0.00208 -0.00083 0.00731 0.00674 1.54085 A3 1.57803 0.00160 0.00070 0.00294 0.00323 1.58126 A4 1.40461 -0.00515 0.00010 -0.02929 -0.02908 1.37553 A5 1.67725 0.00017 -0.00011 0.00302 0.00294 1.68019 A6 1.61931 0.00010 0.00005 0.00356 0.00359 1.62290 A7 1.61980 0.00136 -0.00005 0.01328 0.01326 1.63305 A8 2.02567 0.00076 0.00005 0.00184 0.00180 2.02747 A9 2.00235 0.00140 -0.00002 0.00828 0.00816 2.01051 A10 2.23216 -0.00255 -0.00001 -0.01486 -0.01491 2.21725 A11 2.50056 -0.01955 0.00077 -0.05143 -0.05066 2.44990 A12 1.80267 -0.00065 0.00006 -0.00768 -0.00764 1.79503 A13 1.86037 -0.00097 -0.00005 -0.01141 -0.01130 1.84907 A14 1.85914 -0.00172 0.00005 -0.01671 -0.01654 1.84260 A15 1.96404 0.00081 -0.00001 0.01087 0.01068 1.97472 A16 1.94370 0.00098 0.00001 0.01113 0.01089 1.95459 A17 2.01548 0.00104 -0.00005 0.00840 0.00802 2.02350 A18 1.86462 0.01965 -0.00006 0.07646 0.07646 1.94108 A19 1.92987 -0.00604 0.00009 -0.02330 -0.02329 1.90658 A20 1.95239 -0.00587 0.00008 -0.02135 -0.02145 1.93094 A21 1.93964 -0.00560 0.00008 -0.01849 -0.01840 1.92124 A22 1.89142 -0.00498 0.00002 -0.01583 -0.01585 1.87557 A23 1.88617 0.00264 -0.00021 0.00212 0.00142 1.88759 A24 2.12011 0.00173 0.00000 0.00603 0.00589 2.12600 A25 2.12856 0.00189 0.00001 0.00712 0.00698 2.13554 A26 1.99972 -0.00374 -0.00001 -0.01408 -0.01378 1.98593 A27 2.04752 -0.02461 -0.00003 -0.08053 -0.08064 1.96688 A28 2.15649 0.00977 0.00008 0.03197 0.03196 2.18845 A29 2.07918 0.01484 -0.00005 0.04855 0.04842 2.12760 A30 2.06537 0.00187 0.00004 0.00667 0.00661 2.07198 A31 2.11696 0.00224 0.00003 0.00822 0.00799 2.12495 A32 2.06094 -0.00425 -0.00007 -0.01684 -0.01654 2.04440 A33 1.92741 -0.00550 0.00012 -0.02103 -0.02090 1.90650 A34 2.12469 0.00220 0.00001 0.00820 0.00801 2.13270 A35 2.06635 0.00197 0.00001 0.00740 0.00734 2.07370 A36 2.05122 -0.00446 -0.00002 -0.01922 -0.01903 2.03219 A37 1.77561 -0.00052 0.00006 -0.00558 -0.00561 1.77000 A38 1.77001 -0.00038 0.00001 -0.00382 -0.00385 1.76616 A39 2.07521 0.00282 0.00001 0.01863 0.01869 2.09390 A40 1.81449 -0.00065 -0.00005 -0.00294 -0.00313 1.81136 A41 1.69093 0.00103 0.00000 0.00375 0.00365 1.69459 A42 2.10634 0.00267 -0.00003 0.01886 0.01879 2.12513 A43 1.69748 0.00042 0.00000 -0.00126 -0.00134 1.69614 A44 1.83406 -0.00143 0.00000 -0.00870 -0.00882 1.82524 A45 2.10067 0.00287 -0.00003 0.02035 0.02032 2.12099 A46 1.45171 0.00006 0.00000 0.00211 0.00213 1.45385 A47 1.82261 -0.00517 -0.00002 -0.02155 -0.02181 1.80080 A48 1.72965 -0.00615 -0.00004 -0.03276 -0.03277 1.69687 A49 1.48814 -0.00023 -0.00006 0.00084 0.00089 1.48903 A50 1.80859 -0.00497 -0.00004 -0.02004 -0.02034 1.78825 A51 1.72882 -0.00617 -0.00003 -0.03205 -0.03207 1.69674 A52 2.01566 -0.00159 0.00004 -0.00705 -0.00704 2.00862 A53 2.17008 0.00194 -0.00003 0.01175 0.01159 2.18167 A54 2.06565 -0.00060 -0.00002 -0.00734 -0.00725 2.05839 A55 2.06185 -0.00218 -0.00004 -0.01009 -0.01009 2.05176 A56 2.13778 0.00240 0.00002 0.01408 0.01398 2.15176 A57 2.04908 -0.00041 0.00001 -0.00571 -0.00565 2.04344 A58 1.46574 -0.00016 0.00004 0.00201 0.00211 1.46785 A59 1.81604 -0.00530 -0.00005 -0.01893 -0.01934 1.79670 A60 1.68423 -0.00694 -0.00001 -0.03666 -0.03654 1.64768 A61 1.47817 -0.00077 -0.00001 -0.00365 -0.00351 1.47466 A62 1.82394 -0.00534 -0.00005 -0.02154 -0.02183 1.80211 A63 1.65590 -0.00541 -0.00001 -0.02850 -0.02852 1.62738 A64 1.48160 -0.00003 -0.00005 0.00304 0.00316 1.48476 A65 1.83382 -0.00576 -0.00003 -0.02482 -0.02496 1.80886 A66 1.65015 -0.00534 -0.00002 -0.02791 -0.02788 1.62226 A67 1.46970 0.00045 0.00006 0.00616 0.00624 1.47594 A68 1.81259 -0.00555 -0.00002 -0.02069 -0.02102 1.79157 A69 1.68686 -0.00671 -0.00002 -0.03599 -0.03582 1.65104 A70 2.03889 -0.00180 0.00003 -0.00633 -0.00622 2.03267 A71 2.06711 0.00280 -0.00002 0.01413 0.01405 2.08116 A72 2.14410 -0.00118 -0.00002 -0.00957 -0.00962 2.13448 A73 2.02859 -0.00148 -0.00005 -0.00638 -0.00648 2.02211 A74 2.23774 -0.00019 0.00019 0.00361 0.00390 2.24164 A75 1.98062 0.00159 -0.00014 0.00214 0.00194 1.98256 A76 2.02396 -0.00197 -0.00007 -0.00913 -0.00923 2.01473 A77 2.24009 0.00026 0.00021 0.00575 0.00608 2.24617 A78 1.97908 0.00162 -0.00014 0.00335 0.00311 1.98219 A79 2.03983 -0.00226 0.00008 -0.01060 -0.01049 2.02934 A80 2.05072 0.00319 -0.00005 0.01653 0.01636 2.06707 A81 2.16330 -0.00123 -0.00003 -0.00893 -0.00896 2.15434 A82 2.26887 0.01084 0.00007 0.05478 0.05527 2.32415 A83 2.25471 0.01090 0.00007 0.05511 0.05556 2.31027 A84 1.40431 0.00290 0.00005 0.02014 0.01998 1.42430 A85 1.37822 0.00330 0.00006 0.02383 0.02371 1.40193 A86 2.31094 0.01171 0.00004 0.05584 0.05628 2.36722 A87 1.43783 0.00294 -0.00007 0.01840 0.01814 1.45597 D1 1.17623 0.00007 0.00516 -0.00985 -0.00465 1.17158 D2 -2.90771 0.00028 0.00000 -0.00113 -0.00114 -2.90885 D3 -0.88199 0.00096 0.00009 0.00053 0.00051 -0.88148 D4 1.35956 -0.00134 -0.00013 -0.01163 -0.01167 1.34789 D5 2.19268 -0.00029 -0.00515 0.00420 -0.00100 2.19168 D6 -2.01771 -0.00010 -0.00516 0.00794 0.00268 -2.01503 D7 0.14333 -0.00037 -0.00521 0.00221 -0.00298 0.14035 D8 0.00037 -0.00037 0.00005 -0.00382 -0.00381 -0.00344 D9 2.07316 -0.00019 0.00005 -0.00009 -0.00013 2.07303 D10 -2.04898 -0.00045 -0.00001 -0.00582 -0.00579 -2.05477 D11 -2.03446 -0.00117 0.00000 -0.00652 -0.00648 -2.04094 D12 0.03833 -0.00098 0.00000 -0.00279 -0.00280 0.03553 D13 2.19937 -0.00125 -0.00005 -0.00851 -0.00846 2.19091 D14 2.01168 0.00125 0.00001 0.00674 0.00673 2.01841 D15 -2.19871 0.00144 0.00001 0.01047 0.01041 -2.18830 D16 -0.03767 0.00117 -0.00005 0.00475 0.00475 -0.03292 D17 -1.95557 0.00455 0.00034 0.02309 0.02316 -1.93241 D18 2.17982 0.00182 0.00030 0.00636 0.00640 2.18623 D19 1.08916 0.00147 -0.00005 0.01050 0.01050 1.09967 D20 -1.05863 -0.00126 -0.00009 -0.00623 -0.00626 -1.06489 D21 2.76672 0.00178 -0.00004 0.01632 0.01633 2.78304 D22 0.61892 -0.00095 -0.00008 -0.00041 -0.00043 0.61849 D23 -0.58526 -0.00034 0.00006 -0.00698 -0.00701 -0.59227 D24 -2.73305 -0.00307 0.00002 -0.02371 -0.02377 -2.75682 D25 -2.19280 -0.00163 0.00063 -0.00743 -0.00697 -2.19977 D26 1.92560 -0.00470 0.00068 -0.02825 -0.02764 1.89795 D27 1.05414 0.00179 -0.00005 0.00750 0.00743 1.06157 D28 -1.11065 -0.00128 0.00000 -0.01332 -0.01325 -1.12389 D29 -0.65930 0.00146 0.00004 0.00212 0.00210 -0.65720 D30 -2.82410 -0.00161 0.00009 -0.01870 -0.01857 -2.84267 D31 2.72503 0.00327 -0.00007 0.02533 0.02501 2.75005 D32 0.56024 0.00020 -0.00002 0.00451 0.00434 0.56458 D33 -2.00556 0.00149 -0.00096 0.01245 0.01157 -1.99399 D34 2.11000 -0.00132 -0.00092 -0.00626 -0.00701 2.10299 D35 1.11433 0.00097 0.00007 0.00970 0.00960 1.12394 D36 -1.05329 -0.00185 0.00011 -0.00900 -0.00898 -1.06227 D37 2.82529 0.00196 -0.00008 0.02026 0.02023 2.84552 D38 0.65767 -0.00086 -0.00004 0.00155 0.00165 0.65932 D39 -0.55632 0.00010 0.00004 -0.00339 -0.00320 -0.55951 D40 -2.72394 -0.00272 0.00008 -0.02210 -0.02178 -2.74572 D41 3.10072 -0.00032 -0.00004 -0.00923 -0.00927 3.09145 D42 -1.06959 0.00157 0.00008 0.00224 0.00200 -1.06759 D43 1.03359 -0.00316 -0.00008 -0.02542 -0.02518 1.00841 D44 1.44543 -0.00038 -0.00005 -0.00131 -0.00129 1.44414 D45 -1.40054 0.00072 -0.00006 0.00484 0.00477 -1.39577 D46 -0.55396 0.00076 -0.00003 0.01151 0.01154 -0.54242 D47 2.88325 0.00186 -0.00003 0.01766 0.01761 2.90086 D48 -2.84875 -0.00230 0.00004 -0.01993 -0.01989 -2.86864 D49 0.58846 -0.00119 0.00003 -0.01378 -0.01382 0.57464 D50 1.41826 -0.00108 -0.00001 -0.01312 -0.01298 1.40528 D51 -1.41780 0.00019 -0.00001 -0.00293 -0.00290 -1.42070 D52 -2.90087 -0.00201 0.00003 -0.02342 -0.02336 -2.92423 D53 0.54626 -0.00074 0.00003 -0.01323 -0.01327 0.53298 D54 -0.64258 0.00115 -0.00001 0.01086 0.01093 -0.63165 D55 2.80455 0.00242 -0.00001 0.02105 0.02101 2.82556 D56 1.41494 -0.00068 0.00007 -0.00320 -0.00326 1.41168 D57 -1.41564 0.00115 0.00007 0.01361 0.01350 -1.40214 D58 -0.53855 0.00054 -0.00003 0.00955 0.00958 -0.52897 D59 2.91405 0.00238 -0.00003 0.02636 0.02634 2.94039 D60 -2.80672 -0.00249 0.00002 -0.02423 -0.02424 -2.83096 D61 0.64588 -0.00066 0.00002 -0.00742 -0.00747 0.63841 D62 2.62250 0.00034 0.00008 0.00384 0.00386 2.62636 D63 -0.51970 -0.00105 0.00009 -0.01977 -0.01970 -0.53940 D64 0.51585 -0.00140 -0.00004 -0.00510 -0.00507 0.51078 D65 -2.62635 -0.00279 -0.00003 -0.02871 -0.02863 -2.65498 D66 -1.55418 0.00176 0.00016 0.01304 0.01314 -1.54104 D67 1.58680 0.00037 0.00017 -0.01057 -0.01042 1.57638 D68 -1.06810 0.00085 0.00004 -0.00080 -0.00084 -1.06893 D69 0.63682 -0.00507 0.00000 -0.03238 -0.03225 0.60457 D70 1.79824 0.00064 0.00005 -0.00343 -0.00342 1.79481 D71 -2.78003 -0.00528 0.00001 -0.03501 -0.03484 -2.81487 D72 1.02306 -0.00039 -0.00001 0.00526 0.00529 1.02835 D73 -0.69062 0.00577 0.00003 0.03710 0.03697 -0.65365 D74 -1.84179 -0.00015 -0.00002 0.00812 0.00811 -1.83369 D75 2.72771 0.00601 0.00002 0.03996 0.03979 2.76750 D76 2.67110 0.00651 0.00011 0.09230 0.09235 2.76345 D77 -0.46991 0.00784 0.00010 0.11483 0.11498 -0.35493 D78 -1.01877 0.00078 -0.00001 -0.00014 -0.00018 -1.01895 D79 0.64309 -0.00600 0.00000 -0.03599 -0.03572 0.60736 D80 1.82719 0.00066 0.00001 -0.00572 -0.00567 1.82152 D81 -2.79414 -0.00612 0.00002 -0.04157 -0.04121 -2.83535 D82 1.00887 -0.00015 0.00002 0.00762 0.00767 1.01654 D83 -0.62611 0.00524 0.00003 0.03642 0.03619 -0.58992 D84 -1.82794 0.00009 0.00000 0.01383 0.01376 -1.81418 D85 2.82026 0.00548 0.00001 0.04262 0.04229 2.86255 D86 -1.01674 0.00036 0.00000 -0.00467 -0.00463 -1.02137 D87 0.61242 -0.00477 -0.00003 -0.03101 -0.03079 0.58164 D88 1.81641 -0.00038 0.00001 -0.01686 -0.01666 1.79974 D89 -2.83761 -0.00551 -0.00002 -0.04320 -0.04282 -2.88043 D90 1.01856 -0.00109 -0.00003 -0.00314 -0.00312 1.01544 D91 -0.64724 0.00530 -0.00002 0.03095 0.03068 -0.61657 D92 -1.82515 -0.00047 -0.00003 0.00828 0.00815 -1.81700 D93 2.79223 0.00592 -0.00003 0.04237 0.04195 2.83418 D94 -1.66056 -0.00108 -0.00007 -0.00187 -0.00186 -1.66241 D95 1.20738 -0.00229 -0.00009 -0.01442 -0.01449 1.19288 D96 0.26307 -0.00069 -0.00001 -0.00233 -0.00242 0.26065 D97 3.13100 -0.00190 -0.00003 -0.01488 -0.01505 3.11595 D98 1.63724 0.00155 0.00010 0.00568 0.00562 1.64287 D99 -1.21780 0.00246 0.00013 0.01376 0.01379 -1.20401 D100 -0.28948 0.00125 0.00001 0.00718 0.00720 -0.28228 D101 3.13866 0.00216 0.00004 0.01526 0.01537 -3.12916 D102 -1.65787 -0.00180 0.00001 -0.00482 -0.00466 -1.66253 D103 1.21824 -0.00268 0.00000 -0.01332 -0.01324 1.20500 D104 0.20835 0.00020 -0.00004 0.00610 0.00608 0.21442 D105 3.08446 -0.00067 -0.00005 -0.00239 -0.00250 3.08196 D106 1.73137 0.00101 -0.00004 0.00425 0.00409 1.73545 D107 -1.10320 0.00109 -0.00001 0.00675 0.00665 -1.09655 D108 -0.20153 0.00015 0.00002 -0.00139 -0.00144 -0.20297 D109 -3.03610 0.00023 0.00006 0.00111 0.00112 -3.03498 D110 -1.72720 -0.00072 0.00000 -0.00282 -0.00256 -1.72976 D111 1.09150 -0.00084 -0.00004 -0.00271 -0.00258 1.08891 D112 0.23192 -0.00110 -0.00001 -0.00661 -0.00659 0.22533 D113 3.05062 -0.00121 -0.00006 -0.00650 -0.00661 3.04401 D114 1.63736 0.00151 0.00000 0.00254 0.00232 1.63968 D115 -1.25685 0.00294 0.00002 0.01629 0.01622 -1.24063 D116 -0.24813 0.00063 0.00002 0.00060 0.00070 -0.24743 D117 3.14085 0.00207 0.00004 0.01434 0.01460 -3.12774 D118 -0.39997 -0.00284 0.00001 -0.01493 -0.01477 -0.41474 D119 2.46973 -0.00321 -0.00002 -0.01925 -0.01909 2.45064 D120 -2.20795 0.00189 0.00003 0.00392 0.00420 -2.20376 D121 0.66175 0.00152 0.00000 -0.00040 -0.00012 0.66162 D122 -0.89971 0.00196 0.00001 0.01829 0.01815 -0.88156 D123 0.58797 -0.00020 0.00000 0.00947 0.01002 0.59799 D124 0.42553 0.00228 0.00001 0.00950 0.00938 0.43492 D125 -2.45968 0.00297 0.00004 0.01808 0.01794 -2.44174 D126 2.22445 -0.00250 -0.00003 -0.00915 -0.00939 2.21506 D127 -0.66076 -0.00181 -0.00001 -0.00057 -0.00084 -0.66160 D128 0.92532 -0.00201 -0.00004 -0.01866 -0.01854 0.90678 D129 -0.59806 0.00041 0.00003 -0.00903 -0.00960 -0.60766 D130 -1.45483 0.00321 0.00003 0.01980 0.01993 -1.43489 D131 1.40588 0.00184 0.00001 0.00707 0.00711 1.41299 D132 1.44531 -0.00274 -0.00004 -0.01592 -0.01606 1.42925 D133 -1.41171 -0.00156 0.00000 -0.00719 -0.00722 -1.41893 D134 -0.42764 -0.00231 -0.00003 -0.01123 -0.01106 -0.43869 D135 2.45207 -0.00260 0.00000 -0.01282 -0.01262 2.43945 D136 -2.23432 0.00249 0.00002 0.00473 0.00518 -2.22914 D137 0.64538 0.00220 0.00004 0.00313 0.00363 0.64901 D138 -0.88811 0.00246 -0.00001 0.02477 0.02470 -0.86341 D139 0.60231 0.00012 0.00003 0.01620 0.01691 0.61921 D140 0.41310 0.00213 0.00007 0.00736 0.00729 0.42039 D141 -2.45029 0.00240 0.00008 0.01233 0.01223 -2.43806 D142 2.23091 -0.00289 0.00002 -0.01244 -0.01255 2.21836 D143 -0.63248 -0.00262 0.00003 -0.00747 -0.00761 -0.64009 D144 0.89448 -0.00213 -0.00003 -0.02036 -0.02014 0.87434 D145 -0.60243 0.00039 -0.00001 -0.00794 -0.00849 -0.61092 D146 -0.39465 -0.00267 -0.00004 -0.01175 -0.01166 -0.40630 D147 2.48202 -0.00354 -0.00006 -0.02255 -0.02241 2.45961 D148 -2.22304 0.00273 -0.00001 0.01104 0.01122 -2.21182 D149 0.65363 0.00187 -0.00002 0.00024 0.00046 0.65409 D150 -0.89314 0.00172 0.00004 0.01683 0.01658 -0.87656 D151 0.60647 -0.00007 -0.00002 0.01110 0.01166 0.61813 D152 0.42209 0.00306 -0.00002 0.01815 0.01799 0.44007 D153 -2.44492 0.00330 -0.00004 0.01717 0.01702 -2.42790 D154 2.22545 -0.00199 -0.00003 0.00060 0.00010 2.22554 D155 -0.64156 -0.00175 -0.00005 -0.00037 -0.00087 -0.64243 D156 0.88952 -0.00215 0.00003 -0.02253 -0.02243 0.86709 D157 -0.60531 -0.00047 -0.00002 -0.01829 -0.01898 -0.62429 D158 -1.39414 0.00259 -0.00004 0.01676 0.01671 -1.37743 D159 1.46500 0.00162 -0.00005 0.00855 0.00847 1.47346 D160 1.32081 -0.00117 -0.00015 -0.00998 -0.01009 1.31072 D161 -1.52072 -0.00066 -0.00013 -0.00628 -0.00633 -1.52705 D162 -1.31113 0.00077 0.00017 0.00580 0.00590 -1.30523 D163 1.51439 0.00011 0.00014 0.00399 0.00398 1.51836 D164 1.39639 -0.00259 0.00003 -0.01731 -0.01738 1.37901 D165 -1.47876 -0.00096 0.00003 -0.00263 -0.00257 -1.48132 Item Value Threshold Converged? Maximum Force 0.047382 0.000450 NO RMS Force 0.006442 0.000300 NO Maximum Displacement 0.795925 0.001800 NO RMS Displacement 0.096470 0.001200 NO Predicted change in Energy=-3.606551D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.698821 0.183050 1.490793 2 16 0 0.420781 -0.022361 -1.181964 3 52 0 0.763479 0.088540 4.592894 4 6 0 -0.872027 0.175215 -2.510278 5 48 0 3.616599 -0.040188 5.178196 6 6 0 -0.269315 -0.052175 -3.915962 7 48 0 -0.477841 2.559832 5.493545 8 8 0 -1.202542 -0.559822 -4.828264 9 48 0 -0.610528 -2.366241 5.327871 10 8 0 0.900420 0.200219 -4.246030 11 52 0 3.590487 0.091483 1.108904 12 52 0 -0.544237 2.881612 1.444047 13 1 0 -1.686009 -0.535851 -2.330478 14 52 0 -0.684724 -2.419432 1.256257 15 1 0 -1.292583 1.187288 -2.492505 16 52 0 5.218522 2.265484 5.250319 17 1 0 -0.897209 -0.362575 -5.752610 18 52 0 5.083890 -2.437704 5.005793 19 48 0 4.231606 -2.480877 2.228542 20 48 0 4.411463 2.500166 2.468229 21 52 0 -3.289277 2.724306 5.537542 22 52 0 0.954901 4.987636 5.600552 23 52 0 0.668654 -4.884234 5.263727 24 52 0 -3.427400 -2.390766 5.351207 25 48 0 1.376114 4.541084 2.774930 26 48 0 -3.069389 2.137257 2.706496 27 48 0 -3.182383 -1.625452 2.563889 28 48 0 1.114603 -4.308216 2.470249 29 48 0 3.514606 4.184133 6.269112 30 48 0 3.286943 -4.303875 5.948538 31 52 0 3.837088 5.074336 1.518952 32 52 0 3.488867 -4.950998 1.118583 33 48 0 -4.048379 0.159555 6.227724 34 52 0 -5.049002 0.340569 1.763201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.695020 0.000000 3 Te 3.104213 5.786081 0.000000 4 C 4.298394 1.864083 7.289543 0.000000 5 Cd 4.707462 7.117950 2.915380 8.905436 0.000000 6 C 5.497784 2.819905 8.572462 1.546259 9.889600 7 Cd 4.801629 7.213714 2.908493 8.360799 4.860451 8 O 6.640597 4.027349 9.645923 2.454095 11.118605 9 Cd 4.789201 6.995379 2.907583 8.244025 4.827166 10 O 5.740391 3.109356 8.840691 2.480934 9.810783 11 Te 2.918211 3.912553 4.486666 5.746261 4.071506 12 Te 2.971467 4.032401 4.407562 4.802990 6.308196 13 H 4.561398 2.453838 7.370410 1.095678 9.205624 14 Te 2.956707 3.593468 4.418185 4.577561 6.288385 15 H 4.565178 2.473132 7.459056 1.096117 9.189473 16 Te 6.236847 8.344269 5.001869 10.084189 2.808466 17 H 7.437198 4.769030 10.487652 3.286727 11.830508 18 Te 6.201000 8.115837 5.021787 9.939397 2.816158 19 Cd 4.485683 5.674349 4.921379 7.453744 3.877584 20 Cd 4.484208 5.967629 4.861885 7.622742 3.798570 21 Te 6.224073 8.152330 4.925896 8.781137 7.447327 22 Te 6.327696 8.449135 5.005312 9.606384 5.704562 23 Te 6.317698 8.077511 5.018715 9.402493 5.671197 24 Te 6.209108 7.943562 4.928029 8.655469 7.427858 25 Cd 4.593494 6.115121 4.848243 7.214455 5.637687 26 Cd 4.415457 5.653792 4.737785 5.991055 7.453388 27 Cd 4.414290 5.439127 4.756518 5.858951 7.454785 28 Cd 4.615591 5.673500 4.894933 6.989528 5.639949 29 Cd 6.838833 9.098620 5.210786 10.601493 4.364103 30 Cd 6.833913 8.797177 5.243945 10.436036 4.345242 31 Te 5.811557 6.703911 6.614707 7.900117 6.292618 32 Te 5.855028 6.244769 6.700412 7.646181 6.372820 33 Cd 6.706338 8.655054 5.082488 9.297426 7.739076 34 Te 5.756430 6.222881 6.469591 5.978050 9.322006 6 7 8 9 10 6 C 0.000000 7 Cd 9.767543 0.000000 8 O 1.400326 10.807274 0.000000 9 Cd 9.535186 4.930644 10.332507 0.000000 10 O 1.241341 10.115666 2.310651 10.026428 0.000000 11 Te 6.337822 6.470635 7.658151 6.441166 5.993630 12 Te 6.116567 4.062805 7.184617 6.529046 6.453982 13 H 2.180533 8.500486 2.544258 7.947157 3.301629 14 Te 5.703361 6.541443 6.383391 4.072637 6.296858 15 H 2.146992 8.143996 2.918265 8.616904 2.976309 16 Te 10.931999 5.709146 12.279668 7.445583 10.634471 17 H 1.965674 11.627224 0.993253 11.263833 2.412051 18 Te 10.674515 7.493071 11.821774 5.703967 10.490772 19 Cd 7.994486 7.632030 9.111472 5.750239 7.759198 20 Cd 8.317573 5.749903 9.701514 7.555122 7.918236 21 Te 10.305230 2.816587 11.072032 5.756155 10.938138 22 Te 10.838009 2.821069 12.007874 7.523591 10.948859 23 Te 10.416107 7.535343 11.137782 2.825015 10.786142 24 Te 10.065930 5.764424 10.579413 2.817075 10.842057 25 Cd 8.280912 3.841012 9.511954 7.627279 8.268209 26 Cd 7.516048 3.829142 8.217783 5.761865 8.237058 27 Cd 7.276650 5.780488 7.726529 3.847441 8.147230 28 Cd 7.798257 7.671133 8.525721 3.861780 8.091988 29 Cd 11.661908 4.379440 12.957945 7.798081 11.544425 30 Cd 11.315136 7.841626 12.260215 4.396582 11.397876 31 Te 8.525372 6.382689 9.870601 9.468439 8.100374 32 Te 7.966746 9.554457 8.755383 6.419043 7.874908 33 Cd 10.826843 4.364527 11.439019 4.359839 11.584118 34 Te 7.433206 6.303658 7.684619 6.303470 8.457315 11 12 13 14 15 11 Te 0.000000 12 Te 4.999308 0.000000 13 H 6.329637 5.218212 0.000000 14 Te 4.960225 5.306229 4.173142 0.000000 15 H 6.165655 4.350540 1.774892 5.237474 0.000000 16 Te 4.952585 6.933736 10.629605 8.529319 10.173903 17 H 8.211331 7.901975 3.516137 7.307533 3.631347 18 Te 4.879834 8.523905 10.162158 6.880135 10.489253 19 Cd 2.877787 7.223599 7.719194 5.011927 8.140047 20 Cd 2.885051 5.074782 8.332116 7.186268 7.672592 21 Te 8.595100 4.931196 8.666305 7.181304 8.416108 22 Te 7.147973 4.894822 10.019209 8.742192 9.219078 23 Te 7.110374 8.738960 9.062275 4.895579 10.043354 24 Te 8.567931 7.167741 8.092061 4.928662 8.881652 25 Cd 5.241950 2.865805 7.824133 7.416347 6.790859 26 Cd 7.147827 2.919629 5.867739 5.343522 5.575760 27 Cd 7.136989 5.341113 5.232704 2.928925 6.086868 28 Cd 5.228825 7.449729 6.717228 2.877301 7.786144 29 Cd 6.586600 6.438324 11.103044 9.293555 10.433412 30 Cd 6.544721 9.305891 10.366792 6.429834 11.062375 31 Te 5.005775 4.899965 8.763385 8.756275 7.583829 32 Te 5.043514 8.815987 7.626853 4.883303 8.577923 33 Cd 9.195609 6.524735 8.905459 6.533056 9.202882 34 Te 8.667809 5.181859 5.369920 5.188595 5.739220 16 17 18 19 20 16 Te 0.000000 17 H 12.859755 0.000000 18 Te 4.711464 12.482906 0.000000 19 Cd 5.712537 9.720634 2.905404 0.000000 20 Cd 2.906277 10.196052 5.592312 4.990048 0.000000 21 Te 8.525002 11.946479 9.850839 9.726618 8.292908 22 Te 5.070624 12.686582 8.516921 8.825300 5.286471 23 Te 8.474665 12.010704 5.054340 5.261474 8.738009 24 Te 9.820530 11.567636 8.518425 8.271610 9.678872 25 Cd 5.105879 10.096178 8.211445 7.600020 3.670526 26 Cd 8.670463 9.084273 9.627719 8.652174 7.493438 27 Cd 9.640098 8.716710 8.657593 7.470706 8.642706 28 Cd 8.233132 9.339748 5.067843 3.621229 7.564612 29 Cd 2.760884 13.588910 6.921514 7.827046 4.252859 30 Cd 6.882949 13.036788 2.756880 4.249010 7.724771 31 Te 4.870432 10.239589 8.375161 7.598711 2.803103 32 Te 8.493561 9.354388 4.896034 2.808055 7.628406 33 Cd 9.553308 12.398827 9.572732 9.566791 9.548884 34 Te 11.013052 8.615058 10.995849 9.711168 9.729405 21 22 23 24 25 21 Te 0.000000 22 Te 4.810372 0.000000 23 Te 8.580797 9.881761 0.000000 24 Te 5.120328 8.585310 4.796112 0.000000 25 Cd 5.718267 2.891534 9.774008 8.818248 0.000000 26 Cd 2.899620 5.717965 8.355461 5.256012 5.054261 27 Cd 5.270146 8.370864 5.721824 2.900842 7.671414 28 Cd 8.846400 9.810054 2.886899 5.710194 8.858404 29 Cd 6.997080 2.764901 9.557486 9.605379 4.112161 30 Cd 9.633842 9.586015 2.767891 7.007081 9.589388 31 Te 8.512155 4.997396 11.101146 11.098951 2.813935 32 Te 11.152611 11.193099 5.014008 8.503214 9.864423 33 Cd 2.762342 6.981154 6.972768 2.767315 7.781047 34 Te 4.798383 8.506899 8.499637 4.792032 7.742740 26 27 28 29 30 26 Cd 0.000000 27 Cd 3.767105 0.000000 28 Cd 7.688024 5.066564 0.000000 29 Cd 7.760858 9.608831 9.607880 0.000000 30 Cd 9.612594 7.777016 4.100923 8.497111 0.000000 31 Te 7.598428 9.759714 9.815762 4.843601 10.386277 32 Te 9.786498 7.593006 2.806653 10.487099 4.877295 33 Cd 4.155571 4.166520 7.793328 8.567245 8.591106 34 Te 2.834918 2.826766 7.752492 10.412089 10.419975 31 32 33 34 31 Te 0.000000 32 Te 10.039367 0.000000 33 Cd 10.416726 10.441798 0.000000 34 Te 10.071285 10.065357 4.578862 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.041261 0.082876 1.959530 2 16 0 0.424888 0.350904 4.613607 3 52 0 -0.074917 0.033862 -1.142122 4 6 0 0.302964 1.634997 5.959358 5 48 0 0.047341 -2.814718 -1.750472 6 6 0 0.632642 1.028534 7.342988 7 48 0 -2.616284 1.249246 -1.865739 8 8 0 1.190175 1.963590 8.223748 9 48 0 2.307726 1.441022 -2.034843 10 8 0 0.417139 -0.145712 7.683038 11 52 0 0.192758 -2.809216 2.318432 12 52 0 -2.662345 1.292810 2.196571 13 1 0 0.990476 2.458392 5.736071 14 52 0 2.637153 1.496840 2.024065 15 1 0 -0.712865 2.043299 6.012786 16 52 0 -2.238814 -4.444192 -1.674363 17 1 0 1.059944 1.651568 9.157682 18 52 0 2.468190 -4.253549 -1.749626 19 48 0 2.690301 -3.413785 1.022889 20 48 0 -2.293030 -3.653049 1.121634 21 52 0 -2.816559 4.058650 -1.883017 22 52 0 -5.028651 -0.212384 -1.815195 23 52 0 4.839172 0.192254 -2.149167 24 52 0 2.297341 4.258062 -2.044337 25 48 0 -4.385794 -0.641331 0.971148 26 48 0 -2.035548 3.832692 0.900284 27 48 0 1.726540 3.990745 0.787202 28 48 0 4.460007 -0.273706 0.674536 29 48 0 -4.242367 -2.758983 -2.550904 30 48 0 4.244489 -2.429668 -2.807268 31 52 0 -4.803191 -3.114444 2.246969 32 52 0 5.221325 -2.646270 1.966293 33 48 0 -0.313899 4.852085 -2.741904 34 52 0 -0.202303 5.829569 1.730014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0113261 0.0112011 0.0084673 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3256.5724500531 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. Warning! Te atom 22 may be hypervalent but has no d functions. Warning! Te atom 23 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12058 LenP2D= 29491. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7530 S= 0.5015 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -969.010882666 A.U. after 21 cycles Convg = 0.7675D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7528 S= 0.5014 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7528, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12058 LenP2D= 29491. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000565398 0.006372991 0.005343323 2 16 0.005183906 -0.007895710 -0.012489929 3 52 0.001910749 -0.001637225 0.015543340 4 6 -0.002752827 -0.005322229 -0.016488117 5 48 -0.008490563 -0.000022213 -0.000962693 6 6 0.008651135 -0.000025886 0.006738768 7 48 0.003362368 -0.005952766 -0.001607264 8 8 0.000437045 0.012983218 0.000816083 9 48 0.003927240 0.006758963 -0.000022922 10 8 -0.010825310 0.001113912 0.000183971 11 52 0.006534171 -0.000035729 0.001345603 12 52 -0.008766239 0.001097208 0.003020499 13 1 0.000679003 0.000911324 0.000290730 14 52 -0.009230879 -0.000816699 -0.000538722 15 1 0.000062329 0.000359355 0.002245541 16 52 0.014716063 0.000629357 0.012663436 17 1 -0.000352201 -0.008367923 0.005833782 18 52 0.014322118 -0.002456947 0.012441477 19 48 -0.003458162 -0.003496140 -0.011746578 20 48 -0.003593030 0.004975957 -0.011502366 21 52 -0.007528773 0.010845607 0.014334448 22 52 -0.004356373 0.011960804 0.014009049 23 52 -0.005830997 -0.012226790 0.012275362 24 52 -0.007358883 -0.012027445 0.012607690 25 48 0.006254329 0.000728021 -0.012040205 26 48 -0.000188902 -0.004181679 -0.013427962 27 48 -0.001975799 0.006671977 -0.012252891 28 48 0.007504191 -0.001997322 -0.012057246 29 48 -0.002456496 -0.002841438 -0.008211461 30 48 -0.001994610 0.003669544 -0.007826597 31 52 -0.000844828 0.000024301 0.003927934 32 52 -0.000776306 0.000241014 0.004198215 33 48 0.003400255 0.000488197 -0.009377958 34 52 0.004401674 -0.000527608 0.002733660 ------------------------------------------------------------------- Cartesian Forces: Max 0.016488117 RMS 0.007278898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018623123 RMS 0.003607092 Search for a local minimum. Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.19D-02 DEPred=-3.61D-02 R= 1.16D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6869D+00 Trust test= 1.16D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.00237 0.00266 0.00489 0.00636 Eigenvalues --- 0.01295 0.01337 0.01344 0.01353 0.01445 Eigenvalues --- 0.01495 0.01651 0.01829 0.02103 0.02136 Eigenvalues --- 0.02649 0.02871 0.02979 0.03246 0.03408 Eigenvalues --- 0.03416 0.03764 0.04427 0.04844 0.04978 Eigenvalues --- 0.05471 0.05628 0.05707 0.05871 0.06006 Eigenvalues --- 0.06379 0.06415 0.06557 0.06674 0.06809 Eigenvalues --- 0.06892 0.06909 0.07048 0.07082 0.07162 Eigenvalues --- 0.07213 0.07229 0.07271 0.07332 0.07436 Eigenvalues --- 0.07529 0.07605 0.07619 0.07711 0.07744 Eigenvalues --- 0.07788 0.07808 0.07949 0.08016 0.08216 Eigenvalues --- 0.08290 0.08385 0.08400 0.08504 0.08843 Eigenvalues --- 0.08960 0.09403 0.09624 0.09899 0.10736 Eigenvalues --- 0.10819 0.11273 0.11517 0.11985 0.12217 Eigenvalues --- 0.12230 0.12423 0.12607 0.12858 0.13917 Eigenvalues --- 0.13949 0.13981 0.15226 0.15597 0.15871 Eigenvalues --- 0.16235 0.16303 0.16346 0.18224 0.18516 Eigenvalues --- 0.19061 0.22792 0.24750 0.25518 0.28241 Eigenvalues --- 0.31953 0.37225 0.38136 0.44121 0.57273 Eigenvalues --- 0.90602 RFO step: Lambda=-1.85057778D-02 EMin= 2.01272900D-03 Quartic linear search produced a step of 1.38583. Iteration 1 RMS(Cart)= 0.16255456 RMS(Int)= 0.01226366 Iteration 2 RMS(Cart)= 0.01753753 RMS(Int)= 0.00149613 Iteration 3 RMS(Cart)= 0.00047547 RMS(Int)= 0.00141985 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00141985 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00141985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.09285 0.01312 0.13969 0.06295 0.20264 5.29549 R2 5.86611 0.00822 0.17083 0.07254 0.24465 6.11076 R3 5.51462 0.00691 0.11804 0.00142 0.11996 5.63458 R4 5.61526 0.00601 0.08712 0.00869 0.09611 5.71137 R5 5.58737 0.00557 0.07358 0.01950 0.09352 5.68088 R6 3.52261 0.00330 0.03608 -0.02198 0.01410 3.53671 R7 5.50927 0.00185 0.04446 -0.00484 0.03857 5.54784 R8 5.49626 0.00262 0.05931 -0.00156 0.05728 5.55353 R9 5.49454 0.00230 0.05499 -0.00413 0.05038 5.54492 R10 2.92201 -0.01400 -0.13349 0.00945 -0.12404 2.79797 R11 2.07053 -0.00105 -0.01078 -0.00026 -0.01104 2.05949 R12 2.07136 0.00035 0.00089 -0.00127 -0.00038 2.07098 R13 5.30723 0.00600 0.12056 0.00060 0.12169 5.42892 R14 5.32177 0.00567 0.11411 0.00334 0.11794 5.43971 R15 2.64623 -0.00606 -0.08523 0.03651 -0.04872 2.59751 R16 2.34580 -0.01003 -0.07644 0.02957 -0.04687 2.29892 R17 5.32258 0.00567 0.11706 -0.00488 0.11307 5.43565 R18 5.33105 0.00512 0.10706 0.00078 0.10852 5.43957 R19 1.87698 -0.00720 -0.05808 0.01682 -0.04125 1.83572 R20 5.33851 0.00520 0.11006 0.00168 0.11231 5.45082 R21 5.32350 0.00545 0.11433 -0.00559 0.10959 5.43309 R22 5.43823 0.00244 0.04975 -0.01241 0.03648 5.47471 R23 5.45196 0.00277 0.05171 -0.00981 0.04102 5.49298 R24 5.41559 0.00416 0.07237 -0.00293 0.06884 5.48443 R25 5.51730 -0.00248 -0.04361 -0.02878 -0.07358 5.44372 R26 5.53487 -0.00066 -0.01848 -0.01525 -0.03479 5.50008 R27 5.43731 0.00553 0.08889 0.00655 0.09478 5.53209 R28 5.49207 0.01069 0.16649 0.03827 0.20445 5.69652 R29 5.21731 0.00178 0.05541 -0.01483 0.04225 5.25956 R30 5.49042 0.01016 0.16341 0.03905 0.20205 5.69247 R31 5.20975 0.00166 0.05248 -0.01477 0.03914 5.24889 R32 5.30645 0.00006 0.00800 -0.01152 -0.00435 5.30210 R33 5.29710 -0.00023 0.00775 -0.01156 -0.00468 5.29241 R34 5.47949 0.01028 0.16911 0.03436 0.20264 5.68212 R35 5.22007 0.00186 0.04434 -0.00688 0.03954 5.25961 R36 5.46421 0.01063 0.16084 0.03876 0.19925 5.66345 R37 5.22491 0.00178 0.05278 -0.01133 0.04318 5.26808 R38 5.45545 0.01031 0.15930 0.03489 0.19379 5.64924 R39 5.23056 0.00230 0.06011 -0.01386 0.04775 5.27831 R40 5.48180 0.01020 0.16552 0.03234 0.19702 5.67882 R41 5.22947 0.00223 0.04981 -0.00725 0.04467 5.27414 R42 5.31757 -0.00105 -0.01046 -0.02140 -0.03294 5.28463 R43 5.35722 -0.00232 -0.03756 -0.01832 -0.05727 5.29994 R44 5.34181 -0.00317 -0.04429 -0.02241 -0.06821 5.27361 R45 5.30381 -0.00140 -0.01080 -0.02048 -0.03211 5.27170 A1 3.00653 -0.00344 -0.02204 -0.02399 -0.04608 2.96044 A2 1.54085 0.00190 0.00934 0.01073 0.01989 1.56073 A3 1.58126 0.00150 0.00447 0.01572 0.02023 1.60148 A4 1.37553 -0.00428 -0.04030 -0.02776 -0.06816 1.30736 A5 1.68019 0.00014 0.00408 0.00083 0.00449 1.68469 A6 1.62290 0.00000 0.00498 -0.00231 0.00305 1.62596 A7 1.63305 0.00087 0.01837 0.00338 0.02162 1.65467 A8 2.02747 0.00071 0.00249 0.00490 0.00697 2.03444 A9 2.01051 0.00107 0.01131 0.00754 0.01804 2.02855 A10 2.21725 -0.00205 -0.02067 -0.01298 -0.03318 2.18407 A11 2.44990 -0.01862 -0.07020 -0.07368 -0.14388 2.30603 A12 1.79503 -0.00065 -0.01059 -0.01326 -0.02326 1.77176 A13 1.84907 -0.00076 -0.01566 -0.01224 -0.02748 1.82159 A14 1.84260 -0.00125 -0.02293 -0.01349 -0.03559 1.80701 A15 1.97472 0.00075 0.01480 0.01139 0.02467 1.99939 A16 1.95459 0.00080 0.01509 0.01013 0.02343 1.97802 A17 2.02350 0.00062 0.01111 0.01012 0.01895 2.04245 A18 1.94108 0.00486 0.10596 -0.05746 0.04853 1.98962 A19 1.90658 -0.00180 -0.03228 0.00703 -0.02566 1.88092 A20 1.93094 -0.00298 -0.02973 -0.01018 -0.04083 1.89010 A21 1.92124 -0.00087 -0.02550 0.02211 -0.00319 1.91806 A22 1.87557 0.00081 -0.02197 0.04350 0.02164 1.89720 A23 1.88759 -0.00012 0.00196 -0.00310 -0.00238 1.88520 A24 2.12600 0.00156 0.00816 0.00818 0.01482 2.14082 A25 2.13554 0.00169 0.00967 0.00921 0.01741 2.15295 A26 1.98593 -0.00329 -0.01910 -0.01470 -0.03074 1.95519 A27 1.96688 -0.01076 -0.11176 0.01590 -0.09598 1.87090 A28 2.18845 0.00728 0.04430 0.01834 0.06252 2.25097 A29 2.12760 0.00347 0.06710 -0.03347 0.03352 2.16111 A30 2.07198 0.00185 0.00916 0.01175 0.01963 2.09161 A31 2.12495 0.00172 0.01108 0.00798 0.01731 2.14226 A32 2.04440 -0.00362 -0.02292 -0.01581 -0.03559 2.00881 A33 1.90650 0.00367 -0.02897 0.07334 0.04437 1.95088 A34 2.13270 0.00175 0.01110 0.00850 0.01812 2.15082 A35 2.07370 0.00191 0.01018 0.01125 0.02026 2.09396 A36 2.03219 -0.00384 -0.02637 -0.01858 -0.04230 1.98990 A37 1.77000 -0.00026 -0.00777 0.00057 -0.00788 1.76212 A38 1.76616 -0.00024 -0.00534 -0.00047 -0.00649 1.75967 A39 2.09390 0.00191 0.02589 0.00883 0.03528 2.12918 A40 1.81136 -0.00053 -0.00433 0.00004 -0.00546 1.80590 A41 1.69459 0.00097 0.00506 0.00910 0.01300 1.70758 A42 2.12513 0.00168 0.02604 0.00512 0.03131 2.15644 A43 1.69614 0.00047 -0.00186 0.00381 0.00089 1.69703 A44 1.82524 -0.00108 -0.01223 -0.00483 -0.01777 1.80747 A45 2.12099 0.00191 0.02816 0.00799 0.03657 2.15756 A46 1.45385 0.00016 0.00295 0.00045 0.00356 1.45741 A47 1.80080 -0.00490 -0.03023 -0.02048 -0.05287 1.74792 A48 1.69687 -0.00590 -0.04542 -0.04222 -0.08650 1.61037 A49 1.48903 -0.00014 0.00124 -0.00262 -0.00110 1.48794 A50 1.78825 -0.00471 -0.02818 -0.01858 -0.04931 1.73894 A51 1.69674 -0.00587 -0.04445 -0.04142 -0.08470 1.61204 A52 2.00862 -0.00133 -0.00976 -0.00502 -0.01431 1.99431 A53 2.18167 0.00185 0.01606 0.01433 0.02935 2.21101 A54 2.05839 -0.00068 -0.01005 -0.01011 -0.01982 2.03858 A55 2.05176 -0.00189 -0.01398 -0.00999 -0.02363 2.02813 A56 2.15176 0.00228 0.01938 0.01853 0.03730 2.18906 A57 2.04344 -0.00051 -0.00783 -0.00826 -0.01591 2.02753 A58 1.46785 -0.00013 0.00292 -0.00337 -0.00006 1.46778 A59 1.79670 -0.00505 -0.02681 -0.01890 -0.04928 1.74742 A60 1.64768 -0.00633 -0.05064 -0.04223 -0.09059 1.55709 A61 1.47466 -0.00039 -0.00486 -0.00187 -0.00603 1.46863 A62 1.80211 -0.00495 -0.03025 -0.02081 -0.05350 1.74861 A63 1.62738 -0.00526 -0.03952 -0.03628 -0.07465 1.55273 A64 1.48476 0.00019 0.00438 0.00524 0.01026 1.49502 A65 1.80886 -0.00520 -0.03459 -0.02285 -0.05879 1.75008 A66 1.62226 -0.00509 -0.03864 -0.03372 -0.07096 1.55131 A67 1.47594 0.00041 0.00864 0.00277 0.01161 1.48755 A68 1.79157 -0.00520 -0.02913 -0.01984 -0.05188 1.73968 A69 1.65104 -0.00614 -0.04964 -0.04173 -0.08869 1.56235 A70 2.03267 -0.00154 -0.00862 -0.00800 -0.01591 2.01676 A71 2.08116 0.00261 0.01947 0.01998 0.03911 2.12027 A72 2.13448 -0.00120 -0.01333 -0.01384 -0.02773 2.10674 A73 2.02211 -0.00119 -0.00898 -0.00364 -0.01242 2.00969 A74 2.24164 0.00015 0.00540 0.00745 0.01335 2.25500 A75 1.98256 0.00099 0.00269 -0.00474 -0.00278 1.97978 A76 2.01473 -0.00170 -0.01279 -0.00798 -0.02065 1.99407 A77 2.24617 0.00057 0.00843 0.00961 0.01882 2.26499 A78 1.98219 0.00106 0.00431 -0.00235 0.00097 1.98315 A79 2.02934 -0.00191 -0.01454 -0.01179 -0.02571 2.00363 A80 2.06707 0.00290 0.02267 0.02136 0.04302 2.11010 A81 2.15434 -0.00123 -0.01242 -0.01301 -0.02570 2.12865 A82 2.32415 0.01048 0.07660 0.06516 0.14446 2.46861 A83 2.31027 0.01045 0.07700 0.06499 0.14446 2.45474 A84 1.42430 0.00208 0.02769 0.01026 0.03603 1.46032 A85 1.40193 0.00242 0.03285 0.01518 0.04639 1.44832 A86 2.36722 0.01102 0.07799 0.06477 0.14493 2.51216 A87 1.45597 0.00202 0.02514 0.01031 0.03401 1.48998 D1 1.17158 0.00028 -0.00645 0.05655 0.04995 1.22153 D2 -2.90885 0.00038 -0.00158 0.03347 0.03166 -2.87719 D3 -0.88148 0.00105 0.00070 0.03790 0.03865 -0.84283 D4 1.34789 -0.00083 -0.01617 0.02463 0.00879 1.35668 D5 2.19168 -0.00024 -0.00138 -0.02569 -0.02675 2.16493 D6 -2.01503 -0.00001 0.00371 -0.02405 -0.02032 -2.03536 D7 0.14035 -0.00034 -0.00413 -0.02579 -0.02960 0.11075 D8 -0.00344 -0.00024 -0.00527 -0.00167 -0.00685 -0.01029 D9 2.07303 -0.00001 -0.00018 -0.00003 -0.00042 2.07261 D10 -2.05477 -0.00034 -0.00802 -0.00177 -0.00970 -2.06447 D11 -2.04094 -0.00097 -0.00898 -0.00638 -0.01491 -2.05585 D12 0.03553 -0.00075 -0.00388 -0.00474 -0.00848 0.02705 D13 2.19091 -0.00108 -0.01172 -0.00648 -0.01776 2.17316 D14 2.01841 0.00099 0.00933 0.00659 0.01559 2.03400 D15 -2.18830 0.00122 0.01443 0.00823 0.02202 -2.16628 D16 -0.03292 0.00089 0.00658 0.00649 0.01274 -0.02018 D17 -1.93241 0.00374 0.03210 0.02631 0.05877 -1.87363 D18 2.18623 0.00185 0.00887 0.01667 0.02585 2.21208 D19 1.09967 0.00096 0.01456 0.00503 0.01950 1.11916 D20 -1.06489 -0.00093 -0.00867 -0.00461 -0.01343 -1.07831 D21 2.78304 0.00115 0.02263 0.00367 0.02643 2.80948 D22 0.61849 -0.00074 -0.00060 -0.00597 -0.00649 0.61200 D23 -0.59227 -0.00026 -0.00971 -0.00042 -0.01029 -0.60256 D24 -2.75682 -0.00214 -0.03294 -0.01006 -0.04321 -2.80004 D25 -2.19977 -0.00173 -0.00966 -0.01070 -0.02056 -2.22032 D26 1.89795 -0.00375 -0.03831 -0.01977 -0.05779 1.84016 D27 1.06157 0.00136 0.01029 0.00935 0.01927 1.08084 D28 -1.12389 -0.00065 -0.01836 0.00028 -0.01796 -1.14186 D29 -0.65720 0.00112 0.00291 0.00896 0.01177 -0.64544 D30 -2.84267 -0.00090 -0.02574 -0.00011 -0.02547 -2.86814 D31 2.75005 0.00217 0.03466 0.01001 0.04354 2.79358 D32 0.56458 0.00015 0.00601 0.00094 0.00630 0.57088 D33 -1.99399 0.00095 0.01603 -0.00198 0.01192 -1.98207 D34 2.10299 -0.00096 -0.00971 -0.01059 -0.02209 2.08090 D35 1.12394 0.00049 0.01331 -0.00192 0.01122 1.13516 D36 -1.06227 -0.00142 -0.01244 -0.01054 -0.02279 -1.08505 D37 2.84552 0.00121 0.02803 0.00166 0.02979 2.87532 D38 0.65932 -0.00070 0.00229 -0.00695 -0.00422 0.65510 D39 -0.55951 0.00013 -0.00443 0.00031 -0.00329 -0.56281 D40 -2.74572 -0.00178 -0.03018 -0.00830 -0.03730 -2.78302 D41 3.09145 0.00019 -0.01285 0.01799 0.00491 3.09636 D42 -1.06759 0.00105 0.00278 0.01310 0.01469 -1.05289 D43 1.00841 -0.00203 -0.03490 0.00748 -0.02600 0.98241 D44 1.44414 -0.00028 -0.00179 0.00425 0.00264 1.44678 D45 -1.39577 0.00043 0.00661 -0.00443 0.00145 -1.39433 D46 -0.54242 0.00064 0.01600 0.02115 0.03773 -0.50468 D47 2.90086 0.00136 0.02440 0.01247 0.03654 2.93740 D48 -2.86864 -0.00175 -0.02756 -0.01421 -0.04158 -2.91021 D49 0.57464 -0.00103 -0.01916 -0.02289 -0.04277 0.53187 D50 1.40528 -0.00062 -0.01798 0.00696 -0.01019 1.39509 D51 -1.42070 0.00019 -0.00401 -0.00460 -0.00891 -1.42961 D52 -2.92423 -0.00147 -0.03237 -0.01039 -0.04231 -2.96654 D53 0.53298 -0.00066 -0.01840 -0.02194 -0.04103 0.49195 D54 -0.63165 0.00111 0.01514 0.02649 0.04241 -0.58924 D55 2.82556 0.00192 0.02912 0.01494 0.04369 2.86925 D56 1.41168 -0.00060 -0.00452 -0.00280 -0.00709 1.40459 D57 -1.40214 0.00075 0.01872 -0.00355 0.01469 -1.38745 D58 -0.52897 0.00048 0.01328 0.01542 0.02919 -0.49979 D59 2.94039 0.00182 0.03651 0.01466 0.05097 2.99136 D60 -2.83096 -0.00205 -0.03359 -0.02164 -0.05514 -2.88610 D61 0.63841 -0.00071 -0.01036 -0.02240 -0.03336 0.60505 D62 2.62636 0.00019 0.00535 -0.01252 -0.00747 2.61889 D63 -0.53940 -0.00031 -0.02730 0.02299 -0.00455 -0.54395 D64 0.51078 -0.00017 -0.00703 0.00176 -0.00528 0.50550 D65 -2.65498 -0.00068 -0.03968 0.03726 -0.00237 -2.65735 D66 -1.54104 -0.00002 0.01821 -0.03167 -0.01325 -1.55429 D67 1.57638 -0.00052 -0.01444 0.00384 -0.01033 1.56605 D68 -1.06893 0.00081 -0.00116 -0.00357 -0.00541 -1.07434 D69 0.60457 -0.00478 -0.04470 -0.04508 -0.08804 0.51653 D70 1.79481 0.00087 -0.00475 0.00790 0.00248 1.79729 D71 -2.81487 -0.00472 -0.04828 -0.03362 -0.08015 -2.89503 D72 1.02835 -0.00041 0.00733 0.00885 0.01692 1.04527 D73 -0.65365 0.00537 0.05123 0.05082 0.10025 -0.55340 D74 -1.83369 -0.00044 0.01123 -0.00247 0.00952 -1.82417 D75 2.76750 0.00534 0.05514 0.03949 0.09284 2.86034 D76 2.76345 0.00596 0.12799 0.16170 0.28959 3.05304 D77 -0.35493 0.00638 0.15935 0.12682 0.28627 -0.06866 D78 -1.01895 0.00067 -0.00025 -0.00884 -0.01003 -1.02898 D79 0.60736 -0.00542 -0.04950 -0.05138 -0.09800 0.50937 D80 1.82152 0.00080 -0.00786 0.00620 -0.00253 1.81899 D81 -2.83535 -0.00529 -0.05712 -0.03634 -0.09050 -2.92585 D82 1.01654 -0.00023 0.01063 0.01048 0.02192 1.03845 D83 -0.58992 0.00486 0.05016 0.04649 0.09446 -0.49546 D84 -1.81418 -0.00035 0.01907 -0.00556 0.01413 -1.80004 D85 2.86255 0.00473 0.05860 0.03045 0.08668 2.94923 D86 -1.02137 0.00043 -0.00641 -0.00616 -0.01277 -1.03414 D87 0.58164 -0.00438 -0.04267 -0.03791 -0.07861 0.50303 D88 1.79974 0.00010 -0.02309 -0.00030 -0.02307 1.77668 D89 -2.88043 -0.00471 -0.05935 -0.03205 -0.08891 -2.96934 D90 1.01544 -0.00097 -0.00433 0.00388 0.00023 1.01567 D91 -0.61657 0.00483 0.04251 0.04456 0.08427 -0.53230 D92 -1.81700 -0.00067 0.01130 -0.00149 0.01007 -1.80693 D93 2.83418 0.00513 0.05814 0.03919 0.09411 2.92828 D94 -1.66241 -0.00096 -0.00257 -0.00566 -0.00763 -1.67005 D95 1.19288 -0.00180 -0.02008 -0.01086 -0.03069 1.16220 D96 0.26065 -0.00062 -0.00335 -0.00207 -0.00607 0.25458 D97 3.11595 -0.00146 -0.02086 -0.00727 -0.02913 3.08682 D98 1.64287 0.00138 0.00780 0.01070 0.01753 1.66040 D99 -1.20401 0.00199 0.01911 0.01124 0.02983 -1.17418 D100 -0.28228 0.00106 0.00998 0.00658 0.01678 -0.26550 D101 -3.12916 0.00167 0.02130 0.00712 0.02908 -3.10008 D102 -1.66253 -0.00149 -0.00646 -0.00773 -0.01298 -1.67551 D103 1.20500 -0.00220 -0.01835 -0.01724 -0.03499 1.17001 D104 0.21442 0.00011 0.00842 0.00609 0.01413 0.22855 D105 3.08196 -0.00060 -0.00346 -0.00342 -0.00788 3.07407 D106 1.73545 0.00078 0.00567 0.00321 0.00786 1.74332 D107 -1.09655 0.00084 0.00921 0.00811 0.01650 -1.08005 D108 -0.20297 0.00012 -0.00200 -0.00522 -0.00724 -0.21021 D109 -3.03498 0.00018 0.00155 -0.00032 0.00140 -3.03358 D110 -1.72976 -0.00061 -0.00355 -0.00246 -0.00457 -1.73433 D111 1.08891 -0.00076 -0.00358 -0.00615 -0.00892 1.08000 D112 0.22533 -0.00087 -0.00914 -0.00263 -0.01179 0.21354 D113 3.04401 -0.00101 -0.00916 -0.00633 -0.01613 3.02787 D114 1.63968 0.00127 0.00321 0.00559 0.00727 1.64695 D115 -1.24063 0.00245 0.02248 0.02130 0.04330 -1.19732 D116 -0.24743 0.00055 0.00097 0.00049 0.00219 -0.24523 D117 -3.12774 0.00173 0.02024 0.01620 0.03823 -3.08951 D118 -0.41474 -0.00236 -0.02047 -0.01234 -0.03137 -0.44611 D119 2.45064 -0.00243 -0.02646 -0.00819 -0.03312 2.41752 D120 -2.20376 0.00204 0.00581 0.00445 0.01301 -2.19075 D121 0.66162 0.00197 -0.00017 0.00860 0.01126 0.67288 D122 -0.88156 0.00177 0.02515 0.03200 0.05608 -0.82548 D123 0.59799 0.00010 0.01388 0.02086 0.03917 0.63716 D124 0.43492 0.00190 0.01300 0.00660 0.01850 0.45342 D125 -2.44174 0.00223 0.02486 0.00722 0.03064 -2.41110 D126 2.21506 -0.00254 -0.01301 -0.01010 -0.02545 2.18961 D127 -0.66160 -0.00221 -0.00116 -0.00948 -0.01331 -0.67491 D128 0.90678 -0.00184 -0.02570 -0.03384 -0.05870 0.84807 D129 -0.60766 0.00010 -0.01331 -0.02014 -0.03797 -0.64563 D130 -1.43489 0.00302 0.02763 0.02255 0.05038 -1.38451 D131 1.41299 0.00208 0.00986 0.01811 0.02790 1.44089 D132 1.42925 -0.00270 -0.02226 -0.02015 -0.04273 1.38652 D133 -1.41893 -0.00187 -0.01001 -0.01931 -0.02923 -1.44816 D134 -0.43869 -0.00190 -0.01532 -0.00555 -0.01956 -0.45825 D135 2.43945 -0.00204 -0.01748 -0.00753 -0.02354 2.41591 D136 -2.22914 0.00263 0.00718 0.00992 0.02106 -2.20808 D137 0.64901 0.00249 0.00502 0.00794 0.01708 0.66609 D138 -0.86341 0.00223 0.03423 0.04322 0.07702 -0.78639 D139 0.61921 0.00039 0.02343 0.02922 0.05807 0.67728 D140 0.42039 0.00174 0.01011 0.00353 0.01286 0.43325 D141 -2.43806 0.00182 0.01695 0.00757 0.02331 -2.41475 D142 2.21836 -0.00280 -0.01739 -0.01434 -0.03365 2.18471 D143 -0.64009 -0.00272 -0.01055 -0.01030 -0.02320 -0.66328 D144 0.87434 -0.00181 -0.02791 -0.03258 -0.05920 0.81514 D145 -0.61092 -0.00001 -0.01176 -0.02150 -0.03765 -0.64857 D146 -0.40630 -0.00219 -0.01615 -0.00845 -0.02366 -0.42997 D147 2.45961 -0.00276 -0.03106 -0.01937 -0.04880 2.41081 D148 -2.21182 0.00264 0.01555 0.01175 0.02972 -2.18210 D149 0.65409 0.00206 0.00064 0.00083 0.00459 0.65868 D150 -0.87656 0.00147 0.02298 0.02867 0.05021 -0.82635 D151 0.61813 0.00027 0.01616 0.02523 0.04575 0.66388 D152 0.44007 0.00252 0.02492 0.01268 0.03627 0.47635 D153 -2.42790 0.00264 0.02359 0.01334 0.03569 -2.39221 D154 2.22554 -0.00219 0.00013 -0.00378 -0.00820 2.21734 D155 -0.64243 -0.00207 -0.00121 -0.00313 -0.00878 -0.65121 D156 0.86709 -0.00194 -0.03108 -0.03975 -0.07026 0.79683 D157 -0.62429 -0.00069 -0.02630 -0.03222 -0.06377 -0.68806 D158 -1.37743 0.00253 0.02316 0.02340 0.04634 -1.33109 D159 1.47346 0.00178 0.01173 0.01470 0.02589 1.49935 D160 1.31072 -0.00137 -0.01398 -0.01841 -0.03178 1.27894 D161 -1.52705 -0.00099 -0.00878 -0.01370 -0.02179 -1.54884 D162 -1.30523 0.00108 0.00817 0.01508 0.02265 -1.28259 D163 1.51836 0.00053 0.00551 0.01053 0.01502 1.53339 D164 1.37901 -0.00252 -0.02409 -0.02277 -0.04744 1.33157 D165 -1.48132 -0.00121 -0.00356 -0.00659 -0.00986 -1.49119 Item Value Threshold Converged? Maximum Force 0.018623 0.000450 NO RMS Force 0.003607 0.000300 NO Maximum Displacement 1.201684 0.001800 NO RMS Displacement 0.166388 0.001200 NO Predicted change in Energy=-3.374595D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.847534 0.205766 1.485109 2 16 0 0.597972 -0.101712 -1.289021 3 52 0 0.789682 0.089731 4.716186 4 6 0 -0.842867 0.153805 -2.455802 5 48 0 3.653197 -0.046762 5.349060 6 6 0 -0.511084 -0.072474 -3.880920 7 48 0 -0.518994 2.597608 5.512729 8 8 0 -1.654988 -0.519085 -4.498490 9 48 0 -0.647072 -2.403943 5.288130 10 8 0 0.544553 0.106463 -4.458482 11 52 0 3.814230 0.129469 1.196367 12 52 0 -0.449697 2.933984 1.393091 13 1 0 -1.642449 -0.520454 -2.149554 14 52 0 -0.591103 -2.407544 1.113444 15 1 0 -1.202900 1.182148 -2.337819 16 52 0 5.325123 2.285850 5.479081 17 1 0 -1.533112 -0.614286 -5.457523 18 52 0 5.194971 -2.472532 5.191794 19 48 0 4.406484 -2.489357 2.284541 20 48 0 4.560101 2.575831 2.577758 21 52 0 -3.385088 2.814421 5.401850 22 52 0 0.889133 5.102303 5.684253 23 52 0 0.600344 -5.003185 5.198960 24 52 0 -3.516778 -2.477334 5.128716 25 48 0 1.451753 4.633753 2.778095 26 48 0 -3.009244 2.188939 2.484889 27 48 0 -3.130775 -1.597076 2.281476 28 48 0 1.208017 -4.362426 2.342919 29 48 0 3.454532 4.186158 6.276669 30 48 0 3.227450 -4.317625 5.854758 31 52 0 3.978220 5.173445 1.707516 32 52 0 3.674132 -4.965345 1.186638 33 48 0 -4.093745 0.158890 5.840650 34 52 0 -4.912529 0.393576 1.474931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.802252 0.000000 3 Te 3.233678 6.011315 0.000000 4 C 4.288466 1.871547 7.355728 0.000000 5 Cd 4.781802 7.307635 2.935793 9.009478 0.000000 6 C 5.542339 2.819362 8.696466 1.480622 10.125928 7 Cd 4.879552 7.402550 2.938803 8.341136 4.942333 8 O 6.526215 3.943441 9.552870 2.298890 11.197060 9 Cd 4.848443 7.078793 2.934244 8.157751 4.904317 10 O 5.952136 3.176739 9.177957 2.436780 10.289559 11 Te 2.981690 4.071229 4.640970 5.918402 4.159549 12 Te 3.022325 4.184111 4.546295 4.764237 6.431818 13 H 4.465220 2.436257 7.309307 1.089836 9.192250 14 Te 3.006194 3.535901 4.595943 4.400388 6.444207 15 H 4.446614 2.447737 7.410988 1.095917 9.174966 16 Te 6.350383 8.593813 5.096585 10.273855 2.872860 17 H 7.385126 4.709635 10.459223 3.174386 12.000088 18 Te 6.309755 8.291812 5.118396 10.091525 2.878570 19 Cd 4.535296 5.742470 5.064173 7.550686 3.990612 20 Cd 4.538088 6.149771 4.996962 7.771422 3.921809 21 Te 6.329379 8.314828 5.032174 8.676663 7.597803 22 Te 6.450629 8.705923 5.106166 9.682353 5.853655 23 Te 6.402106 8.131318 5.119249 9.341991 5.823106 24 Te 6.286662 7.985117 5.030467 8.461537 7.573953 25 Cd 4.652307 6.300397 4.984243 7.261467 5.776109 26 Cd 4.450536 5.701007 4.880287 5.765882 7.588805 27 Cd 4.439751 5.374767 4.913564 5.544539 7.604986 28 Cd 4.661992 5.631769 5.062519 6.901463 5.800064 29 Cd 6.752703 9.153438 5.130034 10.534874 4.337918 30 Cd 6.724501 8.701819 5.163705 10.277480 4.321720 31 Te 5.876095 6.944969 6.712899 8.110049 6.373150 32 Te 5.900774 6.264708 6.806729 7.737981 6.443497 33 Cd 6.587046 8.538871 5.011692 8.910631 7.765247 34 Te 5.763132 6.184687 6.566068 5.663065 9.411398 6 7 8 9 10 6 C 0.000000 7 Cd 9.765758 0.000000 8 O 1.374544 10.546505 0.000000 9 Cd 9.461803 5.008230 10.017311 0.000000 10 O 1.216538 10.332568 2.287114 10.135015 0.000000 11 Te 6.672927 6.595417 7.922396 6.562310 6.532123 12 Te 6.071058 4.133929 6.934489 6.610882 6.574519 13 H 2.116199 8.348356 2.348970 7.736760 3.241473 14 Te 5.513858 6.664117 6.015974 4.175062 6.217419 15 H 2.105670 8.006395 2.786948 8.445359 2.950915 16 Te 11.279744 5.852523 12.495661 7.595902 11.240940 17 H 1.955449 11.475675 0.971422 10.929638 2.415420 18 Te 10.983328 7.645831 12.026617 5.843240 11.018414 19 Cd 8.248437 7.781950 9.307682 5.879393 8.192750 20 Cd 8.628149 5.866152 9.913583 7.697981 8.469420 21 Te 10.137252 2.876421 10.588779 5.894149 10.954508 22 Te 10.965011 2.878496 11.906335 7.672065 11.311597 23 Te 10.391891 7.689176 10.919442 2.884450 10.926015 24 Te 9.797504 5.906709 9.999205 2.875068 10.727758 25 Cd 8.387120 3.938014 9.442048 7.761090 8.584137 26 Cd 7.202660 3.941595 7.611503 5.876444 8.073200 27 Cd 6.867483 5.904047 7.021962 3.982434 7.863658 28 Cd 7.752107 7.840430 8.353020 3.993904 8.165183 29 Cd 11.706351 4.346953 12.819928 7.824947 11.847166 30 Cd 11.259723 7.872311 12.060550 4.358344 11.538345 31 Te 8.882800 6.429581 10.131754 9.572404 8.688147 32 Te 8.193679 9.669314 8.971591 6.485045 8.208830 33 Cd 10.363296 4.339783 10.644482 4.330468 11.295515 34 Te 6.948026 6.361188 6.864859 6.368730 8.066446 11 12 13 14 15 11 Te 0.000000 12 Te 5.107355 0.000000 13 H 6.433734 5.089807 0.000000 14 Te 5.084316 5.350712 3.913259 0.000000 15 H 6.226572 4.189980 1.768474 5.017111 0.000000 16 Te 5.027367 7.103798 10.706002 8.722870 10.243885 17 H 8.568634 7.790694 3.311104 6.876101 3.615075 18 Te 4.963900 8.690389 10.220388 7.079252 10.534920 19 Cd 2.897092 7.334154 7.754185 5.133618 8.143179 20 Cd 2.906760 5.160406 8.390833 7.315268 7.701781 21 Te 8.759294 4.970007 8.436936 7.312024 8.205409 22 Te 7.309336 4.990807 9.969596 8.915223 9.170489 23 Te 7.259060 8.864868 8.895261 4.984810 9.915295 24 Te 8.717940 7.255636 7.766319 4.968587 8.631048 25 Cd 5.326513 2.902235 7.773137 7.518257 6.718135 26 Cd 7.243031 2.880693 5.539585 5.371771 5.247382 27 Cd 7.238198 5.339280 4.796693 2.910514 5.725266 28 Cd 5.318275 7.542400 6.562639 2.927457 7.646184 29 Cd 6.511188 6.376541 10.914790 9.300696 10.243298 30 Cd 6.466960 9.274359 10.109572 6.380424 10.816369 31 Te 5.072460 4.971972 8.881970 8.871472 7.690201 32 Te 5.096750 8.913361 7.691117 4.973925 8.602263 33 Cd 9.170948 6.384435 8.385328 6.418844 8.734494 34 Te 8.735197 5.135877 4.966464 5.162525 5.377755 16 17 18 19 20 16 Te 0.000000 17 H 13.230854 0.000000 18 Te 4.768823 12.732955 0.000000 19 Cd 5.818211 9.936511 3.012327 0.000000 20 Cd 3.014470 10.576853 5.720334 5.075993 0.000000 21 Te 8.726576 11.537410 10.080348 9.927552 8.435547 22 Te 5.258566 12.754836 8.727021 9.031230 5.432254 23 Te 8.690917 11.720695 5.245461 5.412936 8.943817 24 Te 10.049373 10.930431 8.711979 8.418288 9.862953 25 Cd 5.273611 10.211598 8.386711 7.727401 3.733230 26 Cd 8.856424 8.550961 9.816609 8.770383 7.579795 27 Cd 9.838903 7.963071 8.863094 7.589892 8.755028 28 Cd 8.425298 9.077953 5.252009 3.707019 7.709153 29 Cd 2.783240 13.623953 6.967369 7.836185 4.182987 30 Cd 6.938822 12.819726 2.777594 4.180806 7.748189 31 Te 4.937312 10.733610 8.490091 7.696421 2.800625 32 Te 8.586657 9.496946 4.956646 2.805753 7.719424 33 Cd 9.662803 11.610484 9.676035 9.587128 9.559138 34 Te 11.154525 7.777863 11.144111 9.788298 9.783107 21 22 23 24 25 21 Te 0.000000 22 Te 4.856246 0.000000 23 Te 8.777231 10.121255 0.000000 24 Te 5.300435 8.784735 4.830688 0.000000 25 Cd 5.795610 2.996971 9.972766 8.987730 0.000000 26 Cd 3.006851 5.824171 8.492465 5.387163 5.095447 27 Cd 5.409502 8.521751 5.833913 3.005101 7.750447 28 Cd 9.053221 10.042276 2.989450 5.799821 9.009996 29 Cd 7.030460 2.787750 9.682554 9.711801 4.056043 30 Cd 9.736368 9.707309 2.793162 7.028401 9.630480 31 Te 8.569213 5.036066 11.276702 11.243399 2.796505 32 Te 11.319247 11.372876 5.054536 8.569677 9.980701 33 Cd 2.783268 7.020745 7.006658 2.790953 7.756042 34 Te 4.859450 8.576117 8.566515 4.851844 7.757668 26 27 28 29 30 26 Cd 0.000000 27 Cd 3.793423 0.000000 28 Cd 7.792678 5.145489 0.000000 29 Cd 7.755442 9.631906 9.674683 0.000000 30 Cd 9.622253 7.784392 4.051312 8.517271 0.000000 31 Te 7.637816 9.833982 9.950407 4.703843 10.384781 32 Te 9.876070 7.671419 2.789663 10.474094 4.733963 33 Cd 4.069198 4.083925 7.796480 8.566532 8.581334 34 Te 2.804610 2.790673 7.799618 10.365715 10.374852 31 32 33 34 31 Te 0.000000 32 Te 10.156714 0.000000 33 Cd 10.362681 10.404688 0.000000 34 Te 10.096864 10.125803 4.448031 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.072039 0.116080 1.935295 2 16 0 0.640530 0.511442 4.650645 3 52 0 -0.095687 -0.031596 -1.290652 4 6 0 0.585976 2.035368 5.735708 5 48 0 -0.206596 -2.930737 -1.739606 6 6 0 0.915340 1.775615 7.155669 7 48 0 -2.571814 1.403361 -1.958672 8 8 0 1.490076 2.919879 7.655379 9 48 0 2.427331 1.184248 -2.165805 10 8 0 0.718610 0.772777 7.815653 11 52 0 -0.023722 -2.825278 2.414583 12 52 0 -2.544933 1.609670 2.170018 13 1 0 1.282038 2.764145 5.320829 14 52 0 2.797864 1.382688 1.988045 15 1 0 -0.422562 2.460685 5.681036 16 52 0 -2.647508 -4.435089 -1.560173 17 1 0 1.661741 2.850135 8.608966 18 52 0 2.115673 -4.630799 -1.684611 19 48 0 2.442951 -3.669865 1.151515 20 48 0 -2.627229 -3.475774 1.297507 21 52 0 -2.586906 4.279044 -2.022076 22 52 0 -5.169895 0.171499 -1.823651 23 52 0 4.935523 -0.239413 -2.212852 24 52 0 2.705201 4.045579 -2.205674 25 48 0 -4.483598 -0.245254 1.063761 26 48 0 -1.731270 4.037586 0.850334 27 48 0 2.057523 3.898231 0.725099 28 48 0 4.511912 -0.624160 0.721314 29 48 0 -4.482551 -2.484555 -2.318104 30 48 0 4.021315 -2.845378 -2.631093 31 52 0 -5.092860 -2.656325 2.342814 32 52 0 5.049831 -3.052238 1.985158 33 48 0 0.060387 4.766495 -2.729754 34 52 0 0.269220 5.864593 1.575539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0111235 0.0109853 0.0082171 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3231.1581023494 Hartrees. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. Warning! Te atom 22 may be hypervalent but has no d functions. Warning! Te atom 23 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12042 LenP2D= 29465. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5014 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -969.048792041 A.U. after 20 cycles Convg = 0.3385D-08 -V/T = 2.2243 = 0.0000 = 0.0000 = 0.5000 = 0.7528 S= 0.5014 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7528, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12042 LenP2D= 29465. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000443657 0.006042896 0.000414498 2 16 0.007356355 -0.006866135 -0.006981002 3 52 0.001060029 -0.001683970 0.010082200 4 6 -0.003683017 0.008386702 0.024378669 5 48 -0.002434788 0.000142262 -0.002132643 6 6 -0.010673992 -0.006573441 0.006133760 7 48 0.000511463 -0.001777664 -0.002398738 8 8 -0.012166830 -0.002825546 -0.002935651 9 48 0.000936904 0.002481393 -0.001369600 10 8 0.023221441 0.005131823 -0.015090572 11 52 0.000801583 -0.000080863 0.003008718 12 52 -0.001838832 -0.000959311 0.002584100 13 1 -0.002150734 0.000176694 0.000945252 14 52 -0.002861510 -0.000288734 0.001283689 15 1 -0.001342624 0.000323900 0.001339833 16 52 0.004468969 -0.000711890 0.006585528 17 1 0.001222597 -0.002293478 -0.012494423 18 52 0.004449091 -0.000436876 0.006846222 19 48 -0.002091066 -0.000058367 -0.005026455 20 48 -0.002241033 0.001037621 -0.005065689 21 52 -0.001977509 0.003561891 0.007286275 22 52 -0.001746522 0.003230454 0.006737563 23 52 -0.002229437 -0.003314236 0.005582997 24 52 -0.001667068 -0.004345997 0.006217300 25 48 0.001228087 -0.001044344 -0.005285903 26 48 0.001086079 -0.000770252 -0.004224651 27 48 0.000598070 0.001793739 -0.003886009 28 48 0.002196562 0.000617104 -0.005217487 29 48 -0.002340983 -0.003205584 -0.008647083 30 48 -0.002258484 0.004060677 -0.008185675 31 52 0.000359742 0.000338252 0.003313552 32 52 0.000255525 -0.000360819 0.003388806 33 48 0.004082931 0.000300198 -0.008796889 34 52 -0.000574655 -0.000028100 0.001609505 ------------------------------------------------------------------- Cartesian Forces: Max 0.024378669 RMS 0.005586386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028071871 RMS 0.003366429 Search for a local minimum. Step number 7 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.79D-02 DEPred=-3.37D-02 R= 1.12D+00 SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.4270D+00 3.1712D+00 Trust test= 1.12D+00 RLast= 1.06D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00237 0.00314 0.00479 0.00636 Eigenvalues --- 0.01037 0.01133 0.01192 0.01334 0.01359 Eigenvalues --- 0.01375 0.01701 0.01738 0.02083 0.02121 Eigenvalues --- 0.02586 0.02806 0.02899 0.03152 0.03233 Eigenvalues --- 0.03422 0.03438 0.03851 0.04799 0.04955 Eigenvalues --- 0.05323 0.05487 0.05583 0.05724 0.06000 Eigenvalues --- 0.06279 0.06443 0.06564 0.06638 0.06779 Eigenvalues --- 0.06848 0.06905 0.06989 0.07096 0.07145 Eigenvalues --- 0.07179 0.07204 0.07216 0.07321 0.07436 Eigenvalues --- 0.07496 0.07581 0.07609 0.07724 0.07771 Eigenvalues --- 0.07781 0.07818 0.07948 0.08008 0.08211 Eigenvalues --- 0.08302 0.08383 0.08408 0.08519 0.08804 Eigenvalues --- 0.08987 0.09323 0.09651 0.09864 0.10709 Eigenvalues --- 0.10737 0.11150 0.11843 0.12023 0.12179 Eigenvalues --- 0.12249 0.12374 0.12615 0.12947 0.13658 Eigenvalues --- 0.14153 0.14590 0.15301 0.15779 0.15936 Eigenvalues --- 0.16426 0.16673 0.16705 0.17862 0.18057 Eigenvalues --- 0.18952 0.22830 0.25220 0.26050 0.29784 Eigenvalues --- 0.32596 0.37227 0.38184 0.44964 0.57999 Eigenvalues --- 0.95537 RFO step: Lambda=-1.54624701D-02 EMin= 2.11086159D-03 Quartic linear search produced a step of 0.37109. Iteration 1 RMS(Cart)= 0.09493424 RMS(Int)= 0.00446020 Iteration 2 RMS(Cart)= 0.00645640 RMS(Int)= 0.00150128 Iteration 3 RMS(Cart)= 0.00006751 RMS(Int)= 0.00150095 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00150095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.29549 0.00500 0.07520 0.05343 0.12862 5.42411 R2 6.11076 0.00317 0.09079 0.07693 0.16896 6.27972 R3 5.63458 0.00072 0.04451 0.00020 0.04525 5.67982 R4 5.71137 0.00094 0.03566 -0.00016 0.03560 5.74697 R5 5.68088 0.00172 0.03470 0.01685 0.05200 5.73288 R6 3.53671 0.00318 0.00523 0.00414 0.00938 3.54609 R7 5.54784 -0.00057 0.01431 -0.00592 0.00753 5.55537 R8 5.55353 -0.00014 0.02125 -0.00216 0.01885 5.57238 R9 5.54492 -0.00057 0.01870 -0.00538 0.01282 5.55774 R10 2.79797 0.02484 -0.04603 0.08064 0.03461 2.83258 R11 2.05949 0.00173 -0.00410 -0.00146 -0.00556 2.05393 R12 2.07098 0.00089 -0.00014 -0.00205 -0.00219 2.06879 R13 5.42892 -0.00039 0.04516 0.00194 0.04758 5.47649 R14 5.43971 -0.00041 0.04377 0.00283 0.04697 5.48668 R15 2.59751 0.01770 -0.01808 0.03447 0.01639 2.61390 R16 2.29892 0.02807 -0.01739 0.02644 0.00905 2.30797 R17 5.43565 -0.00021 0.04196 -0.00259 0.04012 5.47577 R18 5.43957 -0.00038 0.04027 0.00081 0.04157 5.48114 R19 1.83572 0.01271 -0.01531 0.01631 0.00100 1.83672 R20 5.45082 -0.00048 0.04168 0.00113 0.04315 5.49397 R21 5.43309 -0.00035 0.04067 -0.00336 0.03798 5.47107 R22 5.47471 -0.00059 0.01354 -0.01251 0.00037 5.47508 R23 5.49298 -0.00042 0.01522 -0.00956 0.00496 5.49794 R24 5.48443 -0.00006 0.02555 -0.00598 0.01896 5.50339 R25 5.44372 -0.00104 -0.02730 -0.01063 -0.03887 5.40485 R26 5.50008 -0.00062 -0.01291 -0.00612 -0.01977 5.48030 R27 5.53209 0.00049 0.03517 0.00239 0.03692 5.56902 R28 5.69652 0.00312 0.07587 0.03541 0.11097 5.80750 R29 5.25956 -0.00156 0.01568 -0.01135 0.00607 5.26564 R30 5.69247 0.00282 0.07498 0.03551 0.10995 5.80243 R31 5.24889 -0.00152 0.01453 -0.01197 0.00425 5.25315 R32 5.30210 -0.00039 -0.00161 -0.00502 -0.00763 5.29447 R33 5.29241 -0.00060 -0.00174 -0.00581 -0.00850 5.28391 R34 5.68212 0.00277 0.07520 0.03339 0.10794 5.79006 R35 5.25961 -0.00095 0.01467 -0.00713 0.00961 5.26922 R36 5.66345 0.00316 0.07394 0.03462 0.10791 5.77137 R37 5.26808 -0.00144 0.01602 -0.01157 0.00621 5.27430 R38 5.64924 0.00271 0.07191 0.03037 0.10155 5.75079 R39 5.27831 -0.00137 0.01772 -0.01184 0.00757 5.28588 R40 5.67882 0.00262 0.07311 0.02925 0.10182 5.78064 R41 5.27414 -0.00094 0.01658 -0.00714 0.01150 5.28564 R42 5.28463 -0.00035 -0.01222 -0.00627 -0.01965 5.26498 R43 5.29994 0.00008 -0.02125 -0.00032 -0.02303 5.27691 R44 5.27361 -0.00016 -0.02531 -0.00071 -0.02748 5.24612 R45 5.27170 -0.00067 -0.01191 -0.00729 -0.02020 5.25150 A1 2.96044 -0.00277 -0.01710 -0.02523 -0.04243 2.91802 A2 1.56073 0.00150 0.00738 0.00786 0.01400 1.57473 A3 1.60148 0.00130 0.00751 0.01932 0.02785 1.62934 A4 1.30736 -0.00285 -0.02529 -0.02680 -0.05207 1.25529 A5 1.68469 0.00008 0.00167 0.00083 0.00190 1.68658 A6 1.62596 -0.00006 0.00113 -0.00187 -0.00027 1.62569 A7 1.65467 0.00009 0.00802 0.00066 0.00862 1.66329 A8 2.03444 0.00057 0.00259 0.00509 0.00740 2.04183 A9 2.02855 0.00055 0.00670 0.00670 0.01275 2.04130 A10 2.18407 -0.00116 -0.01231 -0.01171 -0.02329 2.16077 A11 2.30603 -0.01641 -0.05339 -0.07126 -0.12465 2.18137 A12 1.77176 -0.00053 -0.00863 -0.01294 -0.02082 1.75094 A13 1.82159 -0.00040 -0.01020 -0.01219 -0.02237 1.79921 A14 1.80701 -0.00049 -0.01321 -0.01140 -0.02419 1.78282 A15 1.99939 0.00060 0.00916 0.01009 0.01800 2.01739 A16 1.97802 0.00052 0.00870 0.00890 0.01627 1.99430 A17 2.04245 -0.00006 0.00703 0.00785 0.01325 2.05569 A18 1.98962 -0.00296 0.01801 -0.01529 0.00270 1.99232 A19 1.88092 0.00102 -0.00952 0.00589 -0.00375 1.87717 A20 1.89010 0.00037 -0.01515 0.00285 -0.01258 1.87753 A21 1.91806 0.00126 -0.00118 0.00240 0.00128 1.91933 A22 1.89720 0.00185 0.00803 0.00672 0.01481 1.91201 A23 1.88520 -0.00156 -0.00088 -0.00211 -0.00327 1.88193 A24 2.14082 0.00104 0.00550 0.00652 0.01040 2.15122 A25 2.15295 0.00119 0.00646 0.00767 0.01256 2.16551 A26 1.95519 -0.00217 -0.01141 -0.01113 -0.01941 1.93577 A27 1.87090 0.01236 -0.03562 0.05428 0.01805 1.88895 A28 2.25097 -0.00426 0.02320 -0.02395 -0.00138 2.24959 A29 2.16111 -0.00811 0.01244 -0.03158 -0.01974 2.14137 A30 2.09161 0.00152 0.00728 0.01063 0.01636 2.10797 A31 2.14226 0.00069 0.00642 0.00549 0.01041 2.15267 A32 2.00881 -0.00212 -0.01321 -0.01145 -0.02170 1.98711 A33 1.95088 0.00123 0.01647 -0.01725 -0.00078 1.95010 A34 2.15082 0.00080 0.00672 0.00621 0.01159 2.16241 A35 2.09396 0.00148 0.00752 0.00975 0.01586 2.10982 A36 1.98990 -0.00229 -0.01570 -0.01400 -0.02690 1.96299 A37 1.76212 0.00005 -0.00292 0.00125 -0.00230 1.75982 A38 1.75967 -0.00008 -0.00241 0.00024 -0.00289 1.75678 A39 2.12918 0.00040 0.01309 0.00525 0.01895 2.14813 A40 1.80590 -0.00033 -0.00203 0.00108 -0.00196 1.80394 A41 1.70758 0.00084 0.00482 0.01133 0.01498 1.72257 A42 2.15644 0.00009 0.01162 0.00076 0.01277 2.16921 A43 1.69703 0.00052 0.00033 0.00575 0.00488 1.70190 A44 1.80747 -0.00053 -0.00659 -0.00335 -0.01050 1.79698 A45 2.15756 0.00046 0.01357 0.00508 0.01925 2.17681 A46 1.45741 0.00014 0.00132 0.00051 0.00203 1.45943 A47 1.74792 -0.00389 -0.01962 -0.01740 -0.03939 1.70853 A48 1.61037 -0.00455 -0.03210 -0.03819 -0.06812 1.54225 A49 1.48794 -0.00021 -0.00041 -0.00336 -0.00367 1.48427 A50 1.73894 -0.00379 -0.01830 -0.01589 -0.03702 1.70192 A51 1.61204 -0.00451 -0.03143 -0.03801 -0.06721 1.54483 A52 1.99431 -0.00050 -0.00531 -0.00158 -0.00621 1.98810 A53 2.21101 0.00157 0.01089 0.01363 0.02374 2.23475 A54 2.03858 -0.00109 -0.00735 -0.01321 -0.02055 2.01802 A55 2.02813 -0.00102 -0.00877 -0.00713 -0.01550 2.01263 A56 2.18906 0.00198 0.01384 0.01834 0.03180 2.22086 A57 2.02753 -0.00099 -0.00590 -0.01199 -0.01793 2.00960 A58 1.46778 -0.00027 -0.00002 -0.00422 -0.00381 1.46397 A59 1.74742 -0.00395 -0.01829 -0.01540 -0.03755 1.70987 A60 1.55709 -0.00442 -0.03362 -0.03751 -0.06760 1.48949 A61 1.46863 0.00001 -0.00224 -0.00100 -0.00281 1.46583 A62 1.74861 -0.00366 -0.01985 -0.01702 -0.03955 1.70906 A63 1.55273 -0.00413 -0.02770 -0.03303 -0.05842 1.49431 A64 1.49502 0.00029 0.00381 0.00487 0.00903 1.50405 A65 1.75008 -0.00369 -0.02182 -0.01864 -0.04229 1.70779 A66 1.55131 -0.00392 -0.02633 -0.03079 -0.05467 1.49664 A67 1.48755 0.00010 0.00431 0.00147 0.00611 1.49365 A68 1.73968 -0.00391 -0.01925 -0.01559 -0.03811 1.70158 A69 1.56235 -0.00427 -0.03291 -0.03725 -0.06636 1.49600 A70 2.01676 -0.00077 -0.00590 -0.00558 -0.01085 2.00592 A71 2.12027 0.00219 0.01451 0.02023 0.03449 2.15476 A72 2.10674 -0.00150 -0.01029 -0.01756 -0.02842 2.07833 A73 2.00969 -0.00033 -0.00461 -0.00088 -0.00508 2.00460 A74 2.25500 0.00061 0.00496 0.00896 0.01418 2.26918 A75 1.97978 -0.00030 -0.00103 -0.01058 -0.01233 1.96745 A76 1.99407 -0.00081 -0.00766 -0.00521 -0.01255 1.98152 A77 2.26499 0.00102 0.00699 0.01227 0.01980 2.28479 A78 1.98315 -0.00025 0.00036 -0.00848 -0.00904 1.97411 A79 2.00363 -0.00104 -0.00954 -0.00925 -0.01815 1.98548 A80 2.11010 0.00235 0.01596 0.02164 0.03672 2.14682 A81 2.12865 -0.00145 -0.00954 -0.01667 -0.02654 2.10211 A82 2.46861 0.00859 0.05361 0.06098 0.11607 2.58468 A83 2.45474 0.00846 0.05361 0.06088 0.11583 2.57057 A84 1.46032 0.00076 0.01337 0.00867 0.02023 1.48055 A85 1.44832 0.00098 0.01722 0.01285 0.02854 1.47686 A86 2.51216 0.00851 0.05378 0.05961 0.11395 2.62611 A87 1.48998 0.00046 0.01262 0.00618 0.01751 1.50749 D1 1.22153 0.00046 0.01854 0.06847 0.08662 1.30815 D2 -2.87719 0.00036 0.01175 0.02978 0.04145 -2.83574 D3 -0.84283 0.00098 0.01434 0.03518 0.05007 -0.79277 D4 1.35668 -0.00019 0.00326 0.02114 0.02433 1.38101 D5 2.16493 -0.00017 -0.00993 -0.04030 -0.04958 2.11535 D6 -2.03536 0.00011 -0.00754 -0.03910 -0.04610 -2.08145 D7 0.11075 -0.00037 -0.01098 -0.04103 -0.05150 0.05925 D8 -0.01029 -0.00003 -0.00254 -0.00059 -0.00302 -0.01331 D9 2.07261 0.00025 -0.00016 0.00061 0.00046 2.07307 D10 -2.06447 -0.00023 -0.00360 -0.00131 -0.00495 -2.06942 D11 -2.05585 -0.00061 -0.00553 -0.00555 -0.01071 -2.06656 D12 0.02705 -0.00033 -0.00315 -0.00435 -0.00723 0.01982 D13 2.17316 -0.00081 -0.00659 -0.00628 -0.01264 2.16052 D14 2.03400 0.00056 0.00578 0.00647 0.01179 2.04580 D15 -2.16628 0.00084 0.00817 0.00767 0.01527 -2.15101 D16 -0.02018 0.00036 0.00473 0.00575 0.00987 -0.01031 D17 -1.87363 0.00234 0.02181 0.02679 0.04956 -1.82407 D18 2.21208 0.00192 0.00959 0.02054 0.03093 2.24301 D19 1.11916 0.00006 0.00723 0.00204 0.00913 1.12829 D20 -1.07831 -0.00036 -0.00498 -0.00422 -0.00950 -1.08781 D21 2.80948 0.00013 0.00981 0.00124 0.01112 2.82060 D22 0.61200 -0.00029 -0.00241 -0.00502 -0.00750 0.60450 D23 -0.60256 -0.00018 -0.00382 -0.00041 -0.00416 -0.60672 D24 -2.80004 -0.00060 -0.01604 -0.00667 -0.02278 -2.82282 D25 -2.22032 -0.00188 -0.00763 -0.01080 -0.01793 -2.23826 D26 1.84016 -0.00220 -0.02145 -0.01661 -0.03739 1.80277 D27 1.08084 0.00060 0.00715 0.00848 0.01526 1.09610 D28 -1.14186 0.00028 -0.00667 0.00266 -0.00420 -1.14606 D29 -0.64544 0.00047 0.00437 0.00782 0.01225 -0.63319 D30 -2.86814 0.00015 -0.00945 0.00200 -0.00720 -2.87534 D31 2.79358 0.00048 0.01616 0.00612 0.02197 2.81555 D32 0.57088 0.00016 0.00234 0.00030 0.00252 0.57340 D33 -1.98207 0.00012 0.00442 -0.00820 -0.00665 -1.98872 D34 2.08090 -0.00041 -0.00820 -0.01485 -0.02582 2.05508 D35 1.13516 -0.00013 0.00416 -0.00307 0.00151 1.13667 D36 -1.08505 -0.00066 -0.00846 -0.00973 -0.01767 -1.10273 D37 2.87532 0.00009 0.01106 -0.00066 0.01044 2.88575 D38 0.65510 -0.00043 -0.00157 -0.00731 -0.00874 0.64636 D39 -0.56281 0.00008 -0.00122 0.00081 -0.00009 -0.56290 D40 -2.78302 -0.00044 -0.01384 -0.00584 -0.01927 -2.80229 D41 3.09636 0.00005 0.00182 0.00136 0.00309 3.09945 D42 -1.05289 0.00046 0.00545 -0.00137 0.00377 -1.04913 D43 0.98241 -0.00064 -0.00965 0.00076 -0.00848 0.97393 D44 1.44678 -0.00013 0.00098 0.00436 0.00547 1.45225 D45 -1.39433 -0.00005 0.00054 -0.00697 -0.00721 -1.40154 D46 -0.50468 0.00040 0.01400 0.02200 0.03667 -0.46801 D47 2.93740 0.00048 0.01356 0.01066 0.02398 2.96138 D48 -2.91021 -0.00078 -0.01543 -0.01235 -0.02766 -2.93787 D49 0.53187 -0.00070 -0.01587 -0.02369 -0.04035 0.49152 D50 1.39509 0.00009 -0.00378 0.01148 0.00823 1.40332 D51 -1.42961 0.00013 -0.00331 -0.00434 -0.00821 -1.43781 D52 -2.96654 -0.00050 -0.01570 -0.00648 -0.02178 -2.98832 D53 0.49195 -0.00047 -0.01523 -0.02230 -0.03822 0.45373 D54 -0.58924 0.00100 0.01574 0.02971 0.04633 -0.54291 D55 2.86925 0.00103 0.01621 0.01389 0.02990 2.89914 D56 1.40459 -0.00033 -0.00263 -0.00211 -0.00407 1.40052 D57 -1.38745 0.00014 0.00545 -0.00624 -0.00087 -1.38832 D58 -0.49979 0.00034 0.01083 0.01548 0.02684 -0.47295 D59 2.99136 0.00081 0.01891 0.01135 0.03004 3.02140 D60 -2.88610 -0.00118 -0.02046 -0.02078 -0.04115 -2.92725 D61 0.60505 -0.00071 -0.01238 -0.02492 -0.03795 0.56710 D62 2.61889 0.00060 -0.00277 0.03349 0.03071 2.64960 D63 -0.54395 -0.00042 -0.00169 -0.03253 -0.03438 -0.57833 D64 0.50550 0.00039 -0.00196 0.03466 0.03275 0.53825 D65 -2.65735 -0.00063 -0.00088 -0.03136 -0.03233 -2.68968 D66 -1.55429 0.00046 -0.00492 0.03187 0.02713 -1.52716 D67 1.56605 -0.00057 -0.00383 -0.03415 -0.03795 1.52810 D68 -1.07434 0.00048 -0.00201 -0.00738 -0.01010 -1.08444 D69 0.51653 -0.00372 -0.03267 -0.04439 -0.07468 0.44185 D70 1.79729 0.00087 0.00092 0.00539 0.00544 1.80273 D71 -2.89503 -0.00333 -0.02974 -0.03162 -0.05914 -2.95417 D72 1.04527 -0.00020 0.00628 0.01199 0.01923 1.06450 D73 -0.55340 0.00412 0.03720 0.04998 0.08483 -0.46857 D74 -1.82417 -0.00056 0.00353 -0.00064 0.00399 -1.82018 D75 2.86034 0.00376 0.03445 0.03734 0.06960 2.92994 D76 3.05304 0.00029 0.10746 -0.04844 0.05931 3.11235 D77 -0.06866 0.00121 0.10623 0.01331 0.11925 0.05059 D78 -1.02898 0.00023 -0.00372 -0.01406 -0.01899 -1.04797 D79 0.50937 -0.00390 -0.03636 -0.05147 -0.08418 0.42519 D80 1.81899 0.00063 -0.00094 0.00322 0.00089 1.81988 D81 -2.92585 -0.00350 -0.03358 -0.03419 -0.06430 -2.99015 D82 1.03845 -0.00016 0.00813 0.01225 0.02138 1.05984 D83 -0.49546 0.00366 0.03505 0.04433 0.07686 -0.41859 D84 -1.80004 -0.00071 0.00524 -0.00642 0.00002 -1.80002 D85 2.94923 0.00311 0.03217 0.02566 0.05550 3.00473 D86 -1.03414 0.00035 -0.00474 -0.00717 -0.01248 -1.04662 D87 0.50303 -0.00329 -0.02917 -0.03614 -0.06313 0.43990 D88 1.77668 0.00055 -0.00856 0.00079 -0.00834 1.76833 D89 -2.96934 -0.00308 -0.03299 -0.02818 -0.05899 -3.02833 D90 1.01567 -0.00051 0.00009 0.00735 0.00836 1.02403 D91 -0.53230 0.00347 0.03127 0.04367 0.07141 -0.46089 D92 -1.80693 -0.00060 0.00374 0.00020 0.00491 -1.80202 D93 2.92828 0.00339 0.03492 0.03652 0.06795 2.99624 D94 -1.67005 -0.00059 -0.00283 -0.00252 -0.00488 -1.67493 D95 1.16220 -0.00093 -0.01139 -0.00968 -0.02081 1.14139 D96 0.25458 -0.00048 -0.00225 0.00100 -0.00189 0.25269 D97 3.08682 -0.00082 -0.01081 -0.00617 -0.01781 3.06901 D98 1.66040 0.00085 0.00651 0.00602 0.01188 1.67228 D99 -1.17418 0.00117 0.01107 0.01154 0.02229 -1.15189 D100 -0.26550 0.00068 0.00623 0.00199 0.00862 -0.25688 D101 -3.10008 0.00099 0.01079 0.00751 0.01902 -3.08106 D102 -1.67551 -0.00083 -0.00482 -0.00470 -0.00852 -1.68403 D103 1.17001 -0.00139 -0.01299 -0.01865 -0.03127 1.13874 D104 0.22855 0.00005 0.00524 0.01118 0.01576 0.24432 D105 3.07407 -0.00052 -0.00293 -0.00278 -0.00699 3.06708 D106 1.74332 0.00023 0.00292 -0.00247 -0.00036 1.74296 D107 -1.08005 0.00040 0.00612 0.00969 0.01518 -1.06487 D108 -0.21021 -0.00004 -0.00269 -0.01289 -0.01518 -0.22539 D109 -3.03358 0.00013 0.00052 -0.00072 0.00036 -3.03322 D110 -1.73433 -0.00034 -0.00170 0.00036 -0.00043 -1.73476 D111 1.08000 -0.00057 -0.00331 -0.00728 -0.01010 1.06990 D112 0.21354 -0.00043 -0.00438 0.00255 -0.00216 0.21138 D113 3.02787 -0.00066 -0.00599 -0.00509 -0.01184 3.01603 D114 1.64695 0.00084 0.00270 0.00450 0.00602 1.65297 D115 -1.19732 0.00165 0.01607 0.02294 0.03875 -1.15857 D116 -0.24523 0.00037 0.00081 -0.00272 -0.00116 -0.24639 D117 -3.08951 0.00118 0.01418 0.01572 0.03158 -3.05793 D118 -0.44611 -0.00135 -0.01164 -0.00747 -0.01785 -0.46396 D119 2.41752 -0.00110 -0.01229 -0.00703 -0.01792 2.39961 D120 -2.19075 0.00206 0.00483 0.00589 0.01412 -2.17664 D121 0.67288 0.00232 0.00418 0.00632 0.01405 0.68693 D122 -0.82548 0.00143 0.02081 0.04227 0.06251 -0.76297 D123 0.63716 0.00069 0.01454 0.03572 0.05421 0.69137 D124 0.45342 0.00117 0.00687 0.00400 0.00984 0.46326 D125 -2.41110 0.00098 0.01137 0.00559 0.01566 -2.39545 D126 2.18961 -0.00229 -0.00944 -0.00911 -0.02163 2.16798 D127 -0.67491 -0.00247 -0.00494 -0.00752 -0.01581 -0.69072 D128 0.84807 -0.00156 -0.02178 -0.04421 -0.06567 0.78240 D129 -0.64563 -0.00048 -0.01409 -0.03400 -0.05201 -0.69765 D130 -1.38451 0.00253 0.01870 0.02402 0.04250 -1.34201 D131 1.44089 0.00228 0.01035 0.01863 0.02872 1.46962 D132 1.38652 -0.00249 -0.01586 -0.02364 -0.03945 1.34707 D133 -1.44816 -0.00216 -0.01085 -0.01887 -0.02942 -1.47758 D134 -0.45825 -0.00095 -0.00726 0.00139 -0.00487 -0.46312 D135 2.41591 -0.00092 -0.00874 -0.00547 -0.01293 2.40298 D136 -2.20808 0.00254 0.00782 0.01271 0.02499 -2.18309 D137 0.66609 0.00257 0.00634 0.00586 0.01693 0.68301 D138 -0.78639 0.00189 0.02858 0.05898 0.08742 -0.69897 D139 0.67728 0.00094 0.02155 0.04842 0.07483 0.75211 D140 0.43325 0.00089 0.00477 0.00002 0.00421 0.43745 D141 -2.41475 0.00078 0.00865 0.00695 0.01449 -2.40025 D142 2.18471 -0.00235 -0.01249 -0.01351 -0.02886 2.15585 D143 -0.66328 -0.00246 -0.00861 -0.00658 -0.01857 -0.68186 D144 0.81514 -0.00130 -0.02197 -0.04197 -0.06341 0.75173 D145 -0.64857 -0.00069 -0.01397 -0.03555 -0.05347 -0.70204 D146 -0.42997 -0.00122 -0.00878 -0.00537 -0.01341 -0.44338 D147 2.41081 -0.00132 -0.01811 -0.01680 -0.03332 2.37749 D148 -2.18210 0.00218 0.01103 0.01101 0.02523 -2.15687 D149 0.65868 0.00208 0.00170 -0.00041 0.00532 0.66400 D150 -0.82635 0.00110 0.01863 0.03801 0.05606 -0.77028 D151 0.66388 0.00081 0.01698 0.03795 0.05880 0.72268 D152 0.47635 0.00135 0.01346 0.00693 0.01926 0.49560 D153 -2.39221 0.00126 0.01325 0.00934 0.02132 -2.37089 D154 2.21734 -0.00222 -0.00304 -0.00554 -0.01355 2.20379 D155 -0.65121 -0.00230 -0.00326 -0.00313 -0.01149 -0.66270 D156 0.79683 -0.00165 -0.02607 -0.05479 -0.08066 0.71617 D157 -0.68806 -0.00112 -0.02367 -0.05024 -0.07865 -0.76671 D158 -1.33109 0.00234 0.01720 0.02675 0.04369 -1.28740 D159 1.49935 0.00190 0.00961 0.01454 0.02358 1.52292 D160 1.27894 -0.00165 -0.01179 -0.02465 -0.03583 1.24311 D161 -1.54884 -0.00148 -0.00808 -0.01402 -0.02151 -1.57035 D162 -1.28259 0.00149 0.00840 0.01972 0.02760 -1.25499 D163 1.53339 0.00118 0.00557 0.01257 0.01740 1.55079 D164 1.33157 -0.00227 -0.01760 -0.02570 -0.04368 1.28789 D165 -1.49119 -0.00154 -0.00366 -0.00786 -0.01129 -1.50248 Item Value Threshold Converged? Maximum Force 0.028072 0.000450 NO RMS Force 0.003366 0.000300 NO Maximum Displacement 0.615682 0.001800 NO RMS Displacement 0.095868 0.001200 NO Predicted change in Energy=-1.222590D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.939144 0.216050 1.476269 2 16 0 0.707716 -0.207124 -1.353233 3 52 0 0.797983 0.089065 4.793926 4 6 0 -0.834983 0.126098 -2.368284 5 48 0 3.663007 -0.048371 5.438150 6 6 0 -0.669586 -0.126777 -3.836452 7 48 0 -0.546860 2.615920 5.502221 8 8 0 -1.902809 -0.475101 -4.357146 9 48 0 -0.666300 -2.419409 5.255520 10 8 0 0.322608 0.021278 -4.533064 11 52 0 3.935725 0.147922 1.253356 12 52 0 -0.391896 2.947865 1.357070 13 1 0 -1.630152 -0.499459 -1.971140 14 52 0 -0.532738 -2.399359 1.032875 15 1 0 -1.118024 1.171130 -2.206141 16 52 0 5.368751 2.288699 5.602946 17 1 0 -1.858917 -0.625753 -5.316346 18 52 0 5.245457 -2.479022 5.305177 19 48 0 4.501758 -2.483262 2.326093 20 48 0 4.634205 2.610505 2.636230 21 52 0 -3.428178 2.863679 5.320539 22 52 0 0.838268 5.156109 5.706465 23 52 0 0.557351 -5.054446 5.148053 24 52 0 -3.548232 -2.526392 5.000543 25 48 0 1.487128 4.673709 2.761359 26 48 0 -2.968576 2.217596 2.360937 27 48 0 -3.092084 -1.584161 2.126261 28 48 0 1.262892 -4.385264 2.264411 29 48 0 3.396019 4.159990 6.211985 30 48 0 3.178038 -4.283438 5.749472 31 52 0 4.055300 5.225345 1.832607 32 52 0 3.786192 -4.973202 1.259433 33 48 0 -4.065446 0.161273 5.577067 34 52 0 -4.847758 0.419307 1.344843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.870317 0.000000 3 Te 3.323085 6.154952 0.000000 4 C 4.235116 1.876509 7.346101 0.000000 5 Cd 4.815168 7.408227 2.939775 9.011258 0.000000 6 C 5.561524 2.840738 8.756927 1.498939 10.236980 7 Cd 4.916896 7.519360 2.948776 8.259968 4.982523 8 O 6.525574 3.988752 9.557964 2.336078 11.274228 9 Cd 4.879122 7.103361 2.941027 8.039307 4.939441 10 O 6.044017 3.211200 9.339343 2.457087 10.516094 11 Te 3.005633 4.164181 4.731228 5.989692 4.198262 12 Te 3.041165 4.302191 4.626070 4.694354 6.486515 13 H 4.358654 2.435754 7.211679 1.086894 9.116940 14 Te 3.033710 3.469601 4.701976 4.247018 6.522106 15 H 4.324843 2.441386 7.337771 1.094758 9.098386 16 Te 6.398965 8.737437 5.136616 10.329747 2.898036 17 H 7.394417 4.740161 10.477962 3.210107 12.103066 18 Te 6.361468 8.371800 5.161054 10.131160 2.903428 19 Cd 4.549802 5.754389 5.140526 7.571442 4.039442 20 Cd 4.553285 6.266750 5.072466 7.818533 3.982914 21 Te 6.392327 8.430580 5.082936 8.563703 7.666732 22 Te 6.504530 8.866829 5.148717 9.659315 5.927711 23 Te 6.434741 8.110849 5.161300 9.234282 5.898309 24 Te 6.330721 7.991406 5.076701 8.288368 7.637674 25 Cd 4.671452 6.431164 5.062135 7.237831 5.847880 26 Cd 4.478738 5.761029 4.963572 5.593936 7.653871 27 Cd 4.462516 5.333066 5.004872 5.312291 7.678445 28 Cd 4.679537 5.554495 5.160834 6.798185 5.885729 29 Cd 6.634598 9.139539 5.033201 10.382421 4.287238 30 Cd 6.596840 8.553785 5.069173 10.072056 4.274098 31 Te 5.910198 7.132153 6.764680 8.219774 6.400462 32 Te 5.922925 6.246482 6.859197 7.779360 6.459938 33 Cd 6.470352 8.423055 4.926608 8.577047 7.732545 34 Te 5.791961 6.207683 6.624170 5.475002 9.455528 6 7 8 9 10 6 C 0.000000 7 Cd 9.733871 0.000000 8 O 1.383217 10.421138 0.000000 9 Cd 9.376574 5.042784 9.884970 0.000000 10 O 1.221326 10.401687 2.286880 10.136631 0.000000 11 Te 6.869534 6.651122 8.121229 6.617185 6.822999 12 Te 6.041788 4.161307 6.830213 6.639340 6.615823 13 H 2.130955 8.168857 2.401657 7.539220 3.263111 14 Te 5.375286 6.717758 5.884912 4.224804 6.129501 15 H 2.131566 7.863364 2.820068 8.292914 2.968527 16 Te 11.462909 5.925510 12.637943 7.662168 11.547444 17 H 1.963051 11.369755 0.971950 10.789063 2.406498 18 Te 11.139577 7.716748 12.184986 5.912266 11.281708 19 Cd 8.382886 7.847164 9.471899 5.940912 8.413445 20 Cd 8.804461 5.920926 10.057873 7.762479 8.757440 21 Te 10.020136 2.897652 10.350448 5.961813 10.919759 22 Te 11.011348 2.900493 11.853282 7.736637 11.466489 23 Te 10.320302 7.757528 10.833818 2.907283 10.933532 24 Te 9.598814 5.975222 9.720162 2.895167 10.600174 25 Cd 8.439620 3.985464 9.416741 7.821152 8.729824 26 Cd 7.013492 3.986356 7.315676 5.931350 7.948771 27 Cd 6.598971 5.959525 6.684232 4.046520 7.654030 28 Cd 7.686983 7.923079 8.316012 4.066092 8.155208 29 Cd 11.656612 4.293508 12.699140 7.791390 11.917671 30 Cd 11.134271 7.844561 11.935751 4.300875 11.507155 31 Te 9.116358 6.438559 10.310537 9.615202 9.029789 32 Te 8.325253 9.714492 9.172982 6.505017 8.396087 33 Cd 10.011452 4.290844 10.186783 4.279896 11.022222 34 Te 6.678409 6.372333 6.479611 6.390328 7.838425 11 12 13 14 15 11 Te 0.000000 12 Te 5.155457 0.000000 13 H 6.464941 4.949172 0.000000 14 Te 5.148244 5.358894 3.719952 0.000000 15 H 6.209304 4.047286 1.763057 4.856148 0.000000 16 Te 5.055237 7.186586 10.682942 8.814250 10.213180 17 H 8.794171 7.710861 3.355396 6.724361 3.667572 18 Te 5.003347 8.764610 10.204776 7.186546 10.499400 19 Cd 2.897289 7.374550 7.746096 5.198615 8.091828 20 Cd 2.909387 5.197283 8.375076 7.373384 7.655618 21 Te 8.839930 4.993513 8.228741 7.380190 8.053101 22 Te 7.382842 5.030595 9.850085 8.989283 9.072843 23 Te 7.324392 8.905594 8.730177 5.017218 9.780024 24 Te 8.786522 7.294164 7.509451 4.985151 8.456588 25 Cd 5.362131 2.912266 7.673047 7.556176 6.612936 26 Cd 7.292438 2.860126 5.285893 5.386402 5.037642 27 Cd 7.290554 5.331222 4.483584 2.900051 5.500750 28 Cd 5.358735 7.572078 6.434988 2.946996 7.518518 29 Cd 6.401247 6.275965 10.674099 9.234899 10.008732 30 Cd 6.358152 9.183102 9.851144 6.290143 10.559368 31 Te 5.111756 5.019024 8.919991 8.934527 7.714365 32 Te 5.123311 8.955962 7.732255 5.032808 8.591528 33 Cd 9.094690 6.250475 7.958810 6.299726 8.383641 34 Te 8.788151 5.123325 4.710930 5.163487 5.204387 16 17 18 19 20 16 Te 0.000000 17 H 13.415072 0.000000 18 Te 4.778601 12.912145 0.000000 19 Cd 5.853294 10.115108 3.070512 0.000000 20 Cd 3.073194 10.764639 5.779290 5.104918 0.000000 21 Te 8.820221 11.304071 10.187081 10.021993 8.501272 22 Te 5.362651 12.736055 8.824940 9.121845 5.505958 23 Te 8.790806 11.617028 5.351246 5.489334 9.037781 24 Te 10.151875 10.625649 8.799092 8.482740 9.946354 25 Cd 5.369347 10.223973 8.470986 7.778154 3.765177 26 Cd 8.945764 8.261758 9.909445 8.826390 7.617902 27 Cd 9.933383 7.604712 8.967768 7.649493 8.806295 28 Cd 8.517375 9.019284 5.361048 3.756550 7.774625 29 Cd 2.786454 13.543268 6.951201 7.775320 4.089013 30 Cd 6.929190 12.696531 2.779845 4.088079 7.703191 31 Te 4.956259 10.969086 8.534195 7.737278 2.796127 32 Te 8.608473 9.695795 4.971763 2.801714 7.754181 33 Cd 9.671126 11.142469 9.681839 9.537262 9.504272 34 Te 11.225111 7.375415 11.223081 9.838760 9.817161 21 22 23 24 25 21 Te 0.000000 22 Te 4.858676 0.000000 23 Te 8.866279 10.229672 0.000000 24 Te 5.400895 8.874713 4.823757 0.000000 25 Cd 5.829737 3.054076 10.059712 9.066986 0.000000 26 Cd 3.063968 5.858283 8.548847 5.459757 5.103540 27 Cd 5.486314 8.584682 5.873031 3.058981 7.780325 28 Cd 9.159324 10.152135 3.043187 5.838556 9.075364 29 Cd 7.003196 2.791038 9.700300 9.715859 3.976757 30 Cd 9.742040 9.725298 2.797169 6.992197 9.592627 31 Te 8.587524 5.035957 11.353499 11.311010 2.786107 32 Te 11.399842 11.448550 5.055035 8.589328 10.030173 33 Cd 2.788354 7.000825 6.982696 2.797040 7.689042 34 Te 4.878147 8.590224 8.581468 4.871350 7.761265 26 27 28 29 30 26 Cd 0.000000 27 Cd 3.810995 0.000000 28 Cd 7.842984 5.179873 0.000000 29 Cd 7.688402 9.580390 9.651680 0.000000 30 Cd 9.566947 7.728401 3.977914 8.458895 0.000000 31 Te 7.659015 9.876270 10.017375 4.555061 10.321259 32 Te 9.927123 7.716714 2.778973 10.396884 4.583238 33 Cd 3.971786 3.987735 7.748282 8.489188 8.500191 34 Te 2.792422 2.776128 7.827487 10.278212 10.292228 31 32 33 34 31 Te 0.000000 32 Te 10.218185 0.000000 33 Cd 10.276786 10.327294 0.000000 34 Te 10.129183 10.179957 4.311649 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.089261 0.113852 1.925120 2 16 0 0.829950 0.543696 4.664706 3 52 0 -0.113956 -0.064624 -1.386941 4 6 0 0.794274 2.202490 5.541300 5 48 0 -0.393591 -2.969484 -1.741724 6 6 0 1.176779 2.139335 6.989236 7 48 0 -2.518601 1.530026 -1.995260 8 8 0 1.724735 3.358371 7.345584 9 48 0 2.492012 1.010106 -2.225705 10 8 0 0.982650 1.242491 7.795228 11 52 0 -0.184416 -2.833074 2.449104 12 52 0 -2.433150 1.796870 2.156603 13 1 0 1.467011 2.869407 5.008396 14 52 0 2.896012 1.264218 1.972055 15 1 0 -0.219781 2.604212 5.447458 16 52 0 -2.924982 -4.361922 -1.514145 17 1 0 1.968065 3.382365 8.286277 18 52 0 1.827264 -4.838313 -1.669832 19 48 0 2.232263 -3.834244 1.203470 20 48 0 -2.844226 -3.325261 1.377798 21 52 0 -2.394085 4.423446 -2.090131 22 52 0 -5.215640 0.477151 -1.821207 23 52 0 4.955563 -0.533632 -2.234899 24 52 0 2.974407 3.864273 -2.280627 25 48 0 -4.511416 0.040704 1.118345 26 48 0 -1.503780 4.153688 0.829199 27 48 0 2.288411 3.798437 0.699715 28 48 0 4.509762 -0.880621 0.755393 29 48 0 -4.595871 -2.224366 -2.149211 30 48 0 3.813352 -3.074281 -2.489090 31 52 0 -5.271251 -2.337957 2.354070 32 52 0 4.888202 -3.357483 1.957320 33 48 0 0.324181 4.674934 -2.658198 34 52 0 0.605565 5.865271 1.476319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0110725 0.0109447 0.0081133 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3225.5180216182 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12049 LenP2D= 29489. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7528 S= 0.5014 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.064313721 A.U. after 16 cycles Convg = 0.7817D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7528 S= 0.5014 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7528, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12049 LenP2D= 29489. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000777571 0.005473353 -0.002271184 2 16 0.006194245 -0.005841494 -0.003697012 3 52 0.000725445 -0.001616260 0.006977976 4 6 0.001518984 0.004097537 0.014007455 5 48 0.000480627 0.000153000 -0.002150610 6 6 -0.012122560 0.003341824 0.005797495 7 48 -0.000578875 0.000246819 -0.002397892 8 8 -0.007419748 -0.003912207 0.006207442 9 48 -0.000266259 0.000368224 -0.001894452 10 8 0.017900128 0.000262695 -0.010576471 11 52 -0.001707431 0.000047860 0.002771698 12 52 0.001256431 -0.001948707 0.001588607 13 1 -0.003729438 -0.001253715 0.000635933 14 52 -0.000099039 -0.000126847 0.001952783 15 1 -0.001317431 0.001092147 -0.001328190 16 52 0.000142338 -0.000988316 0.003286059 17 1 0.000647063 -0.000804676 -0.011909740 18 52 0.000318425 0.000505793 0.003684080 19 48 -0.001205942 0.001392742 -0.001748173 20 48 -0.001258969 -0.001012756 -0.002020748 21 52 0.000431114 0.000293528 0.003920380 22 52 -0.000538368 -0.000453292 0.003149791 23 52 -0.000440237 0.000513145 0.002547304 24 52 0.000701975 -0.000750250 0.003340159 25 48 -0.001377162 -0.001593856 -0.002190479 26 48 0.001031502 0.000832033 -0.000281032 27 48 0.001410529 -0.000746804 -0.000346453 28 48 -0.000752240 0.001619509 -0.002194913 29 48 -0.001390561 -0.002344762 -0.007403718 30 48 -0.001649595 0.002880548 -0.007014324 31 52 0.001051049 0.000818722 0.002898620 32 52 0.000912678 -0.000981611 0.002801268 33 48 0.002921755 0.000223512 -0.007405710 34 52 -0.002568003 0.000212564 0.001264049 ------------------------------------------------------------------- Cartesian Forces: Max 0.017900128 RMS 0.004012747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020601749 RMS 0.002288499 Search for a local minimum. Step number 8 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.55D-02 DEPred=-1.22D-02 R= 1.27D+00 SS= 1.41D+00 RLast= 6.77D-01 DXNew= 2.4000D+00 2.0324D+00 Trust test= 1.27D+00 RLast= 6.77D-01 DXMaxT set to 2.03D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00237 0.00384 0.00478 0.00636 Eigenvalues --- 0.00796 0.00880 0.00936 0.01327 0.01354 Eigenvalues --- 0.01397 0.01602 0.01739 0.02056 0.02105 Eigenvalues --- 0.02478 0.02564 0.02795 0.02843 0.03135 Eigenvalues --- 0.03411 0.03429 0.03722 0.04791 0.04955 Eigenvalues --- 0.05287 0.05455 0.05622 0.05774 0.06083 Eigenvalues --- 0.06208 0.06465 0.06550 0.06623 0.06750 Eigenvalues --- 0.06807 0.06889 0.06955 0.07088 0.07104 Eigenvalues --- 0.07144 0.07183 0.07217 0.07321 0.07438 Eigenvalues --- 0.07486 0.07580 0.07611 0.07751 0.07802 Eigenvalues --- 0.07813 0.07830 0.07956 0.08010 0.08205 Eigenvalues --- 0.08327 0.08382 0.08417 0.08533 0.08766 Eigenvalues --- 0.09021 0.09266 0.09683 0.09817 0.10607 Eigenvalues --- 0.10664 0.10813 0.11918 0.12055 0.12198 Eigenvalues --- 0.12214 0.12357 0.12814 0.13157 0.13452 Eigenvalues --- 0.14187 0.15011 0.15206 0.15849 0.16053 Eigenvalues --- 0.16354 0.17027 0.17113 0.17544 0.17639 Eigenvalues --- 0.18879 0.22683 0.25009 0.25705 0.29103 Eigenvalues --- 0.32674 0.37235 0.38216 0.44444 0.57019 Eigenvalues --- 0.89145 RFO step: Lambda=-1.17481081D-02 EMin= 2.13211716D-03 Quartic linear search produced a step of 1.17232. Iteration 1 RMS(Cart)= 0.12911108 RMS(Int)= 0.01437612 Iteration 2 RMS(Cart)= 0.02992306 RMS(Int)= 0.00505027 Iteration 3 RMS(Cart)= 0.00129160 RMS(Int)= 0.00501689 Iteration 4 RMS(Cart)= 0.00001325 RMS(Int)= 0.00501689 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00501689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.42411 0.00115 0.15079 0.01769 0.16848 5.59259 R2 6.27972 0.00152 0.19807 0.05764 0.26043 6.54015 R3 5.67982 -0.00165 0.05304 -0.03462 0.01950 5.69932 R4 5.74697 -0.00138 0.04174 -0.02900 0.01240 5.75937 R5 5.73288 0.00021 0.06096 0.00220 0.06385 5.79673 R6 3.54609 0.00272 0.01099 0.01676 0.02776 3.57385 R7 5.55537 -0.00092 0.00882 -0.01099 -0.00372 5.55165 R8 5.57238 -0.00077 0.02209 -0.00997 0.01205 5.58442 R9 5.55774 -0.00124 0.01503 -0.01446 -0.00032 5.55741 R10 2.83258 0.01033 0.04058 -0.00919 0.03139 2.86397 R11 2.05393 0.00368 -0.00652 0.01364 0.00712 2.06105 R12 2.06879 0.00119 -0.00257 0.00381 0.00124 2.07003 R13 5.47649 -0.00236 0.05578 -0.02413 0.03322 5.50972 R14 5.48668 -0.00232 0.05507 -0.02473 0.03160 5.51828 R15 2.61390 0.00938 0.01921 0.00333 0.02254 2.63644 R16 2.30797 0.02060 0.01061 0.01640 0.02700 2.33498 R17 5.47577 -0.00194 0.04703 -0.02302 0.02612 5.50189 R18 5.48114 -0.00214 0.04873 -0.02577 0.02433 5.50547 R19 1.83672 0.01190 0.00117 0.01740 0.01857 1.85529 R20 5.49397 -0.00226 0.05058 -0.02516 0.02634 5.52031 R21 5.47107 -0.00204 0.04453 -0.02255 0.02387 5.49495 R22 5.47508 -0.00136 0.00044 -0.02117 -0.02258 5.45250 R23 5.49794 -0.00144 0.00582 -0.02411 -0.02033 5.47761 R24 5.50339 -0.00143 0.02222 -0.02021 -0.00009 5.50329 R25 5.40485 0.00002 -0.04556 0.00878 -0.03931 5.36555 R26 5.48030 -0.00043 -0.02318 -0.00520 -0.03024 5.45007 R27 5.56902 -0.00143 0.04329 -0.02199 0.01924 5.58826 R28 5.80750 -0.00008 0.13010 -0.00025 0.12843 5.93593 R29 5.26564 -0.00224 0.00712 -0.02079 -0.00823 5.25740 R30 5.80243 -0.00021 0.12890 0.00154 0.12854 5.93097 R31 5.25315 -0.00203 0.00499 -0.01779 -0.00725 5.24590 R32 5.29447 -0.00023 -0.00895 -0.00125 -0.01354 5.28094 R33 5.28391 -0.00036 -0.00996 -0.00084 -0.01398 5.26993 R34 5.79006 -0.00031 0.12654 0.00144 0.12601 5.91607 R35 5.26922 -0.00156 0.01127 -0.01587 0.00168 5.27090 R36 5.77137 -0.00001 0.12651 0.00183 0.12578 5.89714 R37 5.27430 -0.00196 0.00728 -0.01601 -0.00331 5.27099 R38 5.75079 -0.00045 0.11905 -0.00506 0.11120 5.86199 R39 5.28588 -0.00218 0.00888 -0.02084 -0.00648 5.27940 R40 5.78064 -0.00057 0.11937 -0.00667 0.11109 5.89173 R41 5.28564 -0.00169 0.01348 -0.01782 0.00193 5.28757 R42 5.26498 0.00031 -0.02304 0.00835 -0.01834 5.24664 R43 5.27691 0.00102 -0.02700 0.01759 -0.01375 5.26316 R44 5.24612 0.00116 -0.03222 0.02302 -0.01344 5.23268 R45 5.25150 0.00005 -0.02368 0.00603 -0.02109 5.23040 A1 2.91802 -0.00191 -0.04974 -0.02327 -0.07302 2.84500 A2 1.57473 0.00098 0.01641 0.01197 0.02418 1.59891 A3 1.62934 0.00086 0.03265 0.01017 0.04541 1.67474 A4 1.25529 -0.00160 -0.06105 -0.01850 -0.07918 1.17611 A5 1.68658 0.00002 0.00223 -0.00110 -0.00027 1.68632 A6 1.62569 0.00003 -0.00032 0.00227 0.00329 1.62898 A7 1.66329 -0.00031 0.01010 -0.00490 0.00562 1.66891 A8 2.04183 0.00051 0.00867 0.00518 0.01313 2.05497 A9 2.04130 0.00029 0.01494 0.00443 0.01791 2.05921 A10 2.16077 -0.00073 -0.02731 -0.00852 -0.03389 2.12688 A11 2.18137 -0.01136 -0.14614 -0.07185 -0.21798 1.96339 A12 1.75094 -0.00040 -0.02441 -0.01266 -0.03552 1.71542 A13 1.79921 -0.00031 -0.02623 -0.01459 -0.04151 1.75770 A14 1.78282 -0.00011 -0.02836 -0.01011 -0.03844 1.74438 A15 2.01739 0.00050 0.02110 0.01026 0.02835 2.04574 A16 1.99430 0.00039 0.01908 0.00929 0.02554 2.01984 A17 2.05569 -0.00033 0.01553 0.00565 0.01744 2.07313 A18 1.99232 -0.00450 0.00317 -0.01501 -0.01184 1.98048 A19 1.87717 0.00239 -0.00440 0.02561 0.02117 1.89834 A20 1.87753 0.00275 -0.01474 0.02488 0.00997 1.88750 A21 1.91933 0.00074 0.00150 -0.00586 -0.00435 1.91498 A22 1.91201 -0.00060 0.01736 -0.03036 -0.01304 1.89898 A23 1.88193 -0.00055 -0.00384 0.00307 -0.00101 1.88092 A24 2.15122 0.00061 0.01219 0.00536 0.01269 2.16391 A25 2.16551 0.00074 0.01473 0.00549 0.01535 2.18086 A26 1.93577 -0.00126 -0.02276 -0.00677 -0.02044 1.91533 A27 1.88895 0.00602 0.02116 0.00535 0.01711 1.90606 A28 2.24959 -0.00398 -0.00162 -0.00565 -0.01655 2.23304 A29 2.14137 -0.00186 -0.02315 0.02458 -0.00813 2.13324 A30 2.10797 0.00111 0.01918 0.01023 0.02441 2.13238 A31 2.15267 0.00010 0.01221 0.00233 0.01031 2.16298 A32 1.98711 -0.00110 -0.02544 -0.00673 -0.02411 1.96300 A33 1.95010 -0.00058 -0.00091 -0.01887 -0.01978 1.93032 A34 2.16241 0.00022 0.01359 0.00380 0.01350 2.17591 A35 2.10982 0.00105 0.01860 0.01019 0.02446 2.13428 A36 1.96299 -0.00121 -0.03154 -0.00928 -0.03273 1.93026 A37 1.75982 0.00019 -0.00269 0.00492 0.00029 1.76011 A38 1.75678 0.00000 -0.00338 0.00452 -0.00106 1.75573 A39 2.14813 -0.00040 0.02222 -0.00396 0.02033 2.16846 A40 1.80394 -0.00026 -0.00230 0.00157 -0.00341 1.80054 A41 1.72257 0.00072 0.01756 0.01253 0.02688 1.74945 A42 2.16921 -0.00072 0.01497 -0.01030 0.00654 2.17575 A43 1.70190 0.00053 0.00572 0.01042 0.01257 1.71448 A44 1.79698 -0.00024 -0.01230 0.00114 -0.01294 1.78404 A45 2.17681 -0.00027 0.02257 -0.00165 0.02322 2.20003 A46 1.45943 0.00005 0.00238 -0.00108 0.00209 1.46152 A47 1.70853 -0.00287 -0.04618 -0.01411 -0.06767 1.64086 A48 1.54225 -0.00323 -0.07986 -0.03703 -0.10635 1.43590 A49 1.48427 -0.00027 -0.00430 -0.00537 -0.00932 1.47495 A50 1.70192 -0.00279 -0.04340 -0.01169 -0.06385 1.63807 A51 1.54483 -0.00317 -0.07879 -0.03731 -0.10547 1.43936 A52 1.98810 0.00007 -0.00729 0.00257 -0.00270 1.98540 A53 2.23475 0.00137 0.02783 0.01661 0.04289 2.27764 A54 2.01802 -0.00140 -0.02409 -0.01936 -0.04390 1.97413 A55 2.01263 -0.00033 -0.01817 -0.00167 -0.01857 1.99406 A56 2.22086 0.00170 0.03728 0.01999 0.05646 2.27732 A57 2.00960 -0.00136 -0.02102 -0.01960 -0.04105 1.96855 A58 1.46397 -0.00031 -0.00447 -0.00468 -0.00762 1.45635 A59 1.70987 -0.00282 -0.04402 -0.01132 -0.06588 1.64399 A60 1.48949 -0.00277 -0.07925 -0.03131 -0.09511 1.39438 A61 1.46583 0.00012 -0.00329 0.00076 -0.00138 1.46444 A62 1.70906 -0.00252 -0.04636 -0.01225 -0.06661 1.64245 A63 1.49431 -0.00289 -0.06848 -0.03082 -0.08803 1.40628 A64 1.50405 0.00022 0.01059 0.00359 0.01528 1.51933 A65 1.70779 -0.00245 -0.04958 -0.01292 -0.06883 1.63896 A66 1.49664 -0.00268 -0.06409 -0.02904 -0.08176 1.41488 A67 1.49365 -0.00009 0.00716 -0.00236 0.00615 1.49980 A68 1.70158 -0.00269 -0.04467 -0.01078 -0.06493 1.63665 A69 1.49600 -0.00271 -0.07779 -0.03271 -0.09438 1.40162 A70 2.00592 -0.00017 -0.01272 -0.00130 -0.01258 1.99333 A71 2.15476 0.00191 0.04043 0.02343 0.06323 2.21799 A72 2.07833 -0.00179 -0.03331 -0.02618 -0.06088 2.01745 A73 2.00460 0.00025 -0.00596 0.00407 -0.00091 2.00370 A74 2.26918 0.00083 0.01662 0.01012 0.02728 2.29646 A75 1.96745 -0.00111 -0.01446 -0.01872 -0.03499 1.93246 A76 1.98152 -0.00016 -0.01471 -0.00031 -0.01400 1.96752 A77 2.28479 0.00114 0.02321 0.01251 0.03694 2.32173 A78 1.97411 -0.00100 -0.01060 -0.01540 -0.02828 1.94583 A79 1.98548 -0.00041 -0.02127 -0.00704 -0.02676 1.95872 A80 2.14682 0.00202 0.04305 0.02587 0.06675 2.21357 A81 2.10211 -0.00170 -0.03111 -0.02347 -0.05532 2.04679 A82 2.58468 0.00644 0.13607 0.05657 0.19220 2.77688 A83 2.57057 0.00623 0.13579 0.05519 0.19041 2.76098 A84 1.48055 0.00016 0.02372 0.00430 0.02250 1.50305 A85 1.47686 0.00027 0.03346 0.00541 0.03416 1.51102 A86 2.62611 0.00593 0.13359 0.05202 0.18074 2.80685 A87 1.50749 -0.00021 0.02053 0.00267 0.01930 1.52680 D1 1.30815 0.00073 0.10155 0.07954 0.17972 1.48787 D2 -2.83574 0.00055 0.04859 0.07072 0.11936 -2.71638 D3 -0.79277 0.00116 0.05869 0.07707 0.13774 -0.65502 D4 1.38101 0.00032 0.02852 0.06723 0.09510 1.47611 D5 2.11535 -0.00009 -0.05812 -0.00727 -0.06315 2.05220 D6 -2.08145 0.00020 -0.05404 -0.00584 -0.05763 -2.13908 D7 0.05925 -0.00033 -0.06038 -0.00970 -0.06817 -0.00892 D8 -0.01331 0.00010 -0.00354 0.00148 -0.00197 -0.01529 D9 2.07307 0.00038 0.00053 0.00292 0.00355 2.07662 D10 -2.06942 -0.00015 -0.00580 -0.00094 -0.00699 -2.07641 D11 -2.06656 -0.00043 -0.01256 -0.00399 -0.01580 -2.08235 D12 0.01982 -0.00014 -0.00848 -0.00256 -0.01027 0.00955 D13 2.16052 -0.00067 -0.01481 -0.00642 -0.02081 2.13971 D14 2.04580 0.00034 0.01382 0.00493 0.01731 2.06310 D15 -2.15101 0.00063 0.01790 0.00637 0.02283 -2.12818 D16 -0.01031 0.00010 0.01157 0.00251 0.01229 0.00198 D17 -1.82407 0.00121 0.05810 0.01748 0.07813 -1.74594 D18 2.24301 0.00157 0.03627 0.01819 0.05630 2.29931 D19 1.12829 -0.00041 0.01070 -0.00317 0.00739 1.13568 D20 -1.08781 -0.00006 -0.01113 -0.00246 -0.01444 -1.10225 D21 2.82060 -0.00027 0.01304 -0.00025 0.01339 2.83399 D22 0.60450 0.00009 -0.00879 0.00046 -0.00844 0.59606 D23 -0.60672 -0.00013 -0.00488 0.00210 -0.00260 -0.60932 D24 -2.82282 0.00022 -0.02671 0.00281 -0.02443 -2.84725 D25 -2.23826 -0.00155 -0.02102 -0.01664 -0.03568 -2.27393 D26 1.80277 -0.00097 -0.04383 -0.01127 -0.05330 1.74948 D27 1.09610 0.00014 0.01788 0.00307 0.02026 1.11636 D28 -1.14606 0.00072 -0.00492 0.00844 0.00264 -1.14342 D29 -0.63319 0.00003 0.01436 0.00242 0.01696 -0.61623 D30 -2.87534 0.00061 -0.00845 0.00780 -0.00067 -2.87601 D31 2.81555 -0.00032 0.02576 -0.00265 0.02392 2.83947 D32 0.57340 0.00026 0.00295 0.00273 0.00630 0.57970 D33 -1.98872 -0.00034 -0.00779 -0.00540 -0.02046 -2.00918 D34 2.05508 -0.00018 -0.03027 -0.00815 -0.04605 2.00902 D35 1.13667 -0.00039 0.00177 -0.00432 -0.00080 1.13587 D36 -1.10273 -0.00023 -0.02072 -0.00707 -0.02639 -1.12912 D37 2.88575 -0.00047 0.01223 -0.00736 0.00541 2.89117 D38 0.64636 -0.00031 -0.01025 -0.01011 -0.02018 0.62618 D39 -0.56290 -0.00009 -0.00011 -0.00217 -0.00236 -0.56527 D40 -2.80229 0.00007 -0.02259 -0.00492 -0.02796 -2.83025 D41 3.09945 -0.00041 0.00362 -0.00558 -0.00198 3.09748 D42 -1.04913 -0.00068 0.00442 -0.00424 0.00000 -1.04912 D43 0.97393 0.00129 -0.00994 0.02487 0.01511 0.98904 D44 1.45225 -0.00009 0.00642 0.00542 0.01229 1.46454 D45 -1.40154 -0.00031 -0.00846 -0.01229 -0.02251 -1.42405 D46 -0.46801 0.00031 0.04299 0.02598 0.07167 -0.39634 D47 2.96138 0.00010 0.02812 0.00827 0.03687 2.99826 D48 -2.93787 -0.00030 -0.03242 -0.00980 -0.04289 -2.98076 D49 0.49152 -0.00051 -0.04730 -0.02751 -0.07769 0.41383 D50 1.40332 0.00037 0.00965 0.01708 0.02780 1.43112 D51 -1.43781 0.00010 -0.00962 -0.00598 -0.01704 -1.45485 D52 -2.98832 -0.00007 -0.02554 -0.00220 -0.02768 -3.01600 D53 0.45373 -0.00035 -0.04481 -0.02526 -0.07252 0.38121 D54 -0.54291 0.00086 0.05432 0.03642 0.09389 -0.44902 D55 2.89914 0.00059 0.03505 0.01336 0.04905 2.94819 D56 1.40052 -0.00014 -0.00478 0.00287 0.00001 1.40053 D57 -1.38832 -0.00011 -0.00103 -0.01217 -0.01330 -1.40162 D58 -0.47295 0.00024 0.03147 0.01956 0.05319 -0.41976 D59 3.02140 0.00027 0.03522 0.00452 0.03987 3.06127 D60 -2.92725 -0.00073 -0.04824 -0.01897 -0.06777 -2.99502 D61 0.56710 -0.00070 -0.04449 -0.03401 -0.08108 0.48602 D62 2.64960 -0.00106 0.03600 -0.16833 -0.13174 2.51786 D63 -0.57833 0.00123 -0.04030 0.15242 0.11143 -0.46690 D64 0.53825 -0.00160 0.03839 -0.18680 -0.14772 0.39053 D65 -2.68968 0.00069 -0.03790 0.13396 0.09544 -2.59424 D66 -1.52716 -0.00101 0.03181 -0.16868 -0.13621 -1.66337 D67 1.52810 0.00128 -0.04449 0.15207 0.10695 1.63505 D68 -1.08444 0.00022 -0.01184 -0.01064 -0.02475 -1.10919 D69 0.44185 -0.00272 -0.08755 -0.04677 -0.12406 0.31778 D70 1.80273 0.00066 0.00637 0.00656 0.00994 1.81267 D71 -2.95417 -0.00227 -0.06934 -0.02957 -0.08937 -3.04354 D72 1.06450 -0.00002 0.02254 0.01373 0.03936 1.10386 D73 -0.46857 0.00296 0.09945 0.05116 0.14051 -0.32805 D74 -1.82018 -0.00044 0.00468 -0.00359 0.00480 -1.81539 D75 2.92994 0.00254 0.08159 0.03384 0.10595 3.03588 D76 3.11235 0.00011 0.06953 0.09073 0.16094 -3.00989 D77 0.05059 -0.00184 0.13981 -0.20413 -0.06501 -0.01441 D78 -1.04797 -0.00006 -0.02226 -0.02033 -0.04632 -1.09429 D79 0.42519 -0.00258 -0.09869 -0.05151 -0.13532 0.28986 D80 1.81988 0.00035 0.00104 0.00183 -0.00159 1.81828 D81 -2.99015 -0.00217 -0.07538 -0.02935 -0.09060 -3.08075 D82 1.05984 -0.00003 0.02507 0.01485 0.04291 1.10274 D83 -0.41859 0.00258 0.09011 0.04461 0.12421 -0.29439 D84 -1.80002 -0.00062 0.00002 -0.00931 -0.00511 -1.80514 D85 3.00473 0.00200 0.06506 0.02045 0.07619 3.08092 D86 -1.04662 0.00019 -0.01464 -0.01003 -0.02704 -1.07366 D87 0.43990 -0.00230 -0.07401 -0.03790 -0.10282 0.33708 D88 1.76833 0.00054 -0.00978 0.00718 -0.00583 1.76250 D89 -3.02833 -0.00195 -0.06915 -0.02070 -0.08162 -3.10995 D90 1.02403 -0.00018 0.00980 0.01517 0.02818 1.05221 D91 -0.46089 0.00234 0.08371 0.04766 0.11705 -0.34385 D92 -1.80202 -0.00037 0.00575 -0.00025 0.00952 -1.79250 D93 2.99624 0.00215 0.07966 0.03224 0.09839 3.09462 D94 -1.67493 -0.00035 -0.00573 -0.00255 -0.00720 -1.68213 D95 1.14139 -0.00053 -0.02439 -0.00716 -0.03068 1.11071 D96 0.25269 -0.00038 -0.00221 0.00521 0.00095 0.25364 D97 3.06901 -0.00057 -0.02088 0.00061 -0.02254 3.04647 D98 1.67228 0.00052 0.01393 0.00344 0.01623 1.68851 D99 -1.15189 0.00080 0.02613 0.01237 0.03796 -1.11393 D100 -0.25688 0.00046 0.01010 -0.00453 0.00746 -0.24942 D101 -3.08106 0.00074 0.02230 0.00440 0.02920 -3.05186 D102 -1.68403 -0.00039 -0.00999 0.00111 -0.00663 -1.69066 D103 1.13874 -0.00096 -0.03666 -0.01831 -0.05465 1.08409 D104 0.24432 -0.00003 0.01848 0.01361 0.02949 0.27381 D105 3.06708 -0.00059 -0.00820 -0.00581 -0.01853 3.04855 D106 1.74296 -0.00012 -0.00042 -0.01047 -0.01279 1.73017 D107 -1.06487 0.00023 0.01779 0.01069 0.02701 -1.03786 D108 -0.22539 -0.00003 -0.01779 -0.01791 -0.03352 -0.25891 D109 -3.03322 0.00031 0.00042 0.00324 0.00628 -3.02694 D110 -1.73476 -0.00021 -0.00050 0.00292 0.00411 -1.73065 D111 1.06990 -0.00051 -0.01184 -0.01268 -0.02355 1.04635 D112 0.21138 -0.00020 -0.00254 0.01200 0.00756 0.21894 D113 3.01603 -0.00051 -0.01388 -0.00360 -0.02010 2.99594 D114 1.65297 0.00061 0.00706 0.00537 0.00977 1.66274 D115 -1.15857 0.00126 0.04543 0.02572 0.07097 -1.08760 D116 -0.24639 0.00024 -0.00136 -0.00838 -0.00734 -0.25373 D117 -3.05793 0.00089 0.03702 0.01196 0.05386 -3.00408 D118 -0.46396 -0.00069 -0.02093 0.00020 -0.01779 -0.48175 D119 2.39961 -0.00039 -0.02100 -0.00060 -0.01781 2.38180 D120 -2.17664 0.00182 0.01655 0.01003 0.03802 -2.13861 D121 0.68693 0.00213 0.01647 0.00923 0.03801 0.72494 D122 -0.76297 0.00124 0.07328 0.06029 0.13184 -0.63112 D123 0.69137 0.00096 0.06355 0.05454 0.12816 0.81953 D124 0.46326 0.00066 0.01153 -0.00034 0.00849 0.47175 D125 -2.39545 0.00031 0.01835 -0.00285 0.01204 -2.38341 D126 2.16798 -0.00184 -0.02535 -0.00848 -0.04452 2.12346 D127 -0.69072 -0.00219 -0.01853 -0.01099 -0.04098 -0.73170 D128 0.78240 -0.00139 -0.07699 -0.06186 -0.13776 0.64464 D129 -0.69765 -0.00080 -0.06098 -0.05186 -0.12266 -0.82030 D130 -1.34201 0.00222 0.04982 0.02904 0.07752 -1.26449 D131 1.46962 0.00228 0.03367 0.02793 0.06050 1.53011 D132 1.34707 -0.00237 -0.04625 -0.03458 -0.08011 1.26696 D133 -1.47758 -0.00225 -0.03449 -0.02841 -0.06181 -1.53938 D134 -0.46312 -0.00039 -0.00571 0.00833 0.00471 -0.45841 D135 2.40298 -0.00034 -0.01516 -0.00430 -0.01598 2.38700 D136 -2.18309 0.00209 0.02930 0.01553 0.05848 -2.12461 D137 0.68301 0.00214 0.01984 0.00290 0.03779 0.72080 D138 -0.69897 0.00163 0.10248 0.08062 0.18181 -0.51717 D139 0.75211 0.00117 0.08772 0.07228 0.17178 0.92389 D140 0.43745 0.00038 0.00493 -0.00339 0.00016 0.43762 D141 -2.40025 0.00021 0.01699 0.00564 0.01913 -2.38113 D142 2.15585 -0.00184 -0.03383 -0.01220 -0.05661 2.09925 D143 -0.68186 -0.00201 -0.02177 -0.00317 -0.03764 -0.71950 D144 0.75173 -0.00107 -0.07434 -0.05856 -0.13155 0.62018 D145 -0.70204 -0.00100 -0.06268 -0.05588 -0.12849 -0.83053 D146 -0.44338 -0.00061 -0.01572 -0.00132 -0.01534 -0.45872 D147 2.37749 -0.00047 -0.03907 -0.01088 -0.04517 2.33232 D148 -2.15687 0.00166 0.02958 0.00971 0.05014 -2.10673 D149 0.66400 0.00180 0.00624 0.00015 0.02031 0.68431 D150 -0.77028 0.00099 0.06573 0.05576 0.12011 -0.65017 D151 0.72268 0.00103 0.06894 0.05631 0.13497 0.85765 D152 0.49560 0.00062 0.02258 -0.00275 0.01732 0.51292 D153 -2.37089 0.00046 0.02499 0.00490 0.02616 -2.34472 D154 2.20379 -0.00185 -0.01589 -0.01051 -0.04092 2.16287 D155 -0.66270 -0.00200 -0.01347 -0.00285 -0.03207 -0.69477 D156 0.71617 -0.00149 -0.09456 -0.07855 -0.17186 0.54431 D157 -0.76671 -0.00126 -0.09220 -0.07257 -0.17630 -0.94301 D158 -1.28740 0.00216 0.05122 0.03418 0.08493 -1.20247 D159 1.52292 0.00189 0.02764 0.01874 0.04502 1.56794 D160 1.24311 -0.00179 -0.04201 -0.03175 -0.07220 1.17091 D161 -1.57035 -0.00164 -0.02522 -0.01429 -0.03830 -1.60865 D162 -1.25499 0.00173 0.03236 0.03018 0.06134 -1.19365 D163 1.55079 0.00156 0.02040 0.01688 0.03591 1.58670 D164 1.28789 -0.00207 -0.05121 -0.03285 -0.08504 1.20284 D165 -1.50248 -0.00168 -0.01324 -0.01501 -0.02785 -1.53033 Item Value Threshold Converged? Maximum Force 0.020602 0.000450 NO RMS Force 0.002288 0.000300 NO Maximum Displacement 0.787316 0.001800 NO RMS Displacement 0.148744 0.001200 NO Predicted change in Energy=-1.388596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.060235 0.220394 1.438623 2 16 0 0.850444 -0.413034 -1.444642 3 52 0 0.795420 0.078018 4.886437 4 6 0 -0.781507 0.175270 -2.197812 5 48 0 3.659794 -0.052287 5.526051 6 6 0 -0.886967 -0.083651 -3.687351 7 48 0 -0.597358 2.625802 5.435872 8 8 0 -2.206214 -0.408300 -4.004562 9 48 0 -0.693631 -2.441192 5.177888 10 8 0 0.031191 -0.180804 -4.508506 11 52 0 4.073279 0.164103 1.318770 12 52 0 -0.315888 2.934342 1.267112 13 1 0 -1.604975 -0.317390 -1.679422 14 52 0 -0.450309 -2.397126 0.912889 15 1 0 -0.870871 1.252369 -2.019473 16 52 0 5.390548 2.284593 5.736549 17 1 0 -2.275547 -0.696389 -4.940554 18 52 0 5.283453 -2.478068 5.444990 19 48 0 4.609867 -2.464937 2.379620 20 48 0 4.707581 2.637352 2.690898 21 52 0 -3.484055 2.902056 5.176373 22 52 0 0.750565 5.197677 5.673110 23 52 0 0.502115 -5.103181 5.045393 24 52 0 -3.574048 -2.594265 4.810379 25 48 0 1.514731 4.697179 2.689168 26 48 0 -2.916633 2.239273 2.169763 27 48 0 -3.033916 -1.590097 1.908590 28 48 0 1.337020 -4.408394 2.139740 29 48 0 3.275357 4.067581 6.031493 30 48 0 3.088895 -4.175020 5.547456 31 52 0 4.142464 5.281931 2.009832 32 52 0 3.937691 -4.991844 1.393501 33 48 0 -3.953585 0.152628 5.184125 34 52 0 -4.790144 0.426410 1.189701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.959470 0.000000 3 Te 3.460899 6.350333 0.000000 4 C 4.076483 1.891198 7.258288 0.000000 5 Cd 4.851714 7.524172 2.937809 8.912631 0.000000 6 C 5.491781 2.856017 8.738788 1.515549 10.274279 7 Cd 4.950920 7.659774 2.955150 8.019486 5.030272 8 O 6.379123 3.987025 9.396604 2.373750 11.196847 9 Cd 4.913470 7.096161 2.940856 7.826529 4.977991 10 O 6.048821 3.179995 9.429528 2.475191 10.671252 11 Te 3.015952 4.284414 4.845619 5.994616 4.233086 12 Te 3.047728 4.463056 4.742690 4.453648 6.547103 13 H 4.137000 2.468471 7.002053 1.090662 8.927873 14 Te 3.067499 3.344627 4.844302 4.050108 6.608516 15 H 4.092991 2.463113 7.200501 1.095414 8.897415 16 Te 6.440861 8.913991 5.167868 10.271201 2.915617 17 H 7.256848 4.698245 10.324742 3.242619 12.049604 18 Te 6.416249 8.448845 5.194998 10.111200 2.920147 19 Cd 4.549326 5.741825 5.225013 7.549205 4.077199 20 Cd 4.551155 6.425345 5.164841 7.751866 4.045999 21 Te 6.466271 8.579950 5.135480 8.313708 7.738539 22 Te 6.542180 9.063799 5.179939 9.461672 6.003945 23 Te 6.454513 8.014947 5.191928 9.053936 5.976077 24 Te 6.384953 7.966128 5.122415 8.036377 7.700799 25 Cd 4.670335 6.606356 5.165466 7.042936 5.933517 26 Cd 4.519504 5.855726 5.082389 5.281533 7.730802 27 Cd 4.501202 5.264779 5.129717 5.005238 7.762515 28 Cd 4.689761 5.389570 5.288248 6.656763 5.986489 29 Cd 6.387650 9.047029 4.835066 9.966429 4.168522 30 Cd 6.349617 8.249403 4.877018 9.689903 4.162129 31 Te 5.953618 7.429900 6.823362 8.247893 6.407078 32 Te 5.953924 6.208998 6.912162 7.865585 6.446273 33 Cd 6.258735 8.206048 4.758910 8.034649 7.623807 34 Te 5.859296 6.281773 6.707143 5.254283 9.509708 6 7 8 9 10 6 C 0.000000 7 Cd 9.521461 0.000000 8 O 1.395146 10.045696 0.000000 9 Cd 9.175393 5.074471 9.525647 0.000000 10 O 1.235617 10.351946 2.304712 9.973011 0.000000 11 Te 7.051714 6.695174 8.252123 6.663617 7.100322 12 Te 5.829333 4.189628 6.522050 6.658319 6.571329 13 H 2.145215 7.765635 2.403337 7.236282 3.270995 14 Te 5.167692 6.760830 5.587482 4.272162 5.876687 15 H 2.137060 7.585730 2.912309 8.091712 3.010479 16 Te 11.568304 6.005151 12.643247 7.724142 11.822099 17 H 1.968278 11.023770 0.981776 10.388920 2.402818 18 Te 11.278607 7.786753 12.234095 5.983163 11.486330 19 Cd 8.526069 7.897563 9.562766 5.996495 8.580666 20 Cd 8.909820 5.973056 10.094838 7.819835 9.035599 21 Te 9.706952 2.911473 9.842810 6.027998 10.754434 22 Te 10.871622 2.913369 11.568356 7.789946 11.537368 23 Te 10.167893 7.816552 10.548869 2.921224 10.757721 24 Te 9.259320 6.041608 9.184367 2.907800 10.279307 25 Cd 8.323731 4.036818 9.204204 7.875717 8.820551 26 Cd 6.619767 4.024414 6.755489 5.991436 7.690625 27 Cd 6.180075 6.012682 6.086633 4.109697 7.249835 28 Cd 7.589764 8.005387 8.142955 4.150153 7.986043 29 Cd 11.358416 4.175095 12.280210 7.671091 11.817994 30 Cd 10.854881 7.736414 11.552809 4.177349 11.243918 31 Te 9.302825 6.423293 10.433474 9.647332 9.446310 32 Te 8.554691 9.743510 9.375261 6.502043 8.558068 33 Cd 9.389519 4.176628 9.370161 4.165962 10.485071 34 Te 6.267423 6.359776 5.861212 6.396108 7.488895 11 12 13 14 15 11 Te 0.000000 12 Te 5.190538 0.000000 13 H 6.439220 4.573573 0.000000 14 Te 5.214162 5.344913 3.518328 0.000000 15 H 6.064059 3.733454 1.765981 4.700472 0.000000 16 Te 5.074292 7.277461 10.521610 8.905155 10.021313 17 H 8.956962 7.453696 3.350864 6.362924 3.781995 18 Te 5.046909 8.837504 10.142792 7.309071 10.368707 19 Cd 2.885340 7.392763 7.727357 5.268897 7.950401 20 Cd 2.898626 5.229781 8.226699 7.423686 7.431346 21 Te 8.915761 5.031962 7.803698 7.447298 7.831373 22 Te 7.438923 5.066836 9.488112 9.043387 8.796041 23 Te 7.374634 8.918874 8.518613 5.030650 9.601585 24 Te 8.847686 7.330473 7.153945 4.998704 8.291600 25 Cd 5.382651 2.912216 7.345955 7.572695 6.303103 26 Cd 7.340939 2.839326 4.803457 5.399878 4.765377 27 Cd 7.344204 5.316927 4.066385 2.884050 5.309242 28 Cd 5.391552 7.576896 6.322788 2.957179 7.363293 29 Cd 6.171190 6.072940 10.124418 9.048378 9.483390 30 Cd 6.138305 8.969778 9.441477 6.096399 10.119027 31 Te 5.164738 5.093105 8.831538 9.014697 7.589875 32 Te 5.158271 8.996296 7.874930 5.120360 8.588414 33 Cd 8.909077 6.026090 7.269468 6.084213 7.912293 34 Te 8.868243 5.129784 4.350909 5.184897 5.132417 16 17 18 19 20 16 Te 0.000000 17 H 13.477974 0.000000 18 Te 4.772779 12.968130 0.000000 19 Cd 5.868259 10.204001 3.138532 0.000000 20 Cd 3.141157 10.868163 5.838165 5.112709 0.000000 21 Te 8.913677 10.805624 10.290146 10.106335 8.564494 22 Te 5.479007 12.511884 8.917185 9.190046 5.577350 23 Te 8.885588 11.262965 5.469195 5.562401 9.118412 24 Te 10.248172 10.018420 8.880967 8.538254 10.022345 25 Cd 5.488994 10.083126 8.560490 7.808431 3.799629 26 Cd 9.040645 7.719178 10.011086 8.878166 7.652365 27 Cd 10.031853 6.948713 9.081479 7.708089 8.855174 28 Cd 8.611863 8.772696 5.497742 3.813934 7.829878 29 Cd 2.782098 13.186879 6.871824 7.602032 3.905944 30 Cd 6.860026 12.283178 2.776010 3.908058 7.562306 31 Te 4.942688 11.191025 8.562695 7.769760 2.788728 32 Te 8.597639 9.857764 4.954262 2.794551 7.776928 33 Cd 9.600169 10.297853 9.607887 9.383475 9.349108 34 Te 11.303679 6.720410 11.314630 9.906362 9.866542 21 22 23 24 25 21 Te 0.000000 22 Te 4.842379 0.000000 23 Te 8.943742 10.322956 0.000000 24 Te 5.509228 8.953264 4.792181 0.000000 25 Cd 5.864854 3.120634 10.130362 9.141135 0.000000 26 Cd 3.130647 5.871451 8.594691 5.546903 5.093924 27 Cd 5.573192 8.635264 5.889381 3.117768 7.799316 28 Cd 9.268580 10.252084 3.102034 5.877241 9.123865 29 Cd 6.912260 2.789289 9.631518 9.632532 3.829796 30 Cd 9.665732 9.660798 2.793739 6.887444 9.453238 31 Te 8.593869 4.993164 11.415661 11.376383 2.776404 32 Te 11.476328 11.502138 5.015167 8.593583 10.071080 33 Cd 2.789242 6.915247 6.891737 2.798063 7.535265 34 Te 4.871164 8.577028 8.570341 4.869567 7.761399 26 27 28 29 30 26 Cd 0.000000 27 Cd 3.840057 0.000000 28 Cd 7.892144 5.205892 0.000000 29 Cd 7.523059 9.424149 9.526020 0.000000 30 Cd 9.413731 7.577070 3.838757 8.258907 0.000000 31 Te 7.688576 9.936572 10.089093 4.289554 10.151784 32 Te 9.993668 7.774349 2.767811 10.199160 4.317754 33 Cd 3.809952 3.822566 7.619823 8.264532 8.273879 34 Te 2.785146 2.769014 7.862573 10.087289 10.111501 31 32 33 34 31 Te 0.000000 32 Te 10.294283 0.000000 33 Cd 10.096132 10.154145 0.000000 34 Te 10.200009 10.274927 4.090259 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.105471 0.082042 1.920903 2 16 0 1.153007 0.412770 4.668947 3 52 0 -0.147158 -0.090741 -1.526436 4 6 0 1.153584 2.218641 5.230602 5 48 0 -0.914088 -2.917566 -1.753602 6 6 0 1.629016 2.406964 6.657272 7 48 0 -2.250535 1.924347 -2.024570 8 8 0 2.350814 3.597489 6.747213 9 48 0 2.626194 0.543460 -2.271380 10 8 0 1.573421 1.598086 7.589674 11 52 0 -0.671731 -2.779792 2.470294 12 52 0 -2.063812 2.210389 2.151109 13 1 0 1.783658 2.796523 4.553400 14 52 0 3.087869 0.798016 1.968128 15 1 0 0.131235 2.602695 5.145529 16 52 0 -3.649412 -3.890662 -1.485440 17 1 0 2.769580 3.681595 7.631207 18 52 0 0.945658 -5.167424 -1.671511 19 48 0 1.533543 -4.185028 1.250760 20 48 0 -3.384278 -2.800956 1.448689 21 52 0 -1.666996 4.773481 -2.160937 22 52 0 -5.105168 1.381079 -1.815655 23 52 0 4.837560 -1.364708 -2.223369 24 52 0 3.630434 3.271436 -2.341729 25 48 0 -4.444166 0.838349 1.185491 26 48 0 -0.793447 4.371842 0.818417 27 48 0 2.913521 3.377812 0.690629 28 48 0 4.332324 -1.629187 0.825795 29 48 0 -4.788868 -1.388571 -1.911176 30 48 0 3.161247 -3.599443 -2.253607 31 52 0 -5.647230 -1.406114 2.291584 32 52 0 4.255961 -4.186576 1.881592 33 48 0 1.076651 4.403707 -2.500838 34 52 0 1.587230 5.720807 1.337752 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0111101 0.0110244 0.0080386 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3238.8249001094 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12092 LenP2D= 29634. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7528 S= 0.5014 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.075297546 A.U. after 19 cycles Convg = 0.3317D-08 -V/T = 2.2248 = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12092 LenP2D= 29634. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.001336504 0.003682469 -0.005285706 2 16 -0.000587859 -0.000845573 -0.000700991 3 52 0.000202920 -0.001231691 0.003027907 4 6 0.000803594 0.010668301 0.001102313 5 48 0.003772679 0.000163287 -0.001474216 6 6 0.002446464 -0.024280862 0.005678521 7 48 -0.001762518 0.002422837 -0.001716745 8 8 0.000845290 0.004189496 0.000385114 9 48 -0.001551372 -0.002066993 -0.002246296 10 8 -0.001594239 0.008316869 -0.001914132 11 52 -0.003847081 0.000390574 0.001333104 12 52 0.004267151 -0.002847058 -0.000014581 13 1 -0.000690285 -0.000272211 -0.000723195 14 52 0.002449406 -0.000399940 0.002922525 15 1 0.000559022 0.001053538 0.001788011 16 52 -0.003960618 -0.001496216 -0.000725765 17 1 -0.000917600 0.001375741 -0.003641502 18 52 -0.003691004 0.001692041 -0.000330958 19 48 0.000332826 0.002539528 0.001912019 20 48 0.000383806 -0.003170726 0.001471874 21 52 0.003464559 -0.002803340 0.000034602 22 52 0.000768679 -0.004155022 -0.000948489 23 52 0.001278067 0.004179601 -0.000570206 24 52 0.003313852 0.002911876 0.000271011 25 48 -0.004007679 -0.001559921 0.001033382 26 48 0.000041129 0.002248024 0.003522672 27 48 0.001099167 -0.003317173 0.002786651 28 48 -0.004246125 0.002185110 0.000799283 29 48 0.000554371 0.000673596 -0.004387675 30 48 0.000189615 -0.000380159 -0.004376675 31 52 0.001446511 0.001444271 0.002442012 32 52 0.001570782 -0.001758407 0.002112051 33 48 -0.000922827 0.000125315 -0.004923584 34 52 -0.003347187 0.000322818 0.001357664 ------------------------------------------------------------------- Cartesian Forces: Max 0.024280862 RMS 0.003605229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006479779 RMS 0.001405635 Search for a local minimum. Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.10D-02 DEPred=-1.39D-02 R= 7.91D-01 SS= 1.41D+00 RLast= 1.13D+00 DXNew= 3.4181D+00 3.3970D+00 Trust test= 7.91D-01 RLast= 1.13D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00236 0.00353 0.00514 0.00544 Eigenvalues --- 0.00558 0.00636 0.00921 0.01321 0.01341 Eigenvalues --- 0.01397 0.01603 0.01796 0.02020 0.02082 Eigenvalues --- 0.02492 0.02654 0.02747 0.02843 0.03066 Eigenvalues --- 0.03378 0.03411 0.03568 0.04802 0.04967 Eigenvalues --- 0.05290 0.05554 0.05702 0.05831 0.06100 Eigenvalues --- 0.06151 0.06445 0.06509 0.06643 0.06689 Eigenvalues --- 0.06738 0.06843 0.06939 0.07052 0.07094 Eigenvalues --- 0.07148 0.07178 0.07217 0.07327 0.07446 Eigenvalues --- 0.07495 0.07587 0.07612 0.07782 0.07833 Eigenvalues --- 0.07864 0.07873 0.07986 0.08027 0.08194 Eigenvalues --- 0.08356 0.08385 0.08432 0.08551 0.08717 Eigenvalues --- 0.09075 0.09165 0.09663 0.09753 0.10129 Eigenvalues --- 0.10558 0.10677 0.11815 0.11918 0.12109 Eigenvalues --- 0.12136 0.12299 0.12977 0.13507 0.13633 Eigenvalues --- 0.14227 0.15075 0.15591 0.15767 0.15931 Eigenvalues --- 0.16347 0.16943 0.17035 0.17608 0.17816 Eigenvalues --- 0.18821 0.22300 0.24842 0.25588 0.28886 Eigenvalues --- 0.32686 0.37249 0.38218 0.44454 0.56639 Eigenvalues --- 0.88551 RFO step: Lambda=-1.23596775D-02 EMin= 2.08802745D-03 Quartic linear search produced a step of -0.02439. Iteration 1 RMS(Cart)= 0.09052116 RMS(Int)= 0.00689438 Iteration 2 RMS(Cart)= 0.01300363 RMS(Int)= 0.00226582 Iteration 3 RMS(Cart)= 0.00018258 RMS(Int)= 0.00226268 Iteration 4 RMS(Cart)= 0.00000139 RMS(Int)= 0.00226268 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00226268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.59259 -0.00203 -0.00411 0.03551 0.03141 5.62399 R2 6.54015 0.00075 -0.00635 0.09501 0.08920 6.62935 R3 5.69932 -0.00341 -0.00048 -0.03728 -0.03801 5.66131 R4 5.75937 -0.00378 -0.00030 -0.03838 -0.03887 5.72050 R5 5.79673 -0.00077 -0.00156 0.01198 0.01021 5.80695 R6 3.57385 -0.00199 -0.00068 0.00631 0.00563 3.57948 R7 5.55165 -0.00033 0.00009 -0.00748 -0.00721 5.54445 R8 5.58442 -0.00062 -0.00029 -0.00521 -0.00540 5.57902 R9 5.55741 -0.00097 0.00001 -0.01149 -0.01143 5.54598 R10 2.86397 0.00122 -0.00077 0.01242 0.01165 2.87563 R11 2.06105 0.00030 -0.00017 0.00668 0.00650 2.06756 R12 2.07003 0.00128 -0.00003 0.00401 0.00398 2.07401 R13 5.50972 -0.00337 -0.00081 -0.02599 -0.02662 5.48310 R14 5.51828 -0.00331 -0.00077 -0.02704 -0.02758 5.49070 R15 2.63644 -0.00048 -0.00055 0.00778 0.00723 2.64367 R16 2.33498 -0.00057 -0.00066 0.01397 0.01332 2.34829 R17 5.50189 -0.00287 -0.00064 -0.02497 -0.02543 5.47646 R18 5.50547 -0.00297 -0.00059 -0.02695 -0.02737 5.47809 R19 1.85529 0.00313 -0.00045 0.01532 0.01486 1.87015 R20 5.52031 -0.00303 -0.00064 -0.02633 -0.02685 5.49346 R21 5.49495 -0.00271 -0.00058 -0.02315 -0.02355 5.47140 R22 5.45250 -0.00120 0.00055 -0.02082 -0.02045 5.43205 R23 5.47761 -0.00175 0.00050 -0.02655 -0.02625 5.45136 R24 5.50329 -0.00208 0.00000 -0.02326 -0.02349 5.47981 R25 5.36555 0.00153 0.00096 0.00847 0.00927 5.37482 R26 5.45007 0.00014 0.00074 -0.00752 -0.00698 5.44309 R27 5.58826 -0.00283 -0.00047 -0.02631 -0.02697 5.56129 R28 5.93593 -0.00319 -0.00313 0.00502 0.00168 5.93760 R29 5.25740 -0.00186 0.00020 -0.01791 -0.01730 5.24011 R30 5.93097 -0.00303 -0.00313 0.00651 0.00321 5.93417 R31 5.24590 -0.00173 0.00018 -0.01571 -0.01510 5.23080 R32 5.28094 0.00038 0.00033 -0.00263 -0.00255 5.27838 R33 5.26993 0.00042 0.00034 -0.00238 -0.00231 5.26763 R34 5.91607 -0.00325 -0.00307 0.00358 0.00029 5.91635 R35 5.27090 -0.00150 -0.00004 -0.01162 -0.01118 5.25972 R36 5.89714 -0.00314 -0.00307 0.00527 0.00198 5.89912 R37 5.27099 -0.00175 0.00008 -0.01490 -0.01441 5.25658 R38 5.86199 -0.00339 -0.00271 -0.00342 -0.00634 5.85566 R39 5.27940 -0.00203 0.00016 -0.01897 -0.01839 5.26102 R40 5.89173 -0.00361 -0.00271 -0.00559 -0.00852 5.88321 R41 5.28757 -0.00173 -0.00005 -0.01388 -0.01345 5.27412 R42 5.24664 0.00110 0.00045 0.00507 0.00529 5.25193 R43 5.26316 0.00160 0.00034 0.01172 0.01183 5.27499 R44 5.23268 0.00198 0.00033 0.01661 0.01667 5.24935 R45 5.23040 0.00122 0.00051 0.00430 0.00459 5.23499 A1 2.84500 -0.00005 0.00178 -0.03058 -0.02872 2.81628 A2 1.59891 0.00012 -0.00059 0.01843 0.01793 1.61684 A3 1.67474 -0.00026 -0.00111 0.01132 0.00977 1.68451 A4 1.17611 0.00085 0.00193 -0.02120 -0.01939 1.15672 A5 1.68632 -0.00010 0.00001 -0.00246 -0.00237 1.68394 A6 1.62898 0.00020 -0.00008 0.00212 0.00204 1.63102 A7 1.66891 -0.00090 -0.00014 -0.00938 -0.00934 1.65957 A8 2.05497 0.00040 -0.00032 0.00819 0.00782 2.06278 A9 2.05921 0.00008 -0.00044 0.00626 0.00579 2.06499 A10 2.12688 -0.00023 0.00083 -0.01149 -0.01070 2.11618 A11 1.96339 -0.00335 0.00532 -0.10400 -0.09869 1.86470 A12 1.71542 -0.00019 0.00087 -0.01562 -0.01487 1.70055 A13 1.75770 -0.00032 0.00101 -0.01812 -0.01716 1.74053 A14 1.74438 0.00032 0.00094 -0.01224 -0.01147 1.73291 A15 2.04574 0.00030 -0.00069 0.01105 0.01012 2.05586 A16 2.01984 0.00032 -0.00062 0.01079 0.01000 2.02984 A17 2.07313 -0.00051 -0.00043 0.00395 0.00330 2.07643 A18 1.98048 -0.00393 0.00029 -0.02041 -0.02012 1.96035 A19 1.89834 0.00185 -0.00052 0.01765 0.01702 1.91535 A20 1.88750 -0.00003 -0.00024 0.00874 0.00847 1.89597 A21 1.91498 -0.00049 0.00011 -0.00969 -0.00956 1.90542 A22 1.89898 0.00311 0.00032 0.00427 0.00462 1.90360 A23 1.88092 -0.00036 0.00002 0.00057 0.00053 1.88145 A24 2.16391 0.00000 -0.00031 0.00396 0.00322 2.16713 A25 2.18086 -0.00001 -0.00037 0.00408 0.00320 2.18406 A26 1.91533 0.00010 0.00050 -0.00401 -0.00273 1.91260 A27 1.90606 0.00382 -0.00042 0.03548 0.01342 1.91949 A28 2.23304 -0.00011 0.00040 0.00579 -0.01531 2.21774 A29 2.13324 -0.00242 0.00020 0.01166 -0.01024 2.12300 A30 2.13238 0.00044 -0.00060 0.01015 0.00912 2.14150 A31 2.16298 -0.00051 -0.00025 0.00010 -0.00058 2.16240 A32 1.96300 0.00014 0.00059 -0.00552 -0.00427 1.95873 A33 1.93032 0.00054 0.00048 -0.00857 -0.00809 1.92223 A34 2.17591 -0.00052 -0.00033 0.00196 0.00120 2.17711 A35 2.13428 0.00037 -0.00060 0.01077 0.00972 2.14400 A36 1.93026 0.00027 0.00080 -0.00763 -0.00612 1.92414 A37 1.76011 0.00034 -0.00001 0.00530 0.00501 1.76512 A38 1.75573 0.00016 0.00003 0.00391 0.00365 1.75938 A39 2.16846 -0.00135 -0.00050 -0.00471 -0.00493 2.16353 A40 1.80054 -0.00010 0.00008 0.00002 -0.00018 1.80035 A41 1.74945 0.00052 -0.00066 0.01437 0.01350 1.76295 A42 2.17575 -0.00151 -0.00016 -0.01216 -0.01196 2.16379 A43 1.71448 0.00063 -0.00031 0.01294 0.01240 1.72688 A44 1.78404 0.00018 0.00032 0.00028 0.00020 1.78424 A45 2.20003 -0.00095 -0.00057 0.00045 0.00020 2.20023 A46 1.46152 -0.00007 -0.00005 0.00027 0.00027 1.46179 A47 1.64086 -0.00057 0.00165 -0.02694 -0.02624 1.61462 A48 1.43590 -0.00081 0.00259 -0.04144 -0.03730 1.39860 A49 1.47495 -0.00029 0.00023 -0.00549 -0.00517 1.46978 A50 1.63807 -0.00059 0.00156 -0.02504 -0.02453 1.61354 A51 1.43936 -0.00069 0.00257 -0.04119 -0.03711 1.40225 A52 1.98540 0.00079 0.00007 0.00475 0.00491 1.99031 A53 2.27764 0.00106 -0.00105 0.02413 0.02291 2.30054 A54 1.97413 -0.00182 0.00107 -0.03016 -0.02902 1.94511 A55 1.99406 0.00067 0.00045 -0.00109 -0.00050 1.99356 A56 2.27732 0.00105 -0.00138 0.02844 0.02685 2.30417 A57 1.96855 -0.00174 0.00100 -0.02984 -0.02880 1.93976 A58 1.45635 -0.00021 0.00019 -0.00446 -0.00418 1.45217 A59 1.64399 -0.00018 0.00161 -0.02511 -0.02441 1.61958 A60 1.39438 -0.00007 0.00232 -0.03112 -0.02709 1.36729 A61 1.46444 0.00018 0.00003 0.00265 0.00282 1.46726 A62 1.64245 -0.00022 0.00162 -0.02484 -0.02401 1.61844 A63 1.40628 -0.00049 0.00215 -0.03283 -0.02912 1.37716 A64 1.51933 -0.00002 -0.00037 0.00504 0.00483 1.52415 A65 1.63896 -0.00013 0.00168 -0.02485 -0.02401 1.61495 A66 1.41488 -0.00052 0.00199 -0.03106 -0.02750 1.38738 A67 1.49980 -0.00027 -0.00015 -0.00178 -0.00180 1.49800 A68 1.63665 -0.00006 0.00158 -0.02417 -0.02351 1.61313 A69 1.40162 -0.00026 0.00230 -0.03155 -0.02751 1.37411 A70 1.99333 0.00063 0.00031 -0.00034 -0.00001 1.99332 A71 2.21799 0.00143 -0.00154 0.03432 0.03253 2.25052 A72 2.01745 -0.00212 0.00148 -0.03942 -0.03779 1.97966 A73 2.00370 0.00080 0.00002 0.00656 0.00656 2.01026 A74 2.29646 0.00095 -0.00067 0.01569 0.01497 2.31143 A75 1.93246 -0.00182 0.00085 -0.02696 -0.02611 1.90634 A76 1.96752 0.00058 0.00034 -0.00026 0.00012 1.96764 A77 2.32173 0.00092 -0.00090 0.01833 0.01726 2.33899 A78 1.94583 -0.00156 0.00069 -0.02289 -0.02217 1.92367 A79 1.95872 0.00042 0.00065 -0.00834 -0.00765 1.95107 A80 2.21357 0.00148 -0.00163 0.03667 0.03476 2.24833 A81 2.04679 -0.00191 0.00135 -0.03512 -0.03362 2.01318 A82 2.77688 0.00157 -0.00469 0.07654 0.07156 2.84844 A83 2.76098 0.00153 -0.00464 0.07546 0.07053 2.83151 A84 1.50305 -0.00037 -0.00055 0.00396 0.00251 1.50557 A85 1.51102 -0.00035 -0.00083 0.00677 0.00516 1.51618 A86 2.80685 0.00042 -0.00441 0.06592 0.06093 2.86777 A87 1.52680 -0.00065 -0.00047 0.00277 0.00177 1.52857 D1 1.48787 0.00085 -0.00438 0.05810 0.05381 1.54168 D2 -2.71638 0.00078 -0.00291 0.06114 0.05804 -2.65834 D3 -0.65502 0.00118 -0.00336 0.07286 0.06952 -0.58551 D4 1.47611 0.00092 -0.00232 0.05842 0.05617 1.53229 D5 2.05220 0.00021 0.00154 0.00687 0.00828 2.06048 D6 -2.13908 0.00039 0.00141 0.00880 0.01013 -2.12896 D7 -0.00892 -0.00016 0.00166 0.00306 0.00464 -0.00429 D8 -0.01529 0.00025 0.00005 0.00226 0.00223 -0.01306 D9 2.07662 0.00043 -0.00009 0.00419 0.00407 2.08069 D10 -2.07641 -0.00012 0.00017 -0.00155 -0.00141 -2.07783 D11 -2.08235 -0.00017 0.00039 -0.00608 -0.00573 -2.08808 D12 0.00955 0.00000 0.00025 -0.00415 -0.00388 0.00566 D13 2.13971 -0.00054 0.00051 -0.00990 -0.00937 2.13034 D14 2.06310 0.00015 -0.00042 0.00647 0.00601 2.06911 D15 -2.12818 0.00033 -0.00056 0.00840 0.00786 -2.12032 D16 0.00198 -0.00022 -0.00030 0.00265 0.00237 0.00435 D17 -1.74594 -0.00088 -0.00191 0.02103 0.01909 -1.72685 D18 2.29931 0.00039 -0.00137 0.02257 0.02106 2.32037 D19 1.13568 -0.00093 -0.00018 -0.00506 -0.00511 1.13057 D20 -1.10225 0.00034 0.00035 -0.00351 -0.00314 -1.10539 D21 2.83399 -0.00069 -0.00033 -0.00246 -0.00263 2.83136 D22 0.59606 0.00059 0.00021 -0.00092 -0.00066 0.59539 D23 -0.60932 0.00014 0.00006 0.00579 0.00580 -0.60353 D24 -2.84725 0.00142 0.00060 0.00734 0.00776 -2.83949 D25 -2.27393 -0.00050 0.00087 -0.02303 -0.02224 -2.29618 D26 1.74948 0.00098 0.00130 -0.01601 -0.01497 1.73450 D27 1.11636 -0.00040 -0.00049 0.00482 0.00442 1.12078 D28 -1.14342 0.00108 -0.00006 0.01185 0.01169 -1.13173 D29 -0.61623 -0.00045 -0.00041 0.00529 0.00487 -0.61136 D30 -2.87601 0.00103 0.00002 0.01231 0.01214 -2.86387 D31 2.83947 -0.00138 -0.00058 -0.00673 -0.00696 2.83251 D32 0.57970 0.00010 -0.00015 0.00029 0.00031 0.58001 D33 -2.00918 -0.00045 0.00050 -0.00412 -0.00332 -2.01250 D34 2.00902 0.00027 0.00112 -0.00991 -0.00869 2.00033 D35 1.13587 -0.00047 0.00002 -0.00387 -0.00376 1.13211 D36 -1.12912 0.00025 0.00064 -0.00967 -0.00913 -1.13824 D37 2.89117 -0.00108 -0.00013 -0.01068 -0.01062 2.88055 D38 0.62618 -0.00036 0.00049 -0.01648 -0.01598 0.61020 D39 -0.56527 -0.00009 0.00006 0.00168 0.00157 -0.56370 D40 -2.83025 0.00063 0.00068 -0.00412 -0.00380 -2.83405 D41 3.09748 0.00125 0.00005 0.00748 0.00757 3.10505 D42 -1.04912 -0.00070 0.00000 -0.00593 -0.00607 -1.05519 D43 0.98904 -0.00014 -0.00037 0.00903 0.00875 0.99780 D44 1.46454 -0.00007 -0.00030 0.00551 0.00532 1.46986 D45 -1.42405 -0.00054 0.00055 -0.01566 -0.01511 -1.43916 D46 -0.39634 0.00031 -0.00175 0.03231 0.03099 -0.36535 D47 2.99826 -0.00015 -0.00090 0.01114 0.01056 3.00881 D48 -2.98076 0.00028 0.00105 -0.01389 -0.01314 -2.99391 D49 0.41383 -0.00018 0.00189 -0.03506 -0.03358 0.38025 D50 1.43112 0.00053 -0.00068 0.01914 0.01856 1.44968 D51 -1.45485 0.00012 0.00042 -0.00410 -0.00366 -1.45852 D52 -3.01600 0.00022 0.00068 -0.00606 -0.00565 -3.02165 D53 0.38121 -0.00019 0.00177 -0.02931 -0.02787 0.35333 D54 -0.44902 0.00053 -0.00229 0.04391 0.04195 -0.40706 D55 2.94819 0.00013 -0.00120 0.02067 0.01973 2.96792 D56 1.40053 0.00019 0.00000 0.00387 0.00382 1.40435 D57 -1.40162 -0.00031 0.00032 -0.01446 -0.01430 -1.41592 D58 -0.41976 0.00014 -0.00130 0.02521 0.02423 -0.39553 D59 3.06127 -0.00036 -0.00097 0.00688 0.00611 3.06739 D60 -2.99502 -0.00017 0.00165 -0.02417 -0.02276 -3.01778 D61 0.48602 -0.00067 0.00198 -0.04250 -0.04088 0.44513 D62 2.51786 0.00429 0.00321 0.17636 0.17826 2.69612 D63 -0.46690 -0.00480 -0.00272 -0.20527 -0.20658 -0.67348 D64 0.39053 0.00499 0.00360 0.17481 0.17700 0.56752 D65 -2.59424 -0.00411 -0.00233 -0.20682 -0.20784 -2.80208 D66 -1.66337 0.00388 0.00332 0.17719 0.17916 -1.48421 D67 1.63505 -0.00521 -0.00261 -0.20444 -0.20568 1.42937 D68 -1.10919 -0.00017 0.00060 -0.01382 -0.01341 -1.12261 D69 0.31778 -0.00092 0.00303 -0.05238 -0.04787 0.26991 D70 1.81267 0.00023 -0.00024 0.00542 0.00491 1.81758 D71 -3.04354 -0.00053 0.00218 -0.03314 -0.02955 -3.07309 D72 1.10386 0.00021 -0.00096 0.01846 0.01775 1.12161 D73 -0.32805 0.00086 -0.00343 0.05776 0.05285 -0.27521 D74 -1.81539 -0.00019 -0.00012 -0.00098 -0.00078 -1.81617 D75 3.03588 0.00047 -0.00258 0.03831 0.03431 3.07020 D76 -3.00989 -0.00648 -0.00393 -0.22408 -0.22766 3.04564 D77 -0.01441 0.00220 0.00159 0.13069 0.13193 0.11751 D78 -1.09429 -0.00030 0.00113 -0.02248 -0.02163 -1.11591 D79 0.28986 -0.00037 0.00330 -0.05109 -0.04614 0.24372 D80 1.81828 -0.00003 0.00004 -0.00120 -0.00150 1.81678 D81 -3.08075 -0.00010 0.00221 -0.02981 -0.02602 -3.10677 D82 1.10274 0.00015 -0.00105 0.01680 0.01590 1.11864 D83 -0.29439 0.00061 -0.00303 0.04671 0.04220 -0.25218 D84 -1.80514 -0.00027 0.00012 -0.00643 -0.00599 -1.81112 D85 3.08092 0.00019 -0.00186 0.02347 0.02032 3.10124 D86 -1.07366 -0.00012 0.00066 -0.01331 -0.01286 -1.08652 D87 0.33708 -0.00064 0.00251 -0.04255 -0.03870 0.29838 D88 1.76250 0.00037 0.00014 0.00610 0.00585 1.76835 D89 -3.10995 -0.00015 0.00199 -0.02313 -0.01999 -3.12994 D90 1.05221 0.00027 -0.00069 0.01969 0.01930 1.07151 D91 -0.34385 0.00054 -0.00285 0.04953 0.04511 -0.29874 D92 -1.79250 -0.00003 -0.00023 0.00252 0.00269 -1.78981 D93 3.09462 0.00025 -0.00240 0.03236 0.02850 3.12312 D94 -1.68213 -0.00007 0.00018 -0.00324 -0.00303 -1.68516 D95 1.11071 -0.00034 0.00075 -0.01450 -0.01384 1.09687 D96 0.25364 -0.00022 -0.00002 0.00388 0.00340 0.25704 D97 3.04647 -0.00049 0.00055 -0.00738 -0.00741 3.03906 D98 1.68851 0.00008 -0.00040 0.00516 0.00479 1.69330 D99 -1.11393 0.00049 -0.00093 0.02127 0.02057 -1.09337 D100 -0.24942 0.00014 -0.00018 -0.00266 -0.00232 -0.25174 D101 -3.05186 0.00055 -0.00071 0.01345 0.01346 -3.03841 D102 -1.69066 0.00009 0.00016 -0.00111 -0.00098 -1.69164 D103 1.08409 -0.00055 0.00133 -0.02791 -0.02693 1.05715 D104 0.27381 -0.00011 -0.00072 0.01146 0.01029 0.28410 D105 3.04855 -0.00075 0.00045 -0.01534 -0.01566 3.03289 D106 1.73017 -0.00041 0.00031 -0.00924 -0.00905 1.72112 D107 -1.03786 0.00021 -0.00066 0.01350 0.01287 -1.02499 D108 -0.25891 0.00004 0.00082 -0.01516 -0.01392 -0.27283 D109 -3.02694 0.00067 -0.00015 0.00758 0.00799 -3.01895 D110 -1.73065 -0.00018 -0.00010 0.00099 0.00096 -1.72969 D111 1.04635 -0.00074 0.00057 -0.02223 -0.02175 1.02460 D112 0.21894 0.00017 -0.00018 0.01244 0.01181 0.23075 D113 2.99594 -0.00040 0.00049 -0.01078 -0.01090 2.98504 D114 1.66274 0.00051 -0.00024 0.00975 0.00947 1.67222 D115 -1.08760 0.00100 -0.00173 0.03898 0.03761 -1.04999 D116 -0.25373 -0.00001 0.00018 -0.00794 -0.00734 -0.26107 D117 -3.00408 0.00047 -0.00131 0.02129 0.02080 -2.98328 D118 -0.48175 0.00022 0.00043 0.00041 0.00089 -0.48086 D119 2.38180 0.00036 0.00043 -0.00212 -0.00153 2.38027 D120 -2.13861 0.00069 -0.00093 0.02279 0.02315 -2.11546 D121 0.72494 0.00083 -0.00093 0.02025 0.02072 0.74566 D122 -0.63112 0.00101 -0.00322 0.07136 0.06806 -0.56306 D123 0.81953 0.00095 -0.00313 0.07193 0.06977 0.88931 D124 0.47175 -0.00008 -0.00021 -0.00085 -0.00118 0.47057 D125 -2.38341 -0.00035 -0.00029 -0.00159 -0.00197 -2.38538 D126 2.12346 -0.00056 0.00109 -0.02107 -0.02124 2.10222 D127 -0.73170 -0.00083 0.00100 -0.02181 -0.02203 -0.75373 D128 0.64464 -0.00111 0.00336 -0.07385 -0.07046 0.57419 D129 -0.82030 -0.00084 0.00299 -0.06843 -0.06642 -0.88672 D130 -1.26449 0.00180 -0.00189 0.04348 0.04141 -1.22308 D131 1.53011 0.00193 -0.00148 0.03769 0.03588 1.56599 D132 1.26696 -0.00216 0.00195 -0.05082 -0.04875 1.21821 D133 -1.53938 -0.00211 0.00151 -0.03910 -0.03731 -1.57669 D134 -0.45841 0.00022 -0.00011 0.00687 0.00682 -0.45159 D135 2.38700 0.00020 0.00039 -0.00347 -0.00287 2.38413 D136 -2.12461 0.00035 -0.00143 0.02762 0.02742 -2.09719 D137 0.72080 0.00033 -0.00092 0.01728 0.01773 0.73853 D138 -0.51717 0.00114 -0.00443 0.08918 0.08472 -0.43245 D139 0.92389 0.00096 -0.00419 0.08636 0.08303 1.00691 D140 0.43762 -0.00024 0.00000 -0.00350 -0.00361 0.43401 D141 -2.38113 -0.00039 -0.00047 0.00484 0.00397 -2.37716 D142 2.09925 -0.00044 0.00138 -0.02531 -0.02522 2.07403 D143 -0.71950 -0.00058 0.00092 -0.01697 -0.01764 -0.73714 D144 0.62018 -0.00079 0.00321 -0.06818 -0.06495 0.55523 D145 -0.83053 -0.00096 0.00313 -0.07222 -0.06999 -0.90053 D146 -0.45872 0.00021 0.00037 -0.00173 -0.00126 -0.45998 D147 2.33232 0.00055 0.00110 -0.01098 -0.00940 2.32292 D148 -2.10673 0.00031 -0.00122 0.02231 0.02233 -2.08440 D149 0.68431 0.00064 -0.00050 0.01306 0.01419 0.69850 D150 -0.65017 0.00093 -0.00293 0.06633 0.06335 -0.58682 D151 0.85765 0.00089 -0.00329 0.07304 0.07063 0.92828 D152 0.51292 -0.00039 -0.00042 -0.00353 -0.00399 0.50894 D153 -2.34472 -0.00039 -0.00064 0.00660 0.00573 -2.33899 D154 2.16287 -0.00038 0.00100 -0.02514 -0.02531 2.13757 D155 -0.69477 -0.00038 0.00078 -0.01501 -0.01559 -0.71036 D156 0.54431 -0.00123 0.00419 -0.08819 -0.08398 0.46033 D157 -0.94301 -0.00095 0.00430 -0.08811 -0.08469 -1.02770 D158 -1.20247 0.00183 -0.00207 0.04924 0.04730 -1.15517 D159 1.56794 0.00169 -0.00110 0.02938 0.02816 1.59611 D160 1.17091 -0.00166 0.00176 -0.04022 -0.03838 1.13253 D161 -1.60865 -0.00146 0.00093 -0.02327 -0.02223 -1.63088 D162 -1.19365 0.00196 -0.00150 0.04333 0.04181 -1.15184 D163 1.58670 0.00173 -0.00088 0.02372 0.02274 1.60944 D164 1.20284 -0.00178 0.00207 -0.04888 -0.04705 1.15580 D165 -1.53033 -0.00177 0.00068 -0.02457 -0.02380 -1.55413 Item Value Threshold Converged? Maximum Force 0.006480 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.930367 0.001800 NO RMS Displacement 0.096884 0.001200 NO Predicted change in Energy=-9.461456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.109367 0.168778 1.405931 2 16 0 0.895088 -0.576977 -1.467228 3 52 0 0.791502 0.070895 4.898231 4 6 0 -0.737796 0.144092 -2.100996 5 48 0 3.653232 -0.032103 5.537156 6 6 0 -0.950512 -0.122875 -3.583933 7 48 0 -0.626987 2.621846 5.341593 8 8 0 -2.318010 -0.118860 -3.878979 9 48 0 -0.692658 -2.446518 5.168426 10 8 0 -0.090185 -0.098690 -4.480295 11 52 0 4.104063 0.122513 1.337428 12 52 0 -0.285158 2.845305 1.171009 13 1 0 -1.573159 -0.280259 -1.536056 14 52 0 -0.400496 -2.463323 0.921068 15 1 0 -0.732656 1.228029 -1.928940 16 52 0 5.365057 2.302772 5.729249 17 1 0 -2.456147 -0.204060 -4.855220 18 52 0 5.283913 -2.436881 5.524873 19 48 0 4.644738 -2.471982 2.450583 20 48 0 4.713948 2.606999 2.670499 21 52 0 -3.499389 2.885191 5.061474 22 52 0 0.695675 5.193643 5.541469 23 52 0 0.505493 -5.093641 5.079515 24 52 0 -3.556670 -2.629706 4.785204 25 48 0 1.501771 4.645907 2.575820 26 48 0 -2.898932 2.176841 2.071560 27 48 0 -2.999822 -1.670911 1.876078 28 48 0 1.377739 -4.442736 2.178253 29 48 0 3.199936 4.029213 5.873770 30 48 0 3.061443 -4.086889 5.531490 31 52 0 4.154942 5.259427 2.020622 32 52 0 4.011914 -5.045535 1.568353 33 48 0 -3.887632 0.129113 5.047429 34 52 0 -4.788612 0.332381 1.166561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.976089 0.000000 3 Te 3.508103 6.399183 0.000000 4 C 3.963730 1.894179 7.164726 0.000000 5 Cd 4.855782 7.547558 2.933996 8.812125 0.000000 6 C 5.406191 2.844800 8.661366 1.521716 10.217483 7 Cd 4.951959 7.675235 2.952293 7.844978 5.040036 8 O 6.305546 4.043564 9.313672 2.393207 11.150195 9 Cd 4.923762 7.074463 2.934808 7.717370 4.985190 10 O 6.013162 3.205947 9.421406 2.477782 10.694247 11 Te 2.995836 4.318900 4.863645 5.938588 4.226685 12 Te 3.027158 4.479430 4.769563 4.267020 6.546268 13 H 4.006603 2.486971 6.864036 1.094103 8.798129 14 Te 3.072903 3.307687 4.864252 4.005653 6.606951 15 H 3.954292 2.474021 7.090295 1.097520 8.750230 16 Te 6.430856 8.947785 5.156479 10.159599 2.901532 17 H 7.214840 4.779994 10.283611 3.264918 12.056350 18 Te 6.417318 8.462299 5.182989 10.053670 2.905551 19 Cd 4.534729 5.744577 5.225384 7.518803 4.057466 20 Cd 4.531783 6.468554 5.174959 7.652098 4.038279 21 Te 6.479393 8.597790 5.134069 8.151136 7.739307 22 Te 6.520972 9.080840 5.163863 9.271466 6.004630 23 Te 6.446158 7.963158 5.175625 8.974372 5.978032 24 Te 6.404913 7.945109 5.119826 7.941018 7.700367 25 Cd 4.644061 6.632708 5.179654 6.866921 5.939871 26 Cd 4.532311 5.873766 5.103370 5.119844 7.734380 27 Cd 4.526691 5.248306 5.151838 4.922207 7.768675 28 Cd 4.683436 5.335408 5.302341 6.620155 5.992810 29 Cd 6.263787 8.967696 4.735030 9.705504 4.100374 30 Cd 6.240316 8.123708 4.779206 9.517892 4.097748 31 Te 5.963898 7.540249 6.820134 8.191048 6.373227 32 Te 5.969943 6.236775 6.901956 7.934488 6.404260 33 Cd 6.183210 8.112566 4.681874 7.811637 7.558468 34 Te 5.905102 6.329947 6.717992 5.207830 9.513132 6 7 8 9 10 6 C 0.000000 7 Cd 9.343616 0.000000 8 O 1.398971 9.766779 0.000000 9 Cd 9.059227 5.071747 9.482367 0.000000 10 O 1.242663 10.205829 2.307637 9.948521 0.000000 11 Te 7.058947 6.683026 8.277208 6.654697 7.175412 12 Te 5.644667 4.190531 6.198479 6.644455 6.375136 13 H 2.146219 7.524594 2.463765 7.100566 3.301624 14 Te 5.106393 6.741756 5.675722 4.257427 5.904448 15 H 2.147418 7.403684 2.851334 7.992277 2.946586 16 Te 11.511105 6.013042 12.538415 7.717913 11.822076 17 H 1.972233 10.738090 0.989641 10.421708 2.397801 18 Te 11.277988 7.782226 12.312387 5.987198 11.595320 19 Cd 8.558067 7.880108 9.699505 5.989583 8.722906 20 Cd 8.868835 5.971645 9.988714 7.810830 9.029635 21 Te 9.502016 2.898019 9.505350 6.026301 10.562745 22 Te 10.688697 2.898883 11.227191 7.774232 11.360551 23 Te 10.093751 7.802560 10.628981 2.907014 10.802515 24 Te 9.116947 6.039156 9.105311 2.895338 10.211368 25 Cd 8.166855 4.034592 8.885840 7.863816 8.650681 26 Cd 6.408560 4.006604 6.404422 5.986123 7.482908 27 Cd 6.033888 6.005656 5.999534 4.094402 7.165287 28 Cd 7.568668 7.995872 8.309304 4.148803 8.084665 29 Cd 11.131675 4.112084 11.948654 7.588471 11.622011 30 Cd 10.719147 7.658179 11.542993 4.112895 11.228282 31 Te 9.297627 6.391598 10.277663 9.632730 9.433580 32 Te 8.683565 9.723449 9.696055 6.469034 8.825227 33 Cd 9.120887 4.114858 9.066750 4.105651 10.259143 34 Te 6.124171 6.323897 5.636042 6.365064 7.358534 11 12 13 14 15 11 Te 0.000000 12 Te 5.167838 0.000000 13 H 6.375734 4.330855 0.000000 14 Te 5.210657 5.315760 3.489752 0.000000 15 H 5.940132 3.524985 1.770801 4.675356 0.000000 16 Te 5.062779 7.279891 10.372828 8.892461 9.848098 17 H 9.027286 7.094171 3.435451 6.534178 3.685705 18 Te 5.047498 8.824520 10.076069 7.314931 10.256217 19 Cd 2.874517 7.363065 7.704491 5.271989 7.860450 20 Cd 2.884738 5.224588 8.096856 7.411222 7.260984 21 Te 8.905807 5.046642 7.566892 7.439940 7.698499 22 Te 7.416699 5.057434 9.230524 9.009929 8.577484 23 Te 7.359428 8.884167 8.441281 5.003206 9.519190 24 Te 8.840175 7.330822 7.029406 4.992061 8.242384 25 Cd 5.363453 2.899788 7.115464 7.543074 6.080083 26 Cd 7.334927 2.844232 4.561788 5.394158 4.647257 27 Cd 7.346543 5.316271 3.951195 2.880357 5.293586 28 Cd 5.383430 7.542898 6.311110 2.942909 7.313028 29 Cd 6.054597 5.971890 9.811193 8.924426 9.175739 30 Cd 6.032933 8.846968 9.269314 5.989739 9.914714 31 Te 5.182396 5.124871 8.726352 9.033377 7.465910 32 Te 5.174025 8.993779 7.971089 5.153267 8.608113 33 Cd 8.810864 5.948290 6.990468 5.992303 7.735063 34 Te 8.896792 5.157123 4.244833 5.208819 5.180260 16 17 18 19 20 16 Te 0.000000 17 H 13.397255 0.000000 18 Te 4.744751 13.139268 0.000000 19 Cd 5.836677 10.437471 3.140228 0.000000 20 Cd 3.142045 10.767951 5.823490 5.084212 0.000000 21 Te 8.908622 10.438997 10.280349 10.091723 8.558800 22 Te 5.495045 12.130966 8.903768 9.160267 5.574918 23 Te 8.873807 11.462037 5.485437 5.560372 9.100237 24 Te 10.238055 10.001635 8.873567 8.528683 10.014898 25 Cd 5.509934 9.716360 8.553794 7.781920 3.805810 26 Cd 9.038145 7.337918 10.008534 8.869170 7.648510 27 Cd 10.030368 6.910688 9.084089 7.707858 8.856290 28 Cd 8.602916 9.062826 5.521006 3.825090 7.814817 29 Cd 2.772946 12.846132 6.802576 7.488070 3.817835 30 Cd 6.795110 12.385633 2.768022 3.821876 7.464863 31 Te 4.894906 10.992424 8.531559 7.758831 2.787508 32 Te 8.552290 10.321725 4.906843 2.793200 7.763302 33 Cd 9.529004 10.011125 9.535696 9.290352 9.261581 34 Te 11.304758 6.479970 11.318986 9.924780 9.886070 21 22 23 24 25 21 Te 0.000000 22 Te 4.812266 0.000000 23 Te 8.927551 10.299407 0.000000 24 Te 5.522110 8.936395 4.760122 0.000000 25 Cd 5.855783 3.121679 10.105437 9.132565 0.000000 26 Cd 3.130798 5.836314 8.573086 5.558720 5.071169 27 Cd 5.581612 8.614749 5.853573 3.113259 7.788207 28 Cd 9.262714 10.229185 3.098679 5.867851 9.098180 29 Cd 6.844675 2.781662 9.545540 9.548712 3.760393 30 Cd 9.585162 9.577329 2.784010 6.817605 9.350416 31 Te 8.571614 4.936316 11.395672 11.373227 2.779203 32 Te 11.468129 11.472743 4.962415 8.571337 10.061801 33 Cd 2.783325 6.848375 6.824788 2.790946 7.453586 34 Te 4.832110 8.535168 8.531147 4.835930 7.756380 26 27 28 29 30 26 Cd 0.000000 27 Cd 3.854035 0.000000 28 Cd 7.881631 5.190122 0.000000 29 Cd 7.421878 9.322551 9.420784 0.000000 30 Cd 9.312975 7.479165 3.769042 8.124496 0.000000 31 Te 7.698186 9.961984 10.093051 4.155985 10.043683 32 Te 10.008782 7.787633 2.770238 10.077051 4.186747 33 Cd 3.745198 3.753100 7.540431 8.131866 8.142397 34 Te 2.791406 2.777835 7.864424 9.982049 10.010290 31 32 33 34 31 Te 0.000000 32 Te 10.315873 0.000000 33 Cd 10.008230 10.063984 0.000000 34 Te 10.246578 10.321467 3.989263 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.108383 -0.015763 1.936275 2 16 0 -1.224917 0.277254 4.679376 3 52 0 0.170261 0.019955 -1.560561 4 6 0 -2.086045 -1.356908 5.098765 5 48 0 2.348214 1.976935 -1.747868 6 6 0 -2.662723 -1.361495 6.506970 7 48 0 0.825627 -2.818867 -2.037657 8 8 0 -3.730862 -2.261716 6.583130 9 48 0 -2.514043 0.992745 -2.239746 10 8 0 -2.152972 -0.867052 7.526721 11 52 0 2.088116 1.950145 2.470722 12 52 0 0.533222 -2.967120 2.140030 13 1 0 -2.889642 -1.546081 4.380778 14 52 0 -3.010919 0.991848 1.988587 15 1 0 -1.356074 -2.171389 5.007589 16 52 0 5.161817 1.312294 -1.501335 17 1 0 -4.050807 -2.332513 7.516945 18 52 0 2.016961 4.861936 -1.651613 19 48 0 1.006951 4.329438 1.273684 20 48 0 4.363852 0.514248 1.431040 21 52 0 -1.197601 -4.887833 -2.193988 22 52 0 3.502215 -3.914993 -1.842966 23 52 0 -3.337158 3.779451 -2.153262 24 52 0 -4.835479 -0.735442 -2.325125 25 48 0 3.260208 -3.118343 1.165632 26 48 0 -1.700653 -4.102742 0.794736 27 48 0 -4.284782 -1.245087 0.696360 28 48 0 -2.747642 3.708481 0.887996 29 48 0 4.679104 -1.394620 -1.860267 30 48 0 -0.704478 4.684388 -2.125103 31 52 0 5.545431 -1.898955 2.173012 32 52 0 -1.268479 5.839873 1.859317 33 48 0 -3.263774 -3.038993 -2.438158 34 52 0 -4.449755 -3.960638 1.257547 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0111932 0.0111564 0.0080685 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3256.0722076586 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12120 LenP2D= 29764. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7574 S= 0.5037 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -969.079299819 A.U. after 21 cycles Convg = 0.3194D-08 -V/T = 2.2249 = 0.0000 = 0.0000 = 0.5000 = 0.7530 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7530, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12120 LenP2D= 29764. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.001433001 0.002260136 -0.005476406 2 16 -0.002235775 0.001529354 0.002227023 3 52 -0.000000056 -0.000903775 0.002167297 4 6 -0.001401440 -0.008404285 -0.001196127 5 48 0.003556490 0.000153391 -0.000903706 6 6 0.002937114 0.024959830 -0.007289219 7 48 -0.001444080 0.002120111 -0.001154899 8 8 0.003845122 -0.008202790 -0.001646046 9 48 -0.001346810 -0.002043053 -0.001887310 10 8 -0.005599787 -0.009260563 0.007151006 11 52 -0.003402699 0.000328175 0.000056144 12 52 0.003233806 -0.002789166 -0.000813256 13 1 0.001759501 0.000401815 0.000480182 14 52 0.002062440 -0.000150293 0.002540966 15 1 0.000836093 -0.000725778 -0.001713428 16 52 -0.003312992 -0.001490113 -0.001200852 17 1 0.000232312 0.001043774 0.003753412 18 52 -0.003141865 0.001637217 -0.000947604 19 48 0.000936916 0.002193777 0.002441350 20 48 0.001118450 -0.002872297 0.002199750 21 52 0.003333391 -0.002447318 -0.000574395 22 52 0.000567210 -0.003598496 -0.001327372 23 52 0.000972695 0.003419394 -0.000875565 24 52 0.002911199 0.002664761 -0.000170827 25 48 -0.003602475 -0.000840464 0.001539574 26 48 -0.000393800 0.002205019 0.003412069 27 48 0.000266707 -0.003033779 0.002736005 28 48 -0.004144283 0.001618252 0.001000801 29 48 0.001606619 0.002541620 -0.003243315 30 48 0.001312429 -0.002282558 -0.003347600 31 52 0.000903022 0.001365544 0.002364950 32 52 0.001139857 -0.001592490 0.002087703 33 48 -0.003037261 0.000080339 -0.004298890 34 52 -0.001901050 0.000114709 0.001908586 ------------------------------------------------------------------- Cartesian Forces: Max 0.024959830 RMS 0.003753300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009213505 RMS 0.001384624 Search for a local minimum. Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.00D-03 DEPred=-9.46D-03 R= 4.23D-01 Trust test= 4.23D-01 RLast= 7.07D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00236 0.00370 0.00421 0.00452 Eigenvalues --- 0.00612 0.00637 0.01312 0.01321 0.01371 Eigenvalues --- 0.01399 0.01811 0.02012 0.02067 0.02271 Eigenvalues --- 0.02461 0.02672 0.02711 0.03033 0.03306 Eigenvalues --- 0.03358 0.03446 0.03978 0.04828 0.04974 Eigenvalues --- 0.05133 0.05602 0.05688 0.05833 0.06071 Eigenvalues --- 0.06136 0.06292 0.06387 0.06527 0.06630 Eigenvalues --- 0.06720 0.06788 0.06873 0.06994 0.07062 Eigenvalues --- 0.07149 0.07170 0.07213 0.07288 0.07342 Eigenvalues --- 0.07456 0.07578 0.07599 0.07679 0.07806 Eigenvalues --- 0.07847 0.07888 0.07936 0.08035 0.08181 Eigenvalues --- 0.08193 0.08361 0.08395 0.08476 0.08565 Eigenvalues --- 0.08742 0.09109 0.09478 0.09804 0.09906 Eigenvalues --- 0.10521 0.10643 0.11472 0.11708 0.12106 Eigenvalues --- 0.12159 0.12357 0.12963 0.13636 0.13810 Eigenvalues --- 0.14336 0.15060 0.15450 0.15670 0.15906 Eigenvalues --- 0.16356 0.16802 0.16993 0.17742 0.18070 Eigenvalues --- 0.18854 0.22301 0.24751 0.25480 0.28838 Eigenvalues --- 0.32666 0.37242 0.38218 0.44471 0.56765 Eigenvalues --- 0.89103 RFO step: Lambda=-5.97008436D-03 EMin= 2.16117678D-03 Quartic linear search produced a step of -0.26093. Iteration 1 RMS(Cart)= 0.05902028 RMS(Int)= 0.00166394 Iteration 2 RMS(Cart)= 0.00230583 RMS(Int)= 0.00046454 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00046453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.62399 -0.00206 -0.00819 -0.03765 -0.04585 5.57815 R2 6.62935 0.00122 -0.02328 0.00993 -0.01393 6.61542 R3 5.66131 -0.00285 0.00992 -0.05465 -0.04468 5.61663 R4 5.72050 -0.00345 0.01014 -0.05914 -0.04899 5.67151 R5 5.80695 -0.00063 -0.00266 -0.01113 -0.01377 5.79318 R6 3.57948 -0.00218 -0.00147 -0.00614 -0.00761 3.57187 R7 5.54445 0.00060 0.00188 -0.00132 0.00022 5.54467 R8 5.57902 0.00006 0.00141 -0.01006 -0.00897 5.57006 R9 5.54598 -0.00006 0.00298 -0.01029 -0.00763 5.53836 R10 2.87563 -0.00361 -0.00304 0.00736 0.00432 2.87994 R11 2.06756 -0.00125 -0.00170 -0.00047 -0.00216 2.06539 R12 2.07401 -0.00098 -0.00104 0.00225 0.00121 2.07522 R13 5.48310 -0.00199 0.00695 -0.04435 -0.03753 5.44557 R14 5.49070 -0.00198 0.00720 -0.04558 -0.03852 5.45218 R15 2.64367 -0.00446 -0.00189 -0.00405 -0.00593 2.63774 R16 2.34829 -0.00921 -0.00347 -0.00474 -0.00822 2.34008 R17 5.47646 -0.00167 0.00663 -0.03980 -0.03324 5.44322 R18 5.47809 -0.00171 0.00714 -0.04156 -0.03451 5.44358 R19 1.87015 -0.00382 -0.00388 0.00161 -0.00227 1.86788 R20 5.49346 -0.00168 0.00701 -0.04025 -0.03333 5.46013 R21 5.47140 -0.00140 0.00614 -0.03403 -0.02799 5.44341 R22 5.43205 -0.00039 0.00534 -0.00744 -0.00196 5.43010 R23 5.45136 -0.00087 0.00685 -0.01785 -0.01087 5.44050 R24 5.47981 -0.00115 0.00613 -0.02268 -0.01639 5.46342 R25 5.37482 0.00143 -0.00242 0.03581 0.03349 5.40831 R26 5.44309 0.00033 0.00182 0.00935 0.01129 5.45438 R27 5.56129 -0.00215 0.00704 -0.04192 -0.03476 5.52653 R28 5.93760 -0.00328 -0.00044 -0.06037 -0.06067 5.87694 R29 5.24011 -0.00066 0.00451 -0.01155 -0.00716 5.23295 R30 5.93417 -0.00302 -0.00084 -0.05758 -0.05828 5.87589 R31 5.23080 -0.00067 0.00394 -0.01050 -0.00669 5.22411 R32 5.27838 0.00065 0.00067 0.00928 0.01013 5.28852 R33 5.26763 0.00079 0.00060 0.01087 0.01165 5.27928 R34 5.91635 -0.00335 -0.00007 -0.06071 -0.06063 5.85572 R35 5.25972 -0.00069 0.00292 -0.01332 -0.01052 5.24920 R36 5.89912 -0.00322 -0.00052 -0.05901 -0.05929 5.83983 R37 5.25658 -0.00072 0.00376 -0.01162 -0.00798 5.24860 R38 5.85566 -0.00327 0.00165 -0.06224 -0.06040 5.79526 R39 5.26102 -0.00089 0.00480 -0.01391 -0.00923 5.25178 R40 5.88321 -0.00362 0.00222 -0.06507 -0.06269 5.82052 R41 5.27412 -0.00087 0.00351 -0.01635 -0.01296 5.26116 R42 5.25193 0.00106 -0.00138 0.02013 0.01894 5.27087 R43 5.27499 0.00101 -0.00309 0.02284 0.01995 5.29494 R44 5.24935 0.00121 -0.00435 0.02742 0.02326 5.27260 R45 5.23499 0.00127 -0.00120 0.02254 0.02152 5.25651 A1 2.81628 0.00079 0.00749 0.00463 0.01203 2.82830 A2 1.61684 -0.00029 -0.00468 0.00811 0.00336 1.62020 A3 1.68451 -0.00077 -0.00255 -0.01260 -0.01482 1.66969 A4 1.15672 0.00170 0.00506 0.02256 0.02776 1.18449 A5 1.68394 -0.00012 0.00062 -0.00344 -0.00298 1.68096 A6 1.63102 0.00025 -0.00053 0.00178 0.00124 1.63226 A7 1.65957 -0.00091 0.00244 -0.01803 -0.01568 1.64389 A8 2.06278 0.00042 -0.00204 0.00576 0.00375 2.06653 A9 2.06499 0.00012 -0.00151 -0.00016 -0.00182 2.06317 A10 2.11618 -0.00031 0.00279 0.00031 0.00314 2.11932 A11 1.86470 0.00201 0.02575 -0.00492 0.02083 1.88554 A12 1.70055 -0.00013 0.00388 -0.00576 -0.00169 1.69886 A13 1.74053 -0.00035 0.00448 -0.00660 -0.00201 1.73852 A14 1.73291 0.00031 0.00299 0.00028 0.00347 1.73638 A15 2.05586 0.00017 -0.00264 0.00261 0.00000 2.05586 A16 2.02984 0.00031 -0.00261 0.00479 0.00219 2.03203 A17 2.07643 -0.00038 -0.00086 -0.00114 -0.00203 2.07440 A18 1.96035 0.00090 0.00525 -0.00427 0.00099 1.96134 A19 1.91535 -0.00128 -0.00444 -0.00101 -0.00543 1.90993 A20 1.89597 0.00006 -0.00221 -0.00668 -0.00889 1.88708 A21 1.90542 0.00172 0.00249 0.00478 0.00725 1.91268 A22 1.90360 -0.00207 -0.00121 0.00664 0.00541 1.90901 A23 1.88145 0.00064 -0.00014 0.00073 0.00055 1.88200 A24 2.16713 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3.00344 D48 -2.99391 0.00026 0.00343 0.00185 0.00559 -2.98831 D49 0.38025 -0.00009 0.00876 -0.01415 -0.00507 0.37519 D50 1.44968 0.00037 -0.00484 0.01292 0.00806 1.45774 D51 -1.45852 0.00015 0.00096 0.00154 0.00245 -1.45607 D52 -3.02165 0.00007 0.00147 0.00312 0.00491 -3.01675 D53 0.35333 -0.00015 0.00727 -0.00826 -0.00071 0.35262 D54 -0.40706 0.00036 -0.01095 0.01711 0.00588 -0.40119 D55 2.96792 0.00014 -0.00515 0.00573 0.00026 2.96819 D56 1.40435 0.00023 -0.00100 0.00961 0.00870 1.41305 D57 -1.41592 -0.00029 0.00373 -0.01664 -0.01280 -1.42872 D58 -0.39553 0.00012 -0.00632 0.01472 0.00813 -0.38740 D59 3.06739 -0.00040 -0.00159 -0.01153 -0.01338 3.05401 D60 -3.01778 -0.00013 0.00594 0.00155 0.00779 -3.00999 D61 0.44513 -0.00064 0.01067 -0.02471 -0.01371 0.43142 D62 2.69612 -0.00423 -0.04651 -0.04190 -0.08843 2.60769 D63 -0.67348 0.00448 0.05390 -0.00286 0.05104 -0.62244 D64 0.56752 -0.00441 -0.04618 -0.04113 -0.08729 0.48023 D65 -2.80208 0.00430 0.05423 -0.00209 0.05217 -2.74990 D66 -1.48421 -0.00498 -0.04675 -0.04854 -0.09531 -1.57952 D67 1.42937 0.00373 0.05367 -0.00949 0.04416 1.47354 D68 -1.12261 -0.00021 0.00350 -0.01113 -0.00754 -1.13015 D69 0.26991 -0.00023 0.01249 -0.01802 -0.00670 0.26321 D70 1.81758 0.00002 -0.00128 0.00213 0.00101 1.81859 D71 -3.07309 0.00000 0.00771 -0.00476 0.00185 -3.07124 D72 1.12161 0.00019 -0.00463 0.00923 0.00449 1.12611 D73 -0.27521 0.00009 -0.01379 0.01624 0.00355 -0.27165 D74 -1.81617 -0.00006 0.00020 -0.00447 -0.00443 -1.82059 D75 3.07020 -0.00016 -0.00895 0.00254 -0.00536 3.06483 D76 3.04564 0.00358 0.05940 -0.03309 0.02607 3.07170 D77 0.11751 -0.00481 -0.03442 -0.07092 -0.10510 0.01241 D78 -1.11591 -0.00024 0.00564 -0.00983 -0.00417 -1.12008 D79 0.24372 0.00029 0.01204 -0.01237 -0.00189 0.24183 D80 1.81678 -0.00013 0.00039 -0.00036 0.00013 1.81691 D81 -3.10677 0.00039 0.00679 -0.00289 0.00241 -3.10436 D82 1.11864 0.00020 -0.00415 0.00520 0.00103 1.11967 D83 -0.25218 -0.00011 -0.01101 0.00920 -0.00066 -0.25285 D84 -1.81112 0.00001 0.00156 -0.00522 -0.00378 -1.81490 D85 3.10124 -0.00030 -0.00530 -0.00122 -0.00547 3.09577 D86 -1.08652 -0.00021 0.00335 -0.01064 -0.00716 -1.09368 D87 0.29838 -0.00004 0.01010 -0.01632 -0.00732 0.29106 D88 1.76835 0.00020 -0.00153 0.01262 0.01130 1.77965 D89 -3.12994 0.00037 0.00522 0.00694 0.01115 -3.11879 D90 1.07151 0.00032 -0.00504 0.01935 0.01426 1.08577 D91 -0.29874 0.00007 -0.01177 0.02298 0.01280 -0.28594 D92 -1.78981 0.00005 -0.00070 -0.00209 -0.00298 -1.79279 D93 3.12312 -0.00020 -0.00744 0.00154 -0.00444 3.11868 D94 -1.68516 -0.00005 0.00079 0.00138 0.00223 -1.68292 D95 1.09687 -0.00050 0.00361 -0.01259 -0.00906 1.08781 D96 0.25704 -0.00024 -0.00089 0.01153 0.01073 0.26777 D97 3.03906 -0.00069 0.00193 -0.00244 -0.00057 3.03850 D98 1.69330 0.00003 -0.00125 -0.00389 -0.00522 1.68808 D99 -1.09337 0.00060 -0.00537 0.01920 0.01391 -1.07945 D100 -0.25174 0.00015 0.00061 -0.01457 -0.01410 -0.26584 D101 -3.03841 0.00072 -0.00351 0.00852 0.00503 -3.03337 D102 -1.69164 0.00009 0.00026 0.00405 0.00445 -1.68719 D103 1.05715 -0.00057 0.00703 -0.01707 -0.00997 1.04718 D104 0.28410 -0.00016 -0.00269 0.00721 0.00466 0.28876 D105 3.03289 -0.00082 0.00409 -0.01391 -0.00976 3.02313 D106 1.72112 -0.00040 0.00236 -0.00815 -0.00591 1.71521 D107 -1.02499 0.00034 -0.00336 0.01268 0.00937 -1.01562 D108 -0.27283 0.00011 0.00363 -0.00950 -0.00603 -0.27887 D109 -3.01895 0.00085 -0.00209 0.01133 0.00925 -3.00970 D110 -1.72969 -0.00019 -0.00025 0.00147 0.00139 -1.72830 D111 1.02460 -0.00086 0.00567 -0.03087 -0.02526 0.99934 D112 0.23075 0.00023 -0.00308 0.02439 0.02146 0.25222 D113 2.98504 -0.00043 0.00284 -0.00796 -0.00518 2.97986 D114 1.67222 0.00055 -0.00247 0.00800 0.00542 1.67764 D115 -1.04999 0.00102 -0.00981 0.02591 0.01603 -1.03397 D116 -0.26107 -0.00007 0.00192 -0.01728 -0.01540 -0.27647 D117 -2.98328 0.00040 -0.00543 0.00063 -0.00479 -2.98807 D118 -0.48086 0.00040 -0.00023 0.01313 0.01303 -0.46782 D119 2.38027 0.00030 0.00040 -0.00019 0.00021 2.38048 D120 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0.71564 D138 -0.43245 0.00099 -0.02211 0.09121 0.06892 -0.36353 D139 1.00691 0.00070 -0.02166 0.08594 0.06374 1.07065 D140 0.43401 -0.00027 0.00094 -0.00750 -0.00662 0.42739 D141 -2.37716 -0.00034 -0.00104 0.00221 0.00129 -2.37587 D142 2.07403 0.00047 0.00658 0.00508 0.01231 2.08634 D143 -0.73714 0.00039 0.00460 0.01479 0.02021 -0.71692 D144 0.55523 -0.00082 0.01695 -0.07718 -0.06012 0.49511 D145 -0.90053 -0.00069 0.01826 -0.07784 -0.05908 -0.95961 D146 -0.45998 0.00036 0.00033 0.00968 0.01011 -0.44987 D147 2.32292 0.00065 0.00245 0.00342 0.00575 2.32867 D148 -2.08440 -0.00047 -0.00583 -0.00456 -0.01098 -2.09539 D149 0.69850 -0.00019 -0.00370 -0.01083 -0.01534 0.68315 D150 -0.58682 0.00100 -0.01653 0.07890 0.06228 -0.52455 D151 0.92828 0.00060 -0.01843 0.07279 0.05381 0.98210 D152 0.50894 -0.00060 0.00104 -0.01960 -0.01868 0.49026 D153 -2.33899 -0.00043 -0.00150 0.00062 -0.00084 -2.33983 D154 2.13757 0.00058 0.00660 -0.00262 0.00456 2.14213 D155 -0.71036 0.00075 0.00407 0.01759 0.02239 -0.68797 D156 0.46033 -0.00119 0.02191 -0.09696 -0.07483 0.38550 D157 -1.02770 -0.00067 0.02210 -0.08642 -0.06372 -1.09142 D158 -1.15517 0.00161 -0.01234 0.03134 0.01895 -1.13623 D159 1.59611 0.00150 -0.00735 0.01648 0.00910 1.60520 D160 1.13253 -0.00151 0.01001 -0.02731 -0.01732 1.11521 D161 -1.63088 -0.00121 0.00580 -0.01246 -0.00657 -1.63744 D162 -1.15184 0.00192 -0.01091 0.04160 0.03063 -1.12121 D163 1.60944 0.00161 -0.00593 0.01417 0.00814 1.61758 D164 1.15580 -0.00160 0.01228 -0.03131 -0.01897 1.13682 D165 -1.55413 -0.00167 0.00621 -0.01840 -0.01214 -1.56627 Item Value Threshold Converged? Maximum Force 0.009214 0.000450 NO RMS Force 0.001385 0.000300 NO Maximum Displacement 0.322554 0.001800 NO RMS Displacement 0.058231 0.001200 NO Predicted change in Energy=-4.161180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.079901 0.132426 1.399700 2 16 0 0.841414 -0.587726 -1.452981 3 52 0 0.793634 0.060154 4.887956 4 6 0 -0.709088 0.247236 -2.139612 5 48 0 3.662446 -0.024380 5.497700 6 6 0 -0.895108 -0.010509 -3.630097 7 48 0 -0.628331 2.605986 5.317833 8 8 0 -2.250246 -0.023599 -3.964427 9 48 0 -0.680728 -2.453510 5.199680 10 8 0 -0.014365 -0.105600 -4.495357 11 52 0 4.050535 0.087388 1.314612 12 52 0 -0.315367 2.778322 1.155000 13 1 0 -1.586192 -0.109571 -1.593778 14 52 0 -0.421631 -2.509787 0.997062 15 1 0 -0.620937 1.327822 -1.964913 16 52 0 5.351194 2.305148 5.657271 17 1 0 -2.366611 -0.126926 -4.940538 18 52 0 5.283154 -2.411312 5.504873 19 48 0 4.624835 -2.481575 2.466788 20 48 0 4.689129 2.567432 2.629961 21 52 0 -3.488291 2.851380 5.078499 22 52 0 0.685127 5.164895 5.475243 23 52 0 0.526061 -5.078237 5.145259 24 52 0 -3.537418 -2.641308 4.881096 25 48 0 1.454631 4.599934 2.536084 26 48 0 -2.930305 2.126011 2.118008 27 48 0 -3.025683 -1.744737 1.979163 28 48 0 1.351132 -4.465702 2.255826 29 48 0 3.211715 4.057569 5.798272 30 48 0 3.095725 -4.101071 5.552075 31 52 0 4.117482 5.226433 1.991570 32 52 0 3.995443 -5.084515 1.654061 33 48 0 -3.921762 0.107711 5.096316 34 52 0 -4.846493 0.255216 1.293795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.951827 0.000000 3 Te 3.500729 6.374129 0.000000 4 C 3.967416 1.890153 7.188873 0.000000 5 Cd 4.846415 7.522470 2.934112 8.804126 0.000000 6 C 5.405547 2.844032 8.684128 1.524001 10.202361 7 Cd 4.938454 7.629147 2.947548 7.822002 5.036065 8 O 6.315700 4.022929 9.361459 2.403844 11.157588 9 Cd 4.922065 7.075025 2.930772 7.820489 4.985244 10 O 6.000481 3.197007 9.419497 2.481263 10.648321 11 Te 2.972194 4.291132 4.834970 5.883131 4.202539 12 Te 3.001236 4.412481 4.749029 4.173234 6.522053 13 H 4.015909 2.478251 6.906899 1.092958 8.822954 14 Te 3.065616 3.360404 4.818768 4.185993 6.566025 15 H 3.955052 2.463710 7.111245 1.098160 8.710133 16 Te 6.410272 8.902951 5.138404 10.087290 2.881672 17 H 7.221103 4.760968 10.325767 3.276059 12.054744 18 Te 6.402374 8.453772 5.161833 10.070402 2.885167 19 Cd 4.531913 5.767628 5.196204 7.557518 4.018759 20 Cd 4.524304 6.436642 5.153626 7.567885 3.999437 21 Te 6.464879 8.557688 5.114894 8.161291 7.718729 22 Te 6.487808 9.006518 5.139559 9.171326 5.982768 23 Te 6.441037 7.987547 5.151782 9.107997 5.958405 24 Te 6.413529 7.969435 5.104504 8.101449 7.685477 25 Cd 4.624978 6.572709 5.155369 6.744613 5.918606 26 Cd 4.535648 5.860221 5.080168 5.156639 7.714329 27 Cd 4.551411 5.298370 5.128928 5.128243 7.750536 28 Cd 4.685008 5.390155 5.265196 6.765809 5.964668 29 Cd 6.268877 8.931840 4.759739 9.638534 4.117743 30 Cd 6.263247 8.154528 4.801715 9.620106 4.116253 31 Te 5.960379 7.510127 6.791720 8.071855 6.330169 32 Te 5.981769 6.310525 6.868571 8.059289 6.363129 33 Cd 6.219503 8.128024 4.720237 7.918295 7.595971 34 Te 5.928612 6.372410 6.690821 5.376473 9.494896 6 7 8 9 10 6 C 0.000000 7 Cd 9.326450 0.000000 8 O 1.395832 9.782928 0.000000 9 Cd 9.164015 5.061147 9.609824 0.000000 10 O 1.238316 10.199430 2.299516 9.997523 0.000000 11 Te 6.994220 6.652887 8.220730 6.628331 7.093405 12 Te 5.568737 4.178137 6.148418 6.623065 6.350917 13 H 2.152674 7.487464 2.463399 7.243272 3.299973 14 Te 5.280262 6.699472 5.843059 4.210974 6.009380 15 H 2.153865 7.394062 2.911879 8.101447 2.970821 16 Te 11.429513 5.996703 12.481267 7.696642 11.733576 17 H 1.973862 10.757537 0.988439 10.539413 2.394097 18 Te 11.286383 7.755896 12.333731 5.971835 11.549226 19 Cd 8.587662 7.849044 9.729795 5.968122 8.697063 20 Cd 8.775979 5.958315 9.917374 7.787726 8.946403 21 Te 9.526523 2.880429 9.569366 6.003245 10.605216 22 Te 10.591938 2.880619 11.164419 7.744778 11.299570 23 Te 10.232715 7.772366 10.781633 2.889376 10.860970 24 Te 9.292110 6.015615 9.314101 2.880527 10.332453 25 Cd 8.049798 4.006581 8.795443 7.836171 8.587268 26 Cd 6.461227 3.970937 6.486857 5.960647 7.564350 27 Cd 6.245854 5.985216 6.236175 4.046345 7.326269 28 Cd 7.716115 7.956314 8.449482 4.104102 8.151905 29 Cd 11.059358 4.133263 11.907948 7.609439 11.562801 30 Cd 10.815347 7.675160 11.651995 4.135244 11.251105 31 Te 9.173590 6.360308 10.177656 9.607097 9.358577 32 Te 8.808255 9.692591 9.807595 6.431188 8.870373 33 Cd 9.237147 4.139702 9.214568 4.132171 10.359220 34 Te 6.318921 6.285849 5.870872 6.320343 7.549432 11 12 13 14 15 11 Te 0.000000 12 Te 5.131052 0.000000 13 H 6.345882 4.184579 0.000000 14 Te 5.181354 5.291534 3.718829 0.000000 15 H 5.840943 3.454154 1.770750 4.851831 0.000000 16 Te 5.046669 7.252879 10.321623 8.844584 9.732379 17 H 8.963961 7.057171 3.436592 6.687008 3.744064 18 Te 5.032012 8.786190 10.142819 7.271494 10.229229 19 Cd 2.873483 7.334364 7.790472 5.256207 7.853000 20 Cd 2.878987 5.221586 8.024087 7.386771 7.130659 21 Te 8.867942 5.046447 7.543506 7.403016 7.755811 22 Te 7.376849 5.035992 9.107685 8.954316 8.472594 23 Te 7.333448 8.851874 8.635037 4.970170 9.638866 24 Te 8.817178 7.323782 7.220870 4.981079 8.433723 25 Cd 5.347316 2.891117 6.962887 7.512462 5.939165 26 Cd 7.316663 2.861956 4.536719 5.388933 4.758206 27 Cd 7.339699 5.336958 4.184711 2.886332 5.547896 28 Cd 5.376179 7.514314 6.513310 2.924513 7.434287 29 Cd 6.047244 5.969652 9.748198 8.909713 9.077873 30 Cd 6.034149 8.848495 9.429509 5.970940 9.989573 31 Te 5.183873 5.132567 8.594158 9.024505 7.301064 32 Te 5.183324 8.980888 8.151882 5.154747 8.690570 33 Cd 8.823788 5.972622 7.089390 5.992170 7.889554 34 Te 8.898635 5.188105 4.370435 5.226155 5.442883 16 17 18 19 20 16 Te 0.000000 17 H 13.333906 0.000000 18 Te 4.719413 13.147013 0.000000 19 Cd 5.798232 10.454338 3.109386 0.000000 20 Cd 3.109940 10.693713 5.779783 5.052052 0.000000 21 Te 8.875238 10.512354 10.237967 10.054066 8.540852 22 Te 5.475716 12.074973 8.862373 9.112661 5.556480 23 Te 8.835069 11.601997 5.465504 5.542274 9.061684 24 Te 10.201828 10.205753 8.845591 8.513328 9.993731 25 Cd 5.494639 9.635610 8.522258 7.759044 3.821237 26 Cd 9.007868 7.430784 9.975924 8.856163 7.649360 27 Cd 10.005105 7.136803 9.050510 7.701373 8.862092 28 Cd 8.568241 9.188811 5.498875 3.833849 7.794048 29 Cd 2.769157 12.804287 6.798777 7.473693 3.800191 30 Cd 6.792485 12.479018 2.764481 3.805251 7.452961 31 Te 4.846991 10.897524 8.487476 7.739291 2.793673 32 Te 8.512982 10.418357 4.861374 2.798563 7.745055 33 Cd 9.546262 10.159330 9.552114 9.309304 9.288734 34 Te 11.279848 6.720324 11.289522 9.928343 9.902513 21 22 23 24 25 21 Te 0.000000 22 Te 4.788233 0.000000 23 Te 8.888099 10.249680 0.000000 24 Te 5.496454 8.894926 4.745552 0.000000 25 Cd 5.826988 3.090303 10.066629 9.102484 0.000000 26 Cd 3.098712 5.794582 8.544700 5.543517 5.052004 27 Cd 5.562750 8.586950 5.809585 3.080086 7.787055 28 Cd 9.215595 10.176277 3.066719 5.841093 9.070558 29 Cd 6.845659 2.777439 9.544742 9.553374 3.744780 30 Cd 9.586977 9.574707 2.779123 6.824933 9.353977 31 Te 8.545045 4.890893 11.359150 11.351132 2.789224 32 Te 11.432912 11.428474 4.921902 8.551433 10.050982 33 Cd 2.777757 6.851432 6.832246 2.784088 7.459253 34 Te 4.786311 8.496369 8.493752 4.792938 7.753969 26 27 28 29 30 26 Cd 0.000000 27 Cd 3.874412 0.000000 28 Cd 7.861322 5.161076 0.000000 29 Cd 7.416175 9.335817 9.415776 0.000000 30 Cd 9.321073 7.469248 3.747242 8.163177 0.000000 31 Te 7.700643 9.981091 10.082659 4.083827 10.036111 32 Te 10.008642 7.781775 2.781624 10.068088 4.119608 33 Cd 3.731868 3.735126 7.535775 8.184168 8.195529 34 Te 2.801961 2.790141 7.850040 9.984133 10.009447 31 32 33 34 31 Te 0.000000 32 Te 10.317192 0.000000 33 Cd 10.023483 10.074248 0.000000 34 Te 10.273886 10.335490 3.916127 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.076850 -0.043043 1.953432 2 16 0 0.643797 -0.958085 4.701987 3 52 0 -0.122092 0.085816 -1.539263 4 6 0 2.335294 -0.282104 5.206534 5 48 0 -3.044733 0.246767 -1.742439 6 6 0 2.701646 -0.646642 6.640228 7 48 0 1.427170 2.544887 -2.029981 8 8 0 4.084282 -0.778385 6.779179 9 48 0 1.089933 -2.502540 -2.187976 10 8 0 1.942403 -0.732846 7.614674 11 52 0 -2.848391 0.120447 2.453609 12 52 0 1.699777 2.474736 2.138663 13 1 0 3.098334 -0.665724 4.524506 14 52 0 1.402852 -2.806650 2.000329 15 1 0 2.310940 0.810927 5.103355 16 52 0 -4.547475 2.697173 -1.539192 17 1 0 4.324057 -0.951559 7.722328 18 52 0 -4.837128 -2.012100 -1.647405 19 48 0 -3.778310 -2.322222 1.259657 20 48 0 -3.459801 2.718477 1.374267 21 52 0 4.303424 2.568201 -2.183249 22 52 0 0.313654 5.196478 -1.865335 23 52 0 -0.304391 -5.031792 -2.102920 24 52 0 3.939084 -2.915215 -2.285332 25 48 0 -0.090480 4.502942 1.118899 26 48 0 4.098212 1.698425 0.783803 27 48 0 3.901416 -2.170143 0.703042 28 48 0 -0.675899 -4.546111 0.902218 29 48 0 -2.313852 4.296535 -1.887326 30 48 0 -2.818965 -3.848441 -2.091499 31 52 0 -2.595376 5.283568 2.065414 32 52 0 -3.254386 -5.010019 1.836899 33 48 0 4.509335 -0.192868 -2.406939 34 52 0 5.952921 -0.353912 1.229842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112333 0.0112126 0.0080941 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3259.1388432426 Hartrees. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. Warning! Te atom 22 may be hypervalent but has no d functions. Warning! Te atom 23 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12116 LenP2D= 29743. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -969.084747276 A.U. after 21 cycles Convg = 0.4343D-08 -V/T = 2.2248 = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12116 LenP2D= 29743. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000669544 0.001548778 -0.004517327 2 16 -0.000760735 0.000310986 0.001537935 3 52 0.000172524 -0.000762508 0.002416570 4 6 -0.001523746 -0.002782565 -0.003336753 5 48 0.001172629 0.000177104 -0.000600096 6 6 0.000994701 0.006844408 -0.002945124 7 48 -0.000456562 0.000341946 -0.000711530 8 8 0.001582971 -0.001912160 0.000947893 9 48 -0.000408854 -0.000381284 -0.001177136 10 8 -0.001347869 -0.001822956 0.003779099 11 52 -0.001716631 -0.000038969 -0.000328804 12 52 0.000726088 -0.001940920 -0.000654740 13 1 0.000349538 0.000002120 0.000070624 14 52 0.000490642 0.001193580 0.000835761 15 1 0.000207202 -0.001013975 -0.001127623 16 52 -0.000999838 -0.000886404 -0.000035206 17 1 0.000870118 0.000268195 0.003097207 18 52 -0.000965169 0.000826747 0.000089761 19 48 0.000665668 0.001443120 0.001421384 20 48 0.000816550 -0.001666836 0.001398044 21 52 0.001658403 -0.000496817 0.000163469 22 52 -0.000032871 -0.001293017 -0.000192773 23 52 0.000058446 0.001093947 0.000114745 24 52 0.001373887 0.000537073 0.000474901 25 48 -0.001977989 -0.000455157 0.000787931 26 48 0.000302363 0.001646464 0.001887925 27 48 0.000303446 -0.001996825 0.001380989 28 48 -0.002088387 0.000856195 0.000051203 29 48 0.001530753 0.002483569 -0.003957710 30 48 0.001446274 -0.002165948 -0.003865654 31 52 0.000120664 0.000745400 0.002799570 32 52 0.000158129 -0.000853434 0.002662964 33 48 -0.002964570 0.000141484 -0.005010618 34 52 -0.000427321 0.000008659 0.002543119 ------------------------------------------------------------------- Cartesian Forces: Max 0.006844408 RMS 0.001745805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005600289 RMS 0.000946306 Search for a local minimum. Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -5.45D-03 DEPred=-4.16D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 4.33D-01 DXNew= 5.0454D+00 1.2996D+00 Trust test= 1.31D+00 RLast= 4.33D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00239 0.00319 0.00456 0.00485 Eigenvalues --- 0.00592 0.00636 0.01314 0.01321 0.01389 Eigenvalues --- 0.01410 0.01832 0.02025 0.02062 0.02275 Eigenvalues --- 0.02443 0.02602 0.02672 0.02973 0.03037 Eigenvalues --- 0.03327 0.03385 0.03575 0.04431 0.04883 Eigenvalues --- 0.05043 0.05401 0.05696 0.05779 0.05828 Eigenvalues --- 0.06051 0.06176 0.06349 0.06535 0.06683 Eigenvalues --- 0.06714 0.06779 0.06967 0.07041 0.07058 Eigenvalues --- 0.07136 0.07147 0.07231 0.07291 0.07384 Eigenvalues --- 0.07451 0.07582 0.07645 0.07757 0.07810 Eigenvalues --- 0.07853 0.07888 0.07928 0.08030 0.08190 Eigenvalues --- 0.08194 0.08365 0.08396 0.08483 0.08565 Eigenvalues --- 0.08763 0.09101 0.09577 0.09821 0.10117 Eigenvalues --- 0.10521 0.10787 0.11384 0.11753 0.12130 Eigenvalues --- 0.12168 0.12378 0.13027 0.13602 0.13799 Eigenvalues --- 0.14233 0.15119 0.15518 0.15737 0.15944 Eigenvalues --- 0.16384 0.16870 0.17052 0.17769 0.18120 Eigenvalues --- 0.18903 0.22175 0.24890 0.26023 0.28981 Eigenvalues --- 0.32805 0.37259 0.38217 0.44251 0.56546 Eigenvalues --- 0.88200 RFO step: Lambda=-5.28314128D-03 EMin= 2.30833528D-03 Quartic linear search produced a step of 0.86845. Iteration 1 RMS(Cart)= 0.04866644 RMS(Int)= 0.00348211 Iteration 2 RMS(Cart)= 0.00224507 RMS(Int)= 0.00103947 Iteration 3 RMS(Cart)= 0.00002884 RMS(Int)= 0.00103928 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00103928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.57815 -0.00196 -0.03982 -0.02022 -0.06003 5.51811 R2 6.61542 0.00141 -0.01210 0.05755 0.04381 6.65923 R3 5.61663 -0.00144 -0.03880 -0.03061 -0.06978 5.54685 R4 5.67151 -0.00191 -0.04254 -0.03645 -0.07900 5.59251 R5 5.79318 -0.00107 -0.01196 -0.01219 -0.02437 5.76880 R6 3.57187 -0.00129 -0.00661 -0.00400 -0.01061 3.56127 R7 5.54467 0.00057 0.00019 0.00267 0.00252 5.54719 R8 5.57006 0.00022 -0.00779 -0.00130 -0.00965 5.56041 R9 5.53836 0.00015 -0.00662 -0.00232 -0.00968 5.52868 R10 2.87994 -0.00560 0.00375 -0.01598 -0.01223 2.86771 R11 2.06539 -0.00025 -0.00188 0.00119 -0.00069 2.06470 R12 2.07522 -0.00116 0.00105 -0.00243 -0.00138 2.07384 R13 5.44557 -0.00028 -0.03259 -0.01035 -0.04317 5.40240 R14 5.45218 -0.00025 -0.03345 -0.01139 -0.04496 5.40721 R15 2.63774 -0.00333 -0.00515 -0.00589 -0.01104 2.62670 R16 2.34008 -0.00346 -0.00713 0.00031 -0.00682 2.33326 R17 5.44322 -0.00014 -0.02887 -0.01018 -0.03909 5.40413 R18 5.44358 -0.00015 -0.02997 -0.01058 -0.04063 5.40295 R19 1.86788 -0.00319 -0.00197 -0.00381 -0.00579 1.86209 R20 5.46013 -0.00018 -0.02895 -0.00930 -0.03841 5.42171 R21 5.44341 0.00005 -0.02431 -0.00469 -0.02919 5.41422 R22 5.43010 -0.00014 -0.00170 -0.00482 -0.00613 5.42397 R23 5.44050 -0.00016 -0.00944 -0.00746 -0.01666 5.42384 R24 5.46342 -0.00037 -0.01423 -0.00741 -0.02132 5.44210 R25 5.40831 0.00004 0.02909 0.00390 0.03326 5.44158 R26 5.45438 -0.00023 0.00981 -0.00716 0.00275 5.45713 R27 5.52653 -0.00091 -0.03019 -0.02068 -0.05063 5.47590 R28 5.87694 -0.00227 -0.05269 -0.04389 -0.09632 5.78062 R29 5.23295 0.00023 -0.00622 0.01004 0.00336 5.23631 R30 5.87589 -0.00219 -0.05062 -0.04054 -0.09080 5.78509 R31 5.22411 0.00022 -0.00581 0.00949 0.00324 5.22735 R32 5.28852 0.00035 0.00880 0.00221 0.01161 5.30013 R33 5.27928 0.00044 0.01012 0.00354 0.01406 5.29333 R34 5.85572 -0.00267 -0.05266 -0.04950 -0.10179 5.75393 R35 5.24920 0.00054 -0.00914 0.01342 0.00391 5.25311 R36 5.83983 -0.00225 -0.05149 -0.04290 -0.09371 5.74612 R37 5.24860 0.00012 -0.00693 0.00859 0.00119 5.24979 R38 5.79526 -0.00207 -0.05245 -0.04157 -0.09338 5.70188 R39 5.25178 0.00018 -0.00802 0.00841 -0.00005 5.25173 R40 5.82052 -0.00260 -0.05444 -0.05044 -0.10458 5.71594 R41 5.26116 0.00047 -0.01125 0.01175 0.00010 5.26126 R42 5.27087 0.00036 0.01645 0.00088 0.01801 5.28888 R43 5.29494 0.00021 0.01732 -0.00011 0.01787 5.31281 R44 5.27260 0.00024 0.02020 0.00155 0.02220 5.29480 R45 5.25651 0.00032 0.01869 -0.00001 0.01924 5.27574 A1 2.82830 -0.00054 0.01045 -0.01792 -0.00746 2.82085 A2 1.62020 0.00029 0.00292 0.00891 0.01190 1.63211 A3 1.66969 0.00003 -0.01287 0.00578 -0.00694 1.66274 A4 1.18449 -0.00024 0.02411 -0.00880 0.01551 1.20000 A5 1.68096 -0.00008 -0.00259 -0.00374 -0.00662 1.67435 A6 1.63226 0.00021 0.00108 0.00535 0.00631 1.63858 A7 1.64389 -0.00031 -0.01362 -0.00923 -0.02290 1.62099 A8 2.06653 0.00040 0.00326 0.00699 0.01034 2.07687 A9 2.06317 0.00023 -0.00158 0.00415 0.00208 2.06525 A10 2.11932 -0.00058 0.00273 -0.00907 -0.00631 2.11300 A11 1.88554 -0.00049 0.01809 -0.04250 -0.02440 1.86114 A12 1.69886 -0.00004 -0.00147 -0.00566 -0.00680 1.69206 A13 1.73852 -0.00032 -0.00175 -0.01077 -0.01215 1.72637 A14 1.73638 -0.00003 0.00301 -0.00748 -0.00410 1.73228 A15 2.05586 0.00014 0.00000 0.00490 0.00474 2.06059 A16 2.03203 0.00032 0.00190 0.00787 0.00960 2.04163 A17 2.07440 -0.00026 -0.00176 -0.00038 -0.00264 2.07176 A18 1.96134 0.00037 0.00086 0.00067 0.00153 1.96288 A19 1.90993 -0.00040 -0.00471 0.00180 -0.00294 1.90699 A20 1.88708 0.00034 -0.00772 0.00007 -0.00767 1.87941 A21 1.91268 0.00045 0.00630 0.00229 0.00857 1.92125 A22 1.90901 -0.00117 0.00470 -0.00460 0.00008 1.90909 A23 1.88200 0.00040 0.00048 -0.00033 0.00008 1.88208 A24 2.16664 -0.00008 -0.00042 0.00136 0.00062 2.16726 A25 2.18168 -0.00024 -0.00207 -0.00111 -0.00344 2.17824 A26 1.91714 0.00032 0.00395 -0.00013 0.00433 1.92147 A27 1.93300 -0.00348 0.01174 -0.01259 -0.00579 1.92721 A28 2.22628 0.00012 0.00742 -0.00270 -0.00022 2.22607 A29 2.12049 0.00354 -0.00218 0.01583 0.00871 2.12920 A30 2.14178 0.00026 0.00024 0.00658 0.00648 2.14826 A31 2.15946 -0.00022 -0.00255 -0.00054 -0.00341 2.15605 A32 1.96231 -0.00006 0.00310 -0.00659 -0.00283 1.95948 A33 1.93030 -0.00093 0.00701 -0.00481 0.00220 1.93250 A34 2.17366 -0.00030 -0.00299 -0.00068 -0.00410 2.16956 A35 2.14487 0.00018 0.00075 0.00674 0.00699 2.15185 A36 1.93147 0.00014 0.00636 -0.00357 0.00326 1.93472 A37 1.77402 0.00015 0.00773 0.00634 0.01413 1.78815 A38 1.76763 0.00005 0.00716 0.00604 0.01305 1.78068 A39 2.14434 -0.00117 -0.01667 -0.01778 -0.03437 2.10997 A40 1.80483 -0.00024 0.00389 -0.00121 0.00239 1.80723 A41 1.76848 0.00052 0.00480 0.01038 0.01478 1.78326 A42 2.14391 -0.00120 -0.01727 -0.02305 -0.03994 2.10397 A43 1.74036 0.00062 0.01171 0.01742 0.02902 1.76939 A44 1.79568 -0.00005 0.00994 0.00523 0.01521 1.81090 A45 2.18672 -0.00094 -0.01174 -0.01259 -0.02469 2.16203 A46 1.46009 -0.00025 -0.00148 0.00030 -0.00156 1.45853 A47 1.63246 0.00029 0.01550 0.00187 0.01687 1.64933 A48 1.40171 -0.00020 0.00270 -0.02538 -0.02470 1.37701 A49 1.46795 -0.00033 -0.00159 -0.00224 -0.00411 1.46384 A50 1.63208 0.00033 0.01610 0.00362 0.01917 1.65125 A51 1.40539 -0.00018 0.00273 -0.02533 -0.02431 1.38108 A52 1.99752 0.00097 0.00626 0.01207 0.01846 2.01597 A53 2.30519 0.00058 0.00403 0.01744 0.02064 2.32583 A54 1.93091 -0.00159 -0.01233 -0.03275 -0.04469 1.88622 A55 2.00348 0.00091 0.00862 0.01082 0.01966 2.02315 A56 2.30516 0.00068 0.00085 0.01794 0.01758 2.32274 A57 1.92439 -0.00166 -0.01334 -0.03412 -0.04714 1.87725 A58 1.45116 -0.00018 -0.00088 0.00037 -0.00067 1.45050 A59 1.64112 0.00074 0.01870 0.00567 0.02398 1.66509 A60 1.37251 0.00024 0.00454 -0.01823 -0.01763 1.35489 A61 1.46979 -0.00019 0.00219 0.00286 0.00486 1.47465 A62 1.63782 0.00039 0.01683 0.00297 0.01957 1.65739 A63 1.38087 0.00013 0.00323 -0.01793 -0.01689 1.36397 A64 1.51945 -0.00036 -0.00409 -0.00130 -0.00573 1.51371 A65 1.63486 0.00039 0.01729 0.00326 0.02024 1.65511 A66 1.38872 0.00009 0.00116 -0.01865 -0.01935 1.36937 A67 1.49117 -0.00024 -0.00593 -0.00307 -0.00918 1.48199 A68 1.63482 0.00081 0.01884 0.00679 0.02504 1.65987 A69 1.37795 0.00008 0.00334 -0.02006 -0.02061 1.35734 A70 2.00102 0.00082 0.00669 0.01109 0.01796 2.01899 A71 2.25589 0.00121 0.00466 0.02716 0.03051 2.28640 A72 1.96312 -0.00207 -0.01437 -0.04331 -0.05690 1.90621 A73 2.01823 0.00090 0.00692 0.01477 0.02168 2.03991 A74 2.31590 0.00056 0.00388 0.01333 0.01638 2.33228 A75 1.89039 -0.00155 -0.01385 -0.03327 -0.04677 1.84362 A76 1.97503 0.00076 0.00642 0.00954 0.01598 1.99101 A77 2.33946 0.00053 0.00041 0.01094 0.00971 2.34917 A78 1.90886 -0.00141 -0.01286 -0.03007 -0.04277 1.86608 A79 1.95631 0.00076 0.00455 0.00425 0.00916 1.96547 A80 2.25482 0.00124 0.00564 0.02900 0.03316 2.28799 A81 1.99891 -0.00203 -0.01239 -0.04010 -0.05180 1.94711 A82 2.82151 -0.00037 -0.02338 0.01340 -0.01271 2.80880 A83 2.80548 -0.00030 -0.02261 0.01423 -0.01110 2.79438 A84 1.50771 0.00010 0.00186 0.01043 0.01112 1.51883 A85 1.51482 0.00013 -0.00117 0.01019 0.00781 1.52264 A86 2.83460 -0.00155 -0.02881 -0.00153 -0.03333 2.80127 A87 1.53083 0.00003 0.00196 0.01303 0.01427 1.54510 D1 1.60326 0.00012 0.05348 -0.08405 -0.03053 1.57273 D2 -2.57416 -0.00016 0.07311 -0.09965 -0.02653 -2.60069 D3 -0.49871 0.00028 0.07538 -0.09069 -0.01521 -0.51392 D4 1.62518 -0.00033 0.08067 -0.10179 -0.02127 1.60391 D5 2.08862 -0.00006 0.02444 -0.01114 0.01330 2.10192 D6 -2.10178 0.00001 0.02361 -0.01020 0.01356 -2.08822 D7 0.02119 -0.00038 0.02213 -0.01609 0.00602 0.02721 D8 -0.00887 0.00019 0.00364 0.00329 0.00689 -0.00197 D9 2.08392 0.00025 0.00281 0.00423 0.00715 2.09108 D10 -2.07630 -0.00013 0.00133 -0.00167 -0.00039 -2.07668 D11 -2.08750 -0.00023 0.00050 -0.00417 -0.00372 -2.09122 D12 0.00528 -0.00017 -0.00033 -0.00323 -0.00345 0.00183 D13 2.12825 -0.00055 -0.00181 -0.00912 -0.01099 2.11726 D14 2.06827 0.00036 -0.00074 0.00542 0.00455 2.07282 D15 -2.12213 0.00042 -0.00157 0.00636 0.00482 -2.11731 D16 0.00084 0.00004 -0.00305 0.00046 -0.00273 -0.00189 D17 -1.75125 -0.00027 -0.02119 0.00720 -0.01385 -1.76510 D18 2.31010 0.00093 -0.00892 0.02168 0.01276 2.32286 D19 1.12033 -0.00077 -0.00890 -0.01056 -0.01934 1.10098 D20 -1.10151 0.00043 0.00337 0.00392 0.00726 -1.09424 D21 2.82157 -0.00051 -0.00850 -0.00522 -0.01392 2.80765 D22 0.59973 0.00069 0.00377 0.00926 0.01268 0.61242 D23 -0.59367 -0.00042 0.00856 0.00136 0.01028 -0.58339 D24 -2.81551 0.00078 0.02083 0.01584 0.03689 -2.77862 D25 -2.29584 -0.00086 0.00029 -0.01992 -0.01960 -2.31544 D26 1.75255 0.00035 0.01567 0.00163 0.01728 1.76983 D27 1.11523 -0.00037 -0.00482 -0.00563 -0.01061 1.10461 D28 -1.11957 0.00084 0.01056 0.01592 0.02627 -1.09330 D29 -0.61475 -0.00045 -0.00294 -0.00537 -0.00815 -0.62290 D30 -2.84954 0.00076 0.01244 0.01619 0.02873 -2.82081 D31 2.80969 -0.00068 -0.01982 -0.01443 -0.03451 2.77518 D32 0.57489 0.00053 -0.00444 0.00712 0.00238 0.57727 D33 -2.00511 -0.00063 0.00642 -0.01044 -0.00384 -2.00894 D34 2.01223 0.00016 0.01033 -0.00635 0.00370 2.01593 D35 1.12971 -0.00050 -0.00208 -0.00533 -0.00690 1.12281 D36 -1.13613 0.00029 0.00184 -0.00124 0.00063 -1.13550 D37 2.86563 -0.00073 -0.01295 -0.01406 -0.02686 2.83878 D38 0.59979 0.00006 -0.00904 -0.00998 -0.01933 0.58046 D39 -0.55828 -0.00047 0.00471 -0.00457 0.00063 -0.55764 D40 -2.82412 0.00032 0.00862 -0.00048 0.00816 -2.81595 D41 3.09768 -0.00059 -0.00640 -0.01487 -0.02126 3.07643 D42 -1.05647 -0.00005 -0.00111 -0.01022 -0.01137 -1.06784 D43 0.98905 0.00040 -0.00760 -0.00959 -0.01716 0.97189 D44 1.47183 -0.00017 0.00171 -0.00354 -0.00176 1.47008 D45 -1.44785 -0.00020 -0.00755 -0.00429 -0.01183 -1.45968 D46 -0.36006 0.00019 0.00460 0.01093 0.01505 -0.34500 D47 3.00344 0.00015 -0.00466 0.01018 0.00498 3.00842 D48 -2.98831 -0.00014 0.00486 -0.01315 -0.00775 -2.99606 D49 0.37519 -0.00017 -0.00440 -0.01390 -0.01782 0.35737 D50 1.45774 0.00005 0.00700 0.00141 0.00837 1.46611 D51 -1.45607 0.00014 0.00212 0.00539 0.00733 -1.44875 D52 -3.01675 -0.00014 0.00426 -0.01002 -0.00528 -3.02203 D53 0.35262 -0.00005 -0.00061 -0.00604 -0.00632 0.34630 D54 -0.40119 0.00037 0.00510 0.01718 0.02163 -0.37956 D55 2.96819 0.00046 0.00023 0.02115 0.02058 2.98877 D56 1.41305 0.00010 0.00756 0.00359 0.01130 1.42436 D57 -1.42872 -0.00003 -0.01112 -0.00683 -0.01783 -1.44656 D58 -0.38740 0.00007 0.00706 0.01196 0.01870 -0.36870 D59 3.05401 -0.00006 -0.01162 0.00154 -0.01044 3.04357 D60 -3.00999 -0.00038 0.00677 -0.01404 -0.00654 -3.01652 D61 0.43142 -0.00051 -0.01191 -0.02446 -0.03567 0.39575 D62 2.60769 -0.00135 -0.07680 -0.02611 -0.10286 2.50483 D63 -0.62244 0.00111 0.04432 -0.01829 0.02601 -0.59643 D64 0.48023 -0.00142 -0.07581 -0.03048 -0.10625 0.37398 D65 -2.74990 0.00104 0.04531 -0.02267 0.02262 -2.72728 D66 -1.57952 -0.00148 -0.08277 -0.02871 -0.11147 -1.69099 D67 1.47354 0.00098 0.03835 -0.02090 0.01740 1.49094 D68 -1.13015 -0.00001 -0.00655 -0.00420 -0.01056 -1.14071 D69 0.26321 -0.00027 -0.00582 -0.03003 -0.03782 0.22539 D70 1.81859 -0.00004 0.00088 -0.00369 -0.00258 1.81601 D71 -3.07124 -0.00029 0.00161 -0.02952 -0.02984 -3.10108 D72 1.12611 0.00006 0.00390 0.00485 0.00855 1.13465 D73 -0.27165 0.00030 0.00309 0.03100 0.03579 -0.23586 D74 -1.82059 0.00006 -0.00384 0.00400 -0.00005 -1.82064 D75 3.06483 0.00030 -0.00466 0.03015 0.02719 3.09202 D76 3.07170 0.00110 0.02264 0.01711 0.03965 3.11135 D77 0.01241 -0.00101 -0.09127 0.01082 -0.08036 -0.06795 D78 -1.12008 -0.00010 -0.00362 -0.00593 -0.00972 -1.12980 D79 0.24183 0.00002 -0.00164 -0.02513 -0.03106 0.21078 D80 1.81691 -0.00020 0.00011 -0.00900 -0.00901 1.80789 D81 -3.10436 -0.00008 0.00209 -0.02820 -0.03035 -3.13472 D82 1.11967 0.00010 0.00089 0.00412 0.00495 1.12462 D83 -0.25285 0.00004 -0.00057 0.02231 0.02382 -0.22902 D84 -1.81490 0.00014 -0.00328 0.00627 0.00289 -1.81201 D85 3.09577 0.00007 -0.00475 0.02445 0.02176 3.11753 D86 -1.09368 -0.00015 -0.00622 -0.00901 -0.01501 -1.10869 D87 0.29106 -0.00012 -0.00636 -0.02804 -0.03637 0.25469 D88 1.77965 -0.00002 0.00982 0.00182 0.01174 1.79139 D89 -3.11879 0.00001 0.00968 -0.01721 -0.00962 -3.12841 D90 1.08577 0.00013 0.01238 0.01442 0.02696 1.11273 D91 -0.28594 0.00014 0.01111 0.03551 0.05120 -0.23474 D92 -1.79279 0.00008 -0.00259 0.00511 0.00254 -1.79025 D93 3.11868 0.00010 -0.00386 0.02620 0.02678 -3.13772 D94 -1.68292 -0.00011 0.00194 -0.00291 -0.00094 -1.68386 D95 1.08781 -0.00056 -0.00787 -0.02152 -0.03028 1.05753 D96 0.26777 -0.00049 0.00932 0.00126 0.00979 0.27756 D97 3.03850 -0.00094 -0.00049 -0.01736 -0.01955 3.01895 D98 1.68808 0.00015 -0.00453 0.00212 -0.00235 1.68573 D99 -1.07945 0.00073 0.01208 0.02870 0.04203 -1.03743 D100 -0.26584 0.00048 -0.01224 -0.00226 -0.01377 -0.27960 D101 -3.03337 0.00105 0.00437 0.02432 0.03061 -3.00276 D102 -1.68719 -0.00014 0.00387 0.00082 0.00475 -1.68244 D103 1.04718 -0.00073 -0.00866 -0.02514 -0.03459 1.01260 D104 0.28876 -0.00030 0.00405 0.00104 0.00464 0.29340 D105 3.02313 -0.00089 -0.00848 -0.02493 -0.03470 2.98843 D106 1.71521 -0.00027 -0.00514 -0.00755 -0.01324 1.70196 D107 -1.01562 0.00035 0.00814 0.01716 0.02582 -0.98980 D108 -0.27887 0.00024 -0.00524 -0.00250 -0.00755 -0.28642 D109 -3.00970 0.00086 0.00803 0.02221 0.03152 -2.97818 D110 -1.72830 -0.00002 0.00121 0.00248 0.00433 -1.72397 D111 0.99934 -0.00074 -0.02193 -0.03627 -0.05903 0.94031 D112 0.25222 -0.00003 0.01864 0.01790 0.03607 0.28829 D113 2.97986 -0.00075 -0.00450 -0.02085 -0.02729 2.95257 D114 1.67764 0.00041 0.00471 0.00854 0.01316 1.69080 D115 -1.03397 0.00101 0.01392 0.03852 0.05335 -0.98062 D116 -0.27647 0.00013 -0.01337 -0.01250 -0.02489 -0.30136 D117 -2.98807 0.00073 -0.00416 0.01749 0.01530 -2.97278 D118 -0.46782 0.00008 0.01132 0.00327 0.01475 -0.45307 D119 2.38048 0.00001 0.00018 -0.00848 -0.00849 2.37199 D120 -2.12059 -0.00028 -0.00446 -0.00178 -0.00604 -2.12664 D121 0.72771 -0.00035 -0.01559 -0.01353 -0.02928 0.69843 D122 -0.49904 0.00117 0.05560 0.13033 0.18579 -0.31325 D123 0.94861 0.00085 0.05151 0.12818 0.17859 1.12721 D124 0.46243 -0.00005 -0.00706 -0.00125 -0.00847 0.45397 D125 -2.38761 -0.00004 -0.00193 0.00468 0.00305 -2.38455 D126 2.11297 0.00036 0.00933 0.00580 0.01491 2.12787 D127 -0.73707 0.00037 0.01447 0.01174 0.02643 -0.71065 D128 0.51382 -0.00121 -0.05242 -0.12565 -0.17801 0.33581 D129 -0.94219 -0.00081 -0.04817 -0.12069 -0.16792 -1.11012 D130 -1.20562 0.00185 0.01516 0.04869 0.06380 -1.14181 D131 1.57570 0.00181 0.00843 0.03737 0.04520 1.62090 D132 1.19219 -0.00205 -0.02259 -0.05771 -0.08024 1.11195 D133 -1.58799 -0.00189 -0.00981 -0.03876 -0.04827 -1.63626 D134 -0.44438 0.00000 0.00626 -0.00012 0.00651 -0.43786 D135 2.38292 -0.00012 -0.00106 -0.01099 -0.01211 2.37081 D136 -2.11166 -0.00076 -0.01256 -0.00844 -0.02093 -2.13259 D137 0.71564 -0.00089 -0.01988 -0.01931 -0.03955 0.67608 D138 -0.36353 0.00120 0.05985 0.14272 0.20202 -0.16151 D139 1.07065 0.00088 0.05535 0.14010 0.19398 1.26463 D140 0.42739 0.00006 -0.00575 0.00122 -0.00464 0.42275 D141 -2.37587 -0.00011 0.00112 0.00829 0.00944 -2.36643 D142 2.08634 0.00049 0.01069 0.00581 0.01644 2.10278 D143 -0.71692 0.00032 0.01755 0.01288 0.03052 -0.68640 D144 0.49511 -0.00105 -0.05221 -0.12640 -0.17861 0.31650 D145 -0.95961 -0.00079 -0.05131 -0.12712 -0.17775 -1.13736 D146 -0.44987 0.00006 0.00878 0.00262 0.01164 -0.43823 D147 2.32867 0.00030 0.00499 -0.00628 -0.00122 2.32745 D148 -2.09539 -0.00040 -0.00954 -0.00216 -0.01155 -2.10694 D149 0.68315 -0.00016 -0.01333 -0.01106 -0.02442 0.65873 D150 -0.52455 0.00112 0.05408 0.12446 0.17861 -0.34594 D151 0.98210 0.00069 0.04674 0.12110 0.16700 1.14910 D152 0.49026 -0.00023 -0.01622 -0.01012 -0.02672 0.46354 D153 -2.33983 -0.00003 -0.00073 0.01147 0.01073 -2.32910 D154 2.14213 0.00064 0.00396 -0.00062 0.00311 2.14524 D155 -0.68797 0.00085 0.01945 0.02097 0.04057 -0.64740 D156 0.38550 -0.00129 -0.06498 -0.14820 -0.21256 0.17294 D157 -1.09142 -0.00089 -0.05534 -0.14203 -0.19574 -1.28716 D158 -1.13623 0.00166 0.01645 0.04736 0.06415 -1.07207 D159 1.60520 0.00161 0.00790 0.03162 0.03947 1.64468 D160 1.11521 -0.00162 -0.01504 -0.04388 -0.05905 1.05617 D161 -1.63744 -0.00142 -0.00570 -0.02804 -0.03348 -1.67093 D162 -1.12121 0.00189 0.02660 0.05904 0.08547 -1.03574 D163 1.61758 0.00155 0.00707 0.02770 0.03446 1.65203 D164 1.13682 -0.00167 -0.01648 -0.05129 -0.06823 1.06859 D165 -1.56627 -0.00164 -0.01054 -0.03002 -0.04033 -1.60659 Item Value Threshold Converged? Maximum Force 0.005600 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.277748 0.001800 NO RMS Displacement 0.048908 0.001200 NO Predicted change in Energy=-5.394274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.106996 0.149199 1.356841 2 16 0 0.869041 -0.558074 -1.466258 3 52 0 0.796781 0.054398 4.865795 4 6 0 -0.703382 0.266267 -2.098273 5 48 0 3.667390 -0.026669 5.473978 6 6 0 -0.909311 0.057544 -3.587204 7 48 0 -0.631786 2.595453 5.266031 8 8 0 -2.260378 -0.101849 -3.872304 9 48 0 -0.689014 -2.451021 5.139145 10 8 0 -0.042729 -0.015339 -4.463687 11 52 0 4.041320 0.091470 1.309994 12 52 0 -0.280907 2.750657 1.103132 13 1 0 -1.561265 -0.120470 -1.543088 14 52 0 -0.399620 -2.481575 0.998748 15 1 0 -0.623941 1.340557 -1.888651 16 52 0 5.339192 2.286262 5.642263 17 1 0 -2.401830 -0.210174 -4.841440 18 52 0 5.267075 -2.399053 5.489991 19 48 0 4.629310 -2.455119 2.496347 20 48 0 4.709112 2.535127 2.659249 21 52 0 -3.469480 2.847156 5.016492 22 52 0 0.672984 5.135534 5.407905 23 52 0 0.511646 -5.056350 5.093233 24 52 0 -3.532868 -2.633329 4.842573 25 48 0 1.440013 4.574296 2.519546 26 48 0 -2.908488 2.137679 2.109082 27 48 0 -3.019750 -1.776728 1.987396 28 48 0 1.327118 -4.440945 2.254148 29 48 0 3.226480 4.078517 5.690829 30 48 0 3.105672 -4.124894 5.449320 31 52 0 4.134831 5.226836 2.138547 32 52 0 4.001056 -5.095686 1.789887 33 48 0 -3.971033 0.113472 4.963107 34 52 0 -4.865236 0.247852 1.399326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.920059 0.000000 3 Te 3.523915 6.362015 0.000000 4 C 3.902433 1.884541 7.126964 0.000000 5 Cd 4.851532 7.502001 2.935447 8.748053 0.000000 6 C 5.340176 2.835478 8.623454 1.517527 10.151763 7 Cd 4.928417 7.584256 2.942440 7.724196 5.040007 8 O 6.224643 3.973721 9.258779 2.388918 11.067839 9 Cd 4.928755 7.045717 2.925651 7.730722 4.996784 10 O 5.935275 3.179696 9.367437 2.472034 10.607653 11 Te 2.935266 4.265307 4.813743 5.844574 4.182408 12 Te 2.959431 4.344175 4.752773 4.074270 6.512056 13 H 3.949927 2.470584 6.831159 1.092592 8.751390 14 Te 3.052720 3.374256 4.776671 4.151438 6.526470 15 H 3.866354 2.451981 7.021053 1.097430 8.630939 16 Te 6.390881 8.865866 5.120314 10.025417 2.858827 17 H 7.131598 4.712906 10.224065 3.261393 11.969835 18 Te 6.393964 8.433345 5.137370 10.016588 2.861373 19 Cd 4.526328 5.782789 5.157542 7.546793 3.960927 20 Cd 4.512666 6.429141 5.131198 7.554921 3.945970 21 Te 6.451059 8.511428 5.101293 8.058050 7.707339 22 Te 6.439179 8.928031 5.111473 9.052450 5.968180 23 Te 6.435278 7.961729 5.123746 9.029080 5.949905 24 Te 6.435925 7.967737 5.096104 8.036727 7.683558 25 Cd 4.587403 6.523333 5.133041 6.669146 5.904131 26 Cd 4.543571 5.858316 5.066413 5.105537 7.697343 27 Cd 4.597481 5.341866 5.118995 5.121726 7.741886 28 Cd 4.682205 5.397031 5.225903 6.724905 5.943905 29 Cd 6.222154 8.847564 4.772594 9.520881 4.134486 30 Cd 6.245876 8.096292 4.810194 9.526665 4.136615 31 Te 5.963325 7.558121 6.733095 8.121958 6.240425 32 Te 6.005991 6.403274 6.800878 8.124043 6.275252 33 Cd 6.228388 8.075520 4.769173 7.782286 7.656770 34 Te 5.973198 6.460884 6.641706 5.436411 9.459590 6 7 8 9 10 6 C 0.000000 7 Cd 9.213999 0.000000 8 O 1.389989 9.666277 0.000000 9 Cd 9.082433 5.048393 9.444257 0.000000 10 O 1.234706 10.091117 2.296777 9.927971 0.000000 11 Te 6.963653 6.614989 8.161188 6.595659 7.072925 12 Te 5.444907 4.180542 6.067130 6.596469 6.220687 13 H 2.152939 7.389470 2.431944 7.130534 3.293464 14 Te 5.266675 6.636251 5.731723 4.150611 6.003989 15 H 2.147706 7.263904 2.948447 7.985625 2.967672 16 Te 11.366355 5.990803 12.409009 7.683375 11.678727 17 H 1.967840 10.637931 0.985377 10.371461 2.397084 18 Te 11.250693 7.732516 12.230791 5.966640 11.530474 19 Cd 8.602291 7.801190 9.672921 5.938769 8.730553 20 Cd 8.759182 5.943411 9.909016 7.755728 8.934265 21 Te 9.400000 2.859743 9.442947 5.984706 10.479041 22 Te 10.449958 2.859120 11.052469 7.712528 11.157601 23 Te 10.174528 7.738694 10.611882 2.869048 10.819142 24 Te 9.229572 5.994644 9.163880 2.865082 10.278201 25 Cd 7.950646 3.968797 8.741565 7.794237 8.486979 26 Cd 6.385245 3.919089 6.419697 5.929883 7.486612 27 Cd 6.236560 5.963874 6.141494 3.977501 7.319947 28 Cd 7.704507 7.900610 8.320534 4.043241 8.160379 29 Cd 10.924966 4.155255 11.791292 7.633499 11.426355 30 Cd 10.736464 7.691896 11.483555 4.159051 11.183407 31 Te 9.216788 6.279010 10.267615 9.551050 9.408608 32 Te 8.920796 9.628106 9.808382 6.341020 9.014950 33 Cd 9.082131 4.171638 9.002066 4.168844 10.213355 34 Te 6.367971 6.195542 5.890472 6.221815 7.596102 11 12 13 14 15 11 Te 0.000000 12 Te 5.078949 0.000000 13 H 6.290783 4.109156 0.000000 14 Te 5.141924 5.234620 3.658574 0.000000 15 H 5.792772 3.325180 1.769912 4.795423 0.000000 16 Te 5.026941 7.239122 10.248801 8.787973 9.652355 17 H 8.913211 6.971569 3.404956 6.578442 3.779500 18 Te 5.017724 8.748952 10.063914 7.231149 10.155447 19 Cd 2.870241 7.290500 7.751828 5.247251 7.825088 20 Cd 2.870173 5.231466 8.001840 7.350082 7.109981 21 Te 8.817259 5.048831 7.448233 7.345862 7.618919 22 Te 7.319914 5.012845 8.996318 8.866313 8.326079 23 Te 7.298735 8.803318 8.526466 4.921857 9.537121 24 Te 8.790448 7.317512 7.139912 4.961377 8.340444 25 Cd 5.322175 2.879835 6.895903 7.448651 5.843729 26 Cd 7.288714 2.879559 4.500288 5.372594 4.672946 27 Cd 7.335377 5.364737 4.163495 2.887788 5.520970 28 Cd 5.366666 7.458534 6.436479 2.897721 7.375309 29 Cd 5.979316 5.925532 9.637610 8.843022 8.931443 30 Cd 5.982239 8.810873 9.311792 5.898743 9.880637 31 Te 5.202618 5.167426 8.636760 9.015542 7.346250 32 Te 5.209463 8.965040 8.173182 5.179327 8.737703 33 Cd 8.805880 5.955769 6.942066 5.933414 7.723687 34 Te 8.908377 5.231428 4.439560 5.248996 5.476622 16 17 18 19 20 16 Te 0.000000 17 H 13.268898 0.000000 18 Te 4.688343 13.051504 0.000000 19 Cd 5.734232 10.407681 3.061338 0.000000 20 Cd 3.058972 10.694041 5.715816 4.993542 0.000000 21 Te 8.848666 10.376222 10.201681 10.002783 8.517236 22 Te 5.472365 11.961611 8.825102 9.041444 5.532409 23 Te 8.804577 11.431163 5.461936 5.519544 9.009635 24 Te 10.176214 10.046444 8.826836 8.494568 9.970460 25 Cd 5.494548 9.583059 8.491028 7.719122 3.855481 26 Cd 8.973832 7.353834 9.942450 8.835280 7.647776 27 Cd 9.986884 7.033415 9.018145 7.695932 8.875741 28 Cd 8.534130 9.063766 5.492110 3.860912 7.763219 29 Cd 2.770936 12.688555 6.794356 7.406824 3.710892 30 Cd 6.791816 12.310863 2.766197 3.718826 7.396715 31 Te 4.730061 11.000420 8.406446 7.706164 2.801111 32 Te 8.433538 10.432626 4.750306 2.804707 7.712746 33 Cd 9.584496 9.934601 9.588172 9.308516 9.301456 34 Te 11.237792 6.724978 11.242926 9.932569 9.924070 21 22 23 24 25 21 Te 0.000000 22 Te 4.748672 0.000000 23 Te 8.849896 10.198017 0.000000 24 Te 5.483611 8.852346 4.721436 0.000000 25 Cd 5.772423 3.040713 10.011747 9.059573 0.000000 26 Cd 3.044849 5.718069 8.506264 5.533926 5.001504 27 Cd 5.545988 8.550762 5.733489 3.024746 7.778700 28 Cd 9.151739 10.103615 3.017303 5.795419 9.019854 29 Cd 6.841554 2.778071 9.548467 9.563326 3.673459 30 Cd 9.593198 9.574718 2.779097 6.831041 9.329197 31 Te 8.471776 4.762501 11.296085 11.308738 2.798752 32 Te 11.371395 11.350947 4.805165 8.493651 10.029951 33 Cd 2.779826 6.854623 6.843859 2.784140 7.426262 34 Te 4.667805 8.404167 8.407756 4.683199 7.728465 26 27 28 29 30 26 Cd 0.000000 27 Cd 3.917878 0.000000 28 Cd 7.825580 5.105338 0.000000 29 Cd 7.364346 9.328167 9.380809 0.000000 30 Cd 9.303071 7.417520 3.670459 8.207854 0.000000 31 Te 7.691040 10.013031 10.067900 3.842192 9.973727 32 Te 10.008259 7.768282 2.791804 9.999165 3.890449 33 Cd 3.656757 3.651390 7.493436 8.249567 8.263166 34 Te 2.811417 2.801887 7.814140 9.928084 9.952826 31 32 33 34 31 Te 0.000000 32 Te 10.329275 0.000000 33 Cd 9.991479 10.037871 0.000000 34 Te 10.312029 10.359395 3.676709 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.061273 0.006048 1.986863 2 16 0 -0.763966 0.790410 4.710416 3 52 0 0.135445 -0.052258 -1.531075 4 6 0 -2.339304 -0.145002 5.151786 5 48 0 3.047787 0.257467 -1.729035 6 6 0 -2.775858 0.098085 6.584692 7 48 0 -1.008358 -2.721093 -2.007512 8 8 0 -4.162461 0.148936 6.667249 9 48 0 -1.493522 2.302382 -2.132377 10 8 0 -2.054781 0.277719 7.570733 11 52 0 2.820531 0.321549 2.446702 12 52 0 -1.255173 -2.695963 2.165662 13 1 0 -3.135897 0.145190 4.462594 14 52 0 -1.812792 2.506264 2.000911 15 1 0 -2.143147 -1.215056 5.007358 16 52 0 4.908739 -1.905102 -1.547236 17 1 0 -4.451684 0.279104 7.600188 18 52 0 4.434565 2.758435 -1.631781 19 48 0 3.365793 2.865674 1.234927 20 48 0 3.873880 -2.101141 1.324687 21 52 0 -3.822215 -3.210652 -2.151291 22 52 0 0.505318 -5.140916 -1.840768 23 52 0 -0.528136 5.002612 -2.041686 24 52 0 -4.355578 2.246041 -2.251358 25 48 0 0.795944 -4.411803 1.096895 26 48 0 -3.749568 -2.351279 0.768864 27 48 0 -4.195216 1.540278 0.685524 28 48 0 -0.086916 4.562807 0.910604 29 48 0 2.978332 -3.875663 -1.808967 30 48 0 2.157146 4.289196 -1.981037 31 52 0 3.450740 -4.812363 1.887229 32 52 0 2.428899 5.464844 1.717556 33 48 0 -4.546772 -0.531085 -2.300864 34 52 0 -5.935830 -0.615440 1.102310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0113850 0.0113477 0.0081078 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3276.3238888437 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. Warning! Te atom 22 may be hypervalent but has no d functions. Warning! Te atom 23 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12134 LenP2D= 29841. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7570 S= 0.5035 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -969.091443377 A.U. after 21 cycles Convg = 0.3953D-08 -V/T = 2.2246 = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12134 LenP2D= 29841. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000046268 0.000514270 -0.002839449 2 16 0.000655476 -0.001608763 0.001572644 3 52 0.000253260 -0.000388743 0.002255395 4 6 -0.000854004 0.003946028 -0.001295170 5 48 -0.001579340 0.000222109 0.000062444 6 6 0.000050513 -0.009359925 0.003119271 7 48 0.000761638 -0.001669750 0.000326512 8 8 -0.001549095 0.002818415 -0.000095033 9 48 0.000508855 0.001371195 -0.000243010 10 8 0.001640398 0.003998140 -0.001542711 11 52 0.000775845 -0.000402210 -0.001393176 12 52 -0.002301420 -0.000115671 -0.000945719 13 1 0.000087543 -0.000074570 -0.001043892 14 52 -0.000943318 0.001408765 -0.000913283 15 1 -0.000094074 -0.000232266 -0.000341219 16 52 0.001261981 -0.000393061 0.001605736 17 1 0.000084632 -0.000286375 0.000367334 18 52 0.001333149 0.000044169 0.001547289 19 48 0.000806221 0.001157708 0.000292012 20 48 0.000803902 -0.000992773 0.000435962 21 52 0.000000996 0.001533246 0.001536044 22 52 -0.000959170 0.001112424 0.001509056 23 52 -0.001008619 -0.001309102 0.001820507 24 52 -0.000023228 -0.001828581 0.001840367 25 48 -0.001109333 -0.000086099 -0.000212044 26 48 0.001707928 0.001814335 0.000291256 27 48 0.000516265 -0.001515892 -0.000105943 28 48 -0.000543225 -0.000194557 -0.001021751 29 48 0.002401714 0.003557699 -0.005022852 30 48 0.002124310 -0.003074862 -0.004778578 31 52 -0.000407848 0.000255743 0.003293109 32 52 -0.000557865 -0.000387237 0.003188942 33 48 -0.004006472 0.000428013 -0.006319622 34 52 0.000116116 -0.000261822 0.003049570 ------------------------------------------------------------------- Cartesian Forces: Max 0.009359925 RMS 0.001984643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002916380 RMS 0.000958093 Search for a local minimum. Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -6.70D-03 DEPred=-5.39D-03 R= 1.24D+00 SS= 1.41D+00 RLast= 8.22D-01 DXNew= 5.0454D+00 2.4651D+00 Trust test= 1.24D+00 RLast= 8.22D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00120 0.00239 0.00286 0.00483 0.00499 Eigenvalues --- 0.00612 0.00638 0.01250 0.01322 0.01391 Eigenvalues --- 0.01419 0.01768 0.01870 0.02066 0.02090 Eigenvalues --- 0.02478 0.02492 0.02589 0.02852 0.02934 Eigenvalues --- 0.03261 0.03314 0.03458 0.04613 0.04879 Eigenvalues --- 0.05141 0.05286 0.05726 0.05768 0.05876 Eigenvalues --- 0.06032 0.06269 0.06381 0.06558 0.06666 Eigenvalues --- 0.06700 0.06786 0.06961 0.07042 0.07082 Eigenvalues --- 0.07119 0.07166 0.07231 0.07342 0.07442 Eigenvalues --- 0.07453 0.07599 0.07645 0.07799 0.07851 Eigenvalues --- 0.07889 0.07925 0.08019 0.08187 0.08216 Eigenvalues --- 0.08227 0.08365 0.08402 0.08508 0.08575 Eigenvalues --- 0.08867 0.09122 0.09804 0.09878 0.10493 Eigenvalues --- 0.10649 0.11016 0.11412 0.11818 0.12140 Eigenvalues --- 0.12232 0.12388 0.13559 0.13641 0.13859 Eigenvalues --- 0.14814 0.15334 0.15540 0.16100 0.16277 Eigenvalues --- 0.16780 0.16907 0.17077 0.17967 0.18397 Eigenvalues --- 0.19109 0.22265 0.25034 0.26074 0.28813 Eigenvalues --- 0.32853 0.37283 0.38256 0.44729 0.56651 Eigenvalues --- 0.89544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.05798340D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.85804 -1.85804 Iteration 1 RMS(Cart)= 0.16340356 RMS(Int)= 0.24616083 Iteration 2 RMS(Cart)= 0.11582732 RMS(Int)= 0.19026009 Iteration 3 RMS(Cart)= 0.08037012 RMS(Int)= 0.14608223 Iteration 4 RMS(Cart)= 0.02620265 RMS(Int)= 0.10724965 Iteration 5 RMS(Cart)= 0.02395646 RMS(Int)= 0.07422546 Iteration 6 RMS(Cart)= 0.02193920 RMS(Int)= 0.05083602 Iteration 7 RMS(Cart)= 0.01489315 RMS(Int)= 0.04162606 Iteration 8 RMS(Cart)= 0.00954447 RMS(Int)= 0.03963290 Iteration 9 RMS(Cart)= 0.00355370 RMS(Int)= 0.03957268 Iteration 10 RMS(Cart)= 0.00025741 RMS(Int)= 0.03957109 Iteration 11 RMS(Cart)= 0.00009497 RMS(Int)= 0.03957105 Iteration 12 RMS(Cart)= 0.00000725 RMS(Int)= 0.03957105 Iteration 13 RMS(Cart)= 0.00000255 RMS(Int)= 0.03957105 Iteration 14 RMS(Cart)= 0.00000021 RMS(Int)= 0.03957105 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.51811 -0.00051 -0.11154 -0.12725 -0.23879 5.27932 R2 6.65923 0.00235 0.08141 0.26643 0.31960 6.97883 R3 5.54685 0.00060 -0.12966 -0.13948 -0.25363 5.29322 R4 5.59251 0.00047 -0.14679 -0.19161 -0.30893 5.28358 R5 5.76880 -0.00067 -0.04528 -0.04488 -0.06534 5.70347 R6 3.56127 0.00114 -0.01971 0.01433 -0.00538 3.55589 R7 5.54719 0.00063 0.00469 0.00869 0.03652 5.58371 R8 5.56041 0.00031 -0.01794 -0.03297 -0.01897 5.54144 R9 5.52868 0.00051 -0.01798 -0.02746 -0.01950 5.50917 R10 2.86771 -0.00145 -0.02273 -0.00622 -0.02895 2.83876 R11 2.06470 -0.00057 -0.00129 0.00143 0.00014 2.06484 R12 2.07384 -0.00030 -0.00257 0.00163 -0.00094 2.07290 R13 5.40240 0.00187 -0.08021 -0.07236 -0.14752 5.25488 R14 5.40721 0.00203 -0.08355 -0.07576 -0.15330 5.25391 R15 2.62670 0.00108 -0.02051 -0.00337 -0.02389 2.60281 R16 2.33326 0.00201 -0.01268 0.00077 -0.01191 2.32135 R17 5.40413 0.00175 -0.07263 -0.06085 -0.12105 5.28308 R18 5.40295 0.00189 -0.07549 -0.06678 -0.13625 5.26670 R19 1.86209 -0.00034 -0.01075 0.00351 -0.00724 1.85486 R20 5.42171 0.00186 -0.07138 -0.05895 -0.12817 5.29355 R21 5.41422 0.00171 -0.05423 -0.03415 -0.07943 5.33479 R22 5.42397 0.00025 -0.01138 -0.01218 -0.02186 5.40211 R23 5.42384 0.00065 -0.03095 -0.03889 -0.07200 5.35184 R24 5.44210 0.00041 -0.03961 -0.04746 -0.09373 5.34837 R25 5.44158 -0.00121 0.06181 0.06492 0.11862 5.56019 R26 5.45713 -0.00035 0.00511 0.00681 0.00191 5.45904 R27 5.47590 0.00059 -0.09407 -0.12381 -0.22495 5.25095 R28 5.78062 -0.00104 -0.17896 -0.27905 -0.45407 5.32655 R29 5.23631 0.00154 0.00625 0.05749 0.04455 5.28086 R30 5.78509 -0.00104 -0.16870 -0.25909 -0.41985 5.36525 R31 5.22735 0.00157 0.00603 0.05628 0.04424 5.27160 R32 5.30013 0.00053 0.02157 0.04816 0.07314 5.37327 R33 5.29333 0.00058 0.02612 0.05456 0.07713 5.37047 R34 5.75393 -0.00150 -0.18912 -0.29789 -0.48244 5.27149 R35 5.25311 0.00219 0.00727 0.06569 0.05144 5.30455 R36 5.74612 -0.00092 -0.17412 -0.26846 -0.43544 5.31067 R37 5.24979 0.00151 0.00222 0.05758 0.04096 5.29076 R38 5.70188 -0.00048 -0.17351 -0.25822 -0.42528 5.27659 R39 5.25173 0.00157 -0.00009 0.04905 0.03156 5.28329 R40 5.71594 -0.00122 -0.19431 -0.30420 -0.49527 5.22067 R41 5.26126 0.00237 0.00018 0.06118 0.03976 5.30103 R42 5.28888 0.00033 0.03345 0.06262 0.09170 5.38058 R43 5.31281 0.00046 0.03320 0.07921 0.09557 5.40837 R44 5.29480 0.00014 0.04124 0.08058 0.10308 5.39788 R45 5.27574 0.00004 0.03574 0.05950 0.09253 5.36828 A1 2.82085 -0.00093 -0.01386 -0.03103 -0.04658 2.77427 A2 1.63211 0.00034 0.02211 -0.01175 0.00625 1.63835 A3 1.66274 0.00040 -0.01290 0.02853 0.02433 1.68707 A4 1.20000 -0.00108 0.02882 0.03346 0.06835 1.26835 A5 1.67435 0.00003 -0.01229 -0.02492 -0.04241 1.63194 A6 1.63858 0.00006 0.01173 0.02762 0.03510 1.67368 A7 1.62099 0.00015 -0.04254 -0.06631 -0.11164 1.50935 A8 2.07687 0.00039 0.01921 0.04424 0.06288 2.13975 A9 2.06525 0.00019 0.00387 0.00784 -0.00223 2.06302 A10 2.11300 -0.00064 -0.01173 -0.03641 -0.03921 2.07379 A11 1.86114 0.00242 -0.04534 -0.02727 -0.07261 1.78852 A12 1.69206 0.00003 -0.01264 -0.01481 -0.02162 1.67044 A13 1.72637 -0.00007 -0.02257 -0.03312 -0.04661 1.67976 A14 1.73228 -0.00021 -0.00762 -0.01799 -0.01745 1.71483 A15 2.06059 0.00003 0.00880 0.01384 0.01710 2.07769 A16 2.04163 0.00018 0.01783 0.03330 0.04455 2.08618 A17 2.07176 -0.00008 -0.00491 -0.01445 -0.02337 2.04839 A18 1.96288 -0.00032 0.00284 -0.01133 -0.00852 1.95435 A19 1.90699 0.00038 -0.00546 -0.00836 -0.01381 1.89318 A20 1.87941 0.00054 -0.01425 -0.00079 -0.01516 1.86426 A21 1.92125 -0.00093 0.01593 0.01154 0.02739 1.94865 A22 1.90909 0.00008 0.00015 -0.00217 -0.00224 1.90685 A23 1.88208 0.00031 0.00014 0.01181 0.01169 1.89377 A24 2.16726 -0.00003 0.00116 0.00499 -0.01063 2.15663 A25 2.17824 -0.00016 -0.00638 -0.00808 -0.02775 2.15049 A26 1.92147 0.00013 0.00804 0.00153 0.04010 1.96157 A27 1.92721 -0.00095 -0.01077 -0.01422 -0.05838 1.86883 A28 2.22607 -0.00022 -0.00040 -0.00687 -0.03914 2.18692 A29 2.12920 0.00130 0.01618 0.01376 -0.00725 2.12195 A30 2.14826 0.00017 0.01204 0.02735 0.01867 2.16693 A31 2.15605 0.00003 -0.00634 -0.00611 -0.02681 2.12924 A32 1.95948 -0.00029 -0.00525 -0.03156 -0.00152 1.95796 A33 1.93250 -0.00001 0.00409 0.01369 0.01778 1.95028 A34 2.16956 -0.00002 -0.00762 -0.00941 -0.03404 2.13552 A35 2.15185 0.00014 0.01299 0.02897 0.01457 2.16642 A36 1.93472 -0.00017 0.00606 -0.00703 0.03830 1.97302 A37 1.78815 0.00001 0.02626 0.04919 0.07045 1.85860 A38 1.78068 -0.00019 0.02425 0.03819 0.05021 1.83088 A39 2.10997 -0.00105 -0.06387 -0.12388 -0.18542 1.92455 A40 1.80723 -0.00037 0.00445 -0.00482 -0.01184 1.79539 A41 1.78326 0.00044 0.02746 0.05674 0.05822 1.84148 A42 2.10397 -0.00108 -0.07421 -0.14962 -0.22332 1.88064 A43 1.76939 0.00041 0.05393 0.10391 0.14002 1.90941 A44 1.81090 -0.00020 0.02827 0.04818 0.07347 1.88437 A45 2.16203 -0.00092 -0.04587 -0.09467 -0.14630 2.01573 A46 1.45853 -0.00038 -0.00290 0.00320 -0.01633 1.44219 A47 1.64933 0.00082 0.03135 0.05891 -0.01979 1.62954 A48 1.37701 0.00013 -0.04589 -0.14454 -0.24992 1.12709 A49 1.46384 -0.00029 -0.00764 -0.00802 -0.02802 1.43582 A50 1.65125 0.00079 0.03562 0.06406 0.00364 1.65490 A51 1.38108 0.00004 -0.04517 -0.13929 -0.23627 1.14481 A52 2.01597 0.00108 0.03429 0.07729 0.12562 2.14159 A53 2.32583 0.00047 0.03836 0.07898 0.08158 2.40741 A54 1.88622 -0.00165 -0.08303 -0.18767 -0.25737 1.62885 A55 2.02315 0.00109 0.03654 0.07570 0.13202 2.15517 A56 2.32274 0.00068 0.03266 0.07342 0.06029 2.38302 A57 1.87725 -0.00187 -0.08759 -0.19622 -0.27499 1.60226 A58 1.45050 -0.00024 -0.00124 0.01353 -0.01093 1.43957 A59 1.66509 0.00137 0.04455 0.08034 -0.04614 1.61895 A60 1.35489 0.00019 -0.03275 -0.12808 -0.25301 1.10188 A61 1.47465 -0.00047 0.00903 0.02173 0.01750 1.49215 A62 1.65739 0.00079 0.03636 0.06615 0.00036 1.65776 A63 1.36397 0.00029 -0.03139 -0.11443 -0.20933 1.15464 A64 1.51371 -0.00042 -0.01065 -0.01430 -0.03912 1.47459 A65 1.65511 0.00069 0.03761 0.06767 0.01290 1.66801 A66 1.36937 0.00021 -0.03595 -0.11823 -0.20879 1.16058 A67 1.48199 -0.00023 -0.01706 -0.01645 -0.05456 1.42742 A68 1.65987 0.00139 0.04653 0.08486 -0.05325 1.60661 A69 1.35734 0.00012 -0.03829 -0.13603 -0.26163 1.09572 A70 2.01899 0.00105 0.03338 0.08048 0.13445 2.15343 A71 2.28640 0.00107 0.05668 0.12038 0.13135 2.41775 A72 1.90621 -0.00217 -0.10573 -0.23851 -0.32514 1.58108 A73 2.03991 0.00113 0.04028 0.08992 0.15883 2.19874 A74 2.33228 0.00033 0.03043 0.07348 0.07202 2.40430 A75 1.84362 -0.00158 -0.08690 -0.20499 -0.29575 1.54787 A76 1.99101 0.00092 0.02969 0.06005 0.11226 2.10327 A77 2.34917 0.00047 0.01803 0.05399 0.01359 2.36275 A78 1.86608 -0.00158 -0.07947 -0.19287 -0.27887 1.58721 A79 1.96547 0.00085 0.01703 0.04171 0.07905 2.04452 A80 2.28799 0.00114 0.06162 0.12849 0.13378 2.42177 A81 1.94711 -0.00210 -0.09625 -0.21942 -0.29381 1.65330 A82 2.80880 -0.00161 -0.02362 -0.03908 -0.15148 2.65733 A83 2.79438 -0.00140 -0.02063 -0.02717 -0.13975 2.65462 A84 1.51883 0.00051 0.02065 0.07296 0.06658 1.58541 A85 1.52264 0.00047 0.01452 0.06393 0.05126 1.57389 A86 2.80127 -0.00292 -0.06193 -0.12765 -0.24698 2.55430 A87 1.54510 0.00046 0.02651 0.07676 0.09006 1.63516 D1 1.57273 0.00035 -0.05673 0.73263 0.67383 2.24655 D2 -2.60069 -0.00008 -0.04929 0.54115 0.48855 -2.11214 D3 -0.51392 0.00041 -0.02827 0.58777 0.55681 0.04288 D4 1.60391 -0.00030 -0.03952 0.53273 0.50128 2.10519 D5 2.10192 -0.00028 0.02471 -0.16659 -0.14168 1.96024 D6 -2.08822 -0.00026 0.02519 -0.16358 -0.13833 -2.22655 D7 0.02721 -0.00043 0.01118 -0.19331 -0.17878 -0.15157 D8 -0.00197 0.00012 0.01280 0.02431 0.03660 0.03463 D9 2.09108 0.00014 0.01329 0.02731 0.03995 2.13103 D10 -2.07668 -0.00003 -0.00072 -0.00242 -0.00050 -2.07718 D11 -2.09122 -0.00029 -0.00690 -0.02154 -0.02605 -2.11727 D12 0.00183 -0.00027 -0.00642 -0.01853 -0.02270 -0.02087 D13 2.11726 -0.00044 -0.02043 -0.04826 -0.06315 2.05410 D14 2.07282 0.00033 0.00846 0.01967 0.02258 2.09540 D15 -2.11731 0.00035 0.00895 0.02268 0.02593 -2.09139 D16 -0.00189 0.00019 -0.00506 -0.00705 -0.01452 -0.01641 D17 -1.76510 0.00019 -0.02573 -0.01466 -0.04035 -1.80545 D18 2.32286 0.00143 0.02370 0.08553 0.11437 2.43723 D19 1.10098 -0.00067 -0.03594 -0.07271 -0.10912 0.99186 D20 -1.09424 0.00057 0.01350 0.02749 0.04560 -1.04864 D21 2.80765 -0.00051 -0.02587 -0.04704 -0.08300 2.72464 D22 0.61242 0.00072 0.02356 0.05316 0.07172 0.68414 D23 -0.58339 -0.00088 0.01910 0.01595 0.04145 -0.54194 D24 -2.77862 0.00036 0.06854 0.11614 0.19617 -2.58245 D25 -2.31544 -0.00121 -0.03642 -0.04911 -0.09120 -2.40664 D26 1.76983 -0.00004 0.03211 0.09472 0.13748 1.90731 D27 1.10461 -0.00041 -0.01972 -0.04535 -0.07428 1.03034 D28 -1.09330 0.00076 0.04881 0.09847 0.15440 -0.93890 D29 -0.62290 -0.00053 -0.01514 -0.03931 -0.05695 -0.67985 D30 -2.82081 0.00064 0.05339 0.10452 0.17172 -2.64908 D31 2.77518 -0.00028 -0.06412 -0.11101 -0.18771 2.58747 D32 0.57727 0.00089 0.00442 0.03282 0.04097 0.61824 D33 -2.00894 -0.00079 -0.00713 -0.08740 -0.09666 -2.10560 D34 2.01593 0.00014 0.00687 -0.05291 -0.04504 1.97089 D35 1.12281 -0.00061 -0.01283 -0.02521 -0.03610 1.08670 D36 -1.13550 0.00032 0.00116 0.00928 0.01552 -1.11999 D37 2.83878 -0.00048 -0.04990 -0.08930 -0.14479 2.69398 D38 0.58046 0.00046 -0.03591 -0.05481 -0.09318 0.48729 D39 -0.55764 -0.00070 0.00118 -0.01280 -0.01013 -0.56777 D40 -2.81595 0.00024 0.01517 0.02169 0.04149 -2.77447 D41 3.07643 0.00055 -0.03950 0.01630 -0.02312 3.05330 D42 -1.06784 -0.00059 -0.02113 0.01739 -0.00380 -1.07164 D43 0.97189 0.00028 -0.03188 0.02650 -0.00540 0.96648 D44 1.47008 -0.00023 -0.00326 -0.02982 -0.02752 1.44256 D45 -1.45968 0.00016 -0.02198 -0.01996 -0.04327 -1.50295 D46 -0.34500 -0.00017 0.02797 0.01369 0.03525 -0.30976 D47 3.00842 0.00022 0.00925 0.02355 0.01950 3.02792 D48 -2.99606 -0.00041 -0.01439 -0.05030 -0.04948 -3.04554 D49 0.35737 -0.00002 -0.03311 -0.04043 -0.06523 0.29214 D50 1.46611 -0.00031 0.01555 -0.01012 0.01034 1.47645 D51 -1.44875 0.00023 0.01361 0.05327 0.06054 -1.38821 D52 -3.02203 -0.00031 -0.00981 -0.04280 -0.03779 -3.05982 D53 0.34630 0.00023 -0.01175 0.02059 0.01241 0.35871 D54 -0.37956 0.00001 0.04018 0.03607 0.06421 -0.31535 D55 2.98877 0.00055 0.03824 0.09946 0.11441 3.10318 D56 1.42436 -0.00009 0.02100 0.02544 0.05085 1.47520 D57 -1.44656 0.00017 -0.03314 -0.03517 -0.07268 -1.51924 D58 -0.36870 -0.00006 0.03474 0.04322 0.07412 -0.29458 D59 3.04357 0.00020 -0.01939 -0.01738 -0.04941 2.99416 D60 -3.01652 -0.00034 -0.01215 -0.02949 -0.02053 -3.03706 D61 0.39575 -0.00007 -0.06628 -0.09010 -0.14406 0.25168 D62 2.50483 0.00121 -0.19112 -0.30615 -0.49209 2.01274 D63 -0.59643 -0.00222 0.04833 -0.09933 -0.05624 -0.65267 D64 0.37398 0.00161 -0.19742 -0.29587 -0.48798 -0.11401 D65 -2.72728 -0.00182 0.04203 -0.08905 -0.05214 -2.77942 D66 -1.69099 0.00174 -0.20712 -0.31585 -0.51782 -2.20881 D67 1.49094 -0.00169 0.03234 -0.10903 -0.08197 1.40897 D68 -1.14071 0.00006 -0.01962 -0.02358 -0.04367 -1.18438 D69 0.22539 0.00005 -0.07027 -0.17722 -0.29594 -0.07054 D70 1.81601 -0.00030 -0.00479 -0.03331 -0.03601 1.77999 D71 -3.10108 -0.00031 -0.05544 -0.18695 -0.28827 2.89383 D72 1.13465 -0.00001 0.01588 0.02339 0.03869 1.17334 D73 -0.23586 0.00008 0.06650 0.17313 0.28284 0.04697 D74 -1.82064 0.00034 -0.00010 0.03150 0.02889 -1.79176 D75 3.09202 0.00043 0.05052 0.18125 0.27304 -2.91813 D76 3.11135 -0.00129 0.07367 0.06018 0.13388 -3.03795 D77 -0.06795 0.00188 -0.14931 -0.13368 -0.28303 -0.35098 D78 -1.12980 0.00004 -0.01805 -0.01534 -0.04049 -1.17029 D79 0.21078 0.00000 -0.05771 -0.15541 -0.29135 -0.08057 D80 1.80789 -0.00042 -0.01675 -0.07032 -0.08969 1.71820 D81 -3.13472 -0.00046 -0.05640 -0.21039 -0.34055 2.80792 D82 1.12462 0.00001 0.00919 0.00195 0.01302 1.13764 D83 -0.22902 -0.00014 0.04426 0.12300 0.22261 -0.00641 D84 -1.81201 0.00045 0.00536 0.05267 0.05490 -1.75712 D85 3.11753 0.00030 0.04043 0.17373 0.26448 -2.90117 D86 -1.10869 -0.00009 -0.02788 -0.04947 -0.07647 -1.18516 D87 0.25469 0.00003 -0.06758 -0.17503 -0.29367 -0.03898 D88 1.79139 -0.00028 0.02182 0.00967 0.03276 1.82415 D89 -3.12841 -0.00017 -0.01788 -0.11588 -0.18444 2.97033 D90 1.11273 0.00001 0.05010 0.08542 0.14350 1.25623 D91 -0.23474 0.00007 0.09514 0.23414 0.40677 0.17203 D92 -1.79025 0.00023 0.00472 0.03320 0.03990 -1.75035 D93 -3.13772 0.00029 0.04976 0.18192 0.30317 -2.83455 D94 -1.68386 0.00004 -0.00175 0.00690 0.00409 -1.67978 D95 1.05753 -0.00066 -0.05626 -0.14357 -0.21483 0.84269 D96 0.27756 -0.00070 0.01819 0.03130 0.01977 0.29732 D97 3.01895 -0.00140 -0.03633 -0.11917 -0.19916 2.81979 D98 1.68573 0.00016 -0.00437 -0.00877 -0.00700 1.67873 D99 -1.03743 0.00089 0.07809 0.19292 0.29313 -0.74429 D100 -0.27960 0.00079 -0.02558 -0.03945 -0.03644 -0.31604 D101 -3.00276 0.00152 0.05688 0.16223 0.26370 -2.73907 D102 -1.68244 -0.00028 0.00882 0.02059 0.02335 -1.65908 D103 1.01260 -0.00095 -0.06426 -0.15077 -0.23125 0.78135 D104 0.29340 -0.00054 0.00861 0.01199 -0.01221 0.28119 D105 2.98843 -0.00122 -0.06447 -0.15938 -0.26681 2.72162 D106 1.70196 -0.00023 -0.02461 -0.06269 -0.08798 1.61398 D107 -0.98980 0.00049 0.04797 0.11826 0.17389 -0.81591 D108 -0.28642 0.00044 -0.01402 -0.02417 -0.00831 -0.29473 D109 -2.97818 0.00117 0.05856 0.15677 0.25356 -2.72462 D110 -1.72397 0.00013 0.00804 0.03187 0.04693 -1.67704 D111 0.94031 -0.00080 -0.10969 -0.24973 -0.37251 0.56780 D112 0.28829 -0.00028 0.06703 0.13140 0.16433 0.45262 D113 2.95257 -0.00121 -0.05070 -0.15020 -0.25511 2.69746 D114 1.69080 0.00019 0.02445 0.03242 0.05636 1.74716 D115 -0.98062 0.00107 0.09912 0.22675 0.34567 -0.63495 D116 -0.30136 0.00033 -0.04624 -0.09285 -0.09449 -0.39585 D117 -2.97278 0.00121 0.02842 0.10148 0.19482 -2.77796 D118 -0.45307 -0.00029 0.02741 0.03470 0.06515 -0.38792 D119 2.37199 -0.00043 -0.01577 -0.07102 -0.08851 2.28348 D120 -2.12664 -0.00120 -0.01123 -0.04449 0.04056 -2.08607 D121 0.69843 -0.00134 -0.05441 -0.15021 -0.11311 0.58532 D122 -0.31325 0.00157 0.34520 0.99879 1.30212 0.98887 D123 1.12721 0.00102 0.33183 0.97462 1.26142 2.38863 D124 0.45397 0.00013 -0.01573 -0.02075 -0.03955 0.41442 D125 -2.38455 0.00034 0.00567 0.04809 0.05743 -2.32713 D126 2.12787 0.00100 0.02770 0.06444 0.01268 2.14056 D127 -0.71065 0.00120 0.04910 0.13327 0.10966 -0.60099 D128 0.33581 -0.00147 -0.33076 -0.93134 -1.23015 -0.89433 D129 -1.11012 -0.00101 -0.31201 -0.89540 -1.16736 -2.27748 D130 -1.14181 0.00201 0.11855 0.28143 0.38406 -0.75775 D131 1.62090 0.00177 0.08399 0.17889 0.25183 1.87273 D132 1.11195 -0.00201 -0.14910 -0.33550 -0.46981 0.64213 D133 -1.63626 -0.00179 -0.08968 -0.18830 -0.28163 -1.91788 D134 -0.43786 -0.00021 0.01210 0.00923 0.02492 -0.41295 D135 2.37081 -0.00046 -0.02250 -0.07630 -0.09687 2.27394 D136 -2.13259 -0.00165 -0.03889 -0.08980 0.02725 -2.10533 D137 0.67608 -0.00191 -0.07349 -0.17533 -0.09453 0.58155 D138 -0.16151 0.00160 0.37537 1.03883 1.32789 1.16639 D139 1.26463 0.00106 0.36042 1.01754 1.30043 2.56506 D140 0.42275 0.00039 -0.00862 0.00342 -0.00670 0.41605 D141 -2.36643 0.00029 0.01754 0.06598 0.08235 -2.28408 D142 2.10278 0.00126 0.03055 0.08039 0.01452 2.11730 D143 -0.68640 0.00116 0.05671 0.14295 0.10356 -0.58284 D144 0.31650 -0.00153 -0.33187 -0.97204 -1.26805 -0.95155 D145 -1.13736 -0.00091 -0.33027 -0.96690 -1.25991 -2.39727 D146 -0.43823 -0.00017 0.02163 0.03277 0.06224 -0.37599 D147 2.32745 -0.00013 -0.00227 -0.03972 -0.03475 2.29269 D148 -2.10694 -0.00095 -0.02147 -0.04867 0.01131 -2.09563 D149 0.65873 -0.00091 -0.04537 -0.12116 -0.08569 0.57305 D150 -0.34594 0.00144 0.33187 0.93383 1.23890 0.89296 D151 1.14910 0.00088 0.31029 0.89302 1.16647 2.31556 D152 0.46354 0.00008 -0.04965 -0.08462 -0.14424 0.31930 D153 -2.32910 0.00039 0.01994 0.07276 0.08787 -2.24124 D154 2.14524 0.00155 0.00579 0.02197 -0.13995 2.00530 D155 -0.64740 0.00186 0.07538 0.17935 0.09216 -0.55524 D156 0.17294 -0.00164 -0.39495 -1.07931 -1.38622 -1.21328 D157 -1.28716 -0.00110 -0.36369 -1.02752 -1.31673 -2.60389 D158 -1.07207 0.00177 0.11920 0.26794 0.39122 -0.68085 D159 1.64468 0.00170 0.07334 0.16114 0.24717 1.89185 D160 1.05617 -0.00176 -0.10971 -0.27291 -0.37996 0.67621 D161 -1.67093 -0.00154 -0.06221 -0.15331 -0.23743 -1.90835 D162 -1.03574 0.00193 0.15881 0.37329 0.51599 -0.51976 D163 1.65203 0.00149 0.06402 0.14942 0.23124 1.88327 D164 1.06859 -0.00190 -0.12678 -0.29612 -0.42732 0.64127 D165 -1.60659 -0.00162 -0.07493 -0.15599 -0.23158 -1.83817 Item Value Threshold Converged? Maximum Force 0.002916 0.000450 NO RMS Force 0.000958 0.000300 NO Maximum Displacement 2.428486 0.001800 NO RMS Displacement 0.350691 0.001200 NO Predicted change in Energy=-9.785444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.916914 0.080352 1.216173 2 16 0 0.620068 -0.791453 -1.421359 3 52 0 0.803074 -0.000800 4.906566 4 6 0 -0.334718 0.624021 -2.212303 5 48 0 3.732713 0.001866 5.291145 6 6 0 -0.509353 0.427112 -3.691274 7 48 0 -0.678146 2.508580 5.235177 8 8 0 -1.859253 0.282262 -3.923392 9 48 0 -0.685619 -2.487104 5.224724 10 8 0 0.328974 -0.058242 -4.446664 11 52 0 3.715349 -0.003986 1.129367 12 52 0 -0.527840 2.457710 0.936541 13 1 0 -1.296161 0.720738 -1.702212 14 52 0 -0.587055 -2.535105 1.297740 15 1 0 0.246800 1.537097 -2.035125 16 52 0 5.286977 2.307302 5.247777 17 1 0 -2.044846 0.055690 -4.860225 18 52 0 5.271978 -2.313384 5.282303 19 48 0 4.500700 -2.356927 2.550253 20 48 0 4.557430 2.311904 2.525142 21 52 0 -3.463252 2.715521 5.107820 22 52 0 0.570720 4.994113 5.062136 23 52 0 0.561867 -4.995093 5.199714 24 52 0 -3.503641 -2.654634 5.242339 25 48 0 1.042433 4.322403 2.374386 26 48 0 -3.024732 2.042017 2.436548 27 48 0 -3.156444 -2.125817 2.553083 28 48 0 1.048284 -4.426747 2.509536 29 48 0 3.124978 3.950350 4.587888 30 48 0 3.134478 -4.013703 4.714915 31 52 0 3.783519 5.043819 2.644566 32 52 0 3.802840 -5.112493 2.619739 33 48 0 -3.768010 0.012559 4.414551 34 52 0 -5.036030 0.021072 2.684426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.793695 0.000000 3 Te 3.693040 6.379753 0.000000 4 C 3.690068 1.881695 7.236247 0.000000 5 Cd 4.953814 7.441479 2.954774 8.557616 0.000000 6 C 5.122257 2.813007 8.707952 1.502207 9.942827 7 Cd 4.959123 7.542218 2.932403 7.689893 5.073699 8 O 5.844912 3.682399 9.226931 2.317074 10.782225 9 Cd 5.022791 6.982153 2.915329 8.069176 5.071592 10 O 5.694963 3.126468 9.365414 2.428649 10.315714 11 Te 2.801050 4.087428 4.769548 5.288118 4.161818 12 Te 2.795950 4.175457 4.855584 3.648962 6.568565 13 H 3.718167 2.457140 6.971610 1.092667 8.643690 14 Te 3.018144 3.448328 4.623720 4.729076 6.406551 15 H 3.625203 2.436838 7.131734 1.096933 8.257284 16 Te 6.349061 8.709747 5.054616 9.491558 2.780765 17 H 6.759826 4.432292 10.173694 3.202972 11.680470 18 Te 6.421056 8.300338 5.045823 9.809817 2.780251 19 Cd 4.534713 5.769204 4.977548 7.412777 3.696782 20 Cd 4.466160 6.380323 5.011484 7.016085 3.696919 21 Te 6.424553 8.461828 5.061663 8.230813 7.692817 22 Te 6.249506 8.689701 5.002733 8.534341 5.913812 23 Te 6.461795 7.842996 5.008700 9.344320 5.918802 24 Te 6.575064 8.054892 5.069850 8.738612 7.708708 25 Cd 4.399115 6.382601 5.015906 6.050809 5.866186 26 Cd 4.568810 6.016358 4.992613 5.555061 7.614066 27 Cd 4.821489 5.642584 5.072708 6.183256 7.712619 28 Cd 4.690840 5.371281 5.039334 7.051150 5.878445 29 Cd 5.587566 8.054211 4.593950 8.323254 4.056407 30 Cd 5.824094 7.372856 4.644950 9.029405 4.100575 31 Te 5.907092 7.783930 6.280754 7.751365 5.694581 32 Te 6.104441 6.718028 6.352761 8.565956 5.770440 33 Cd 5.672983 7.345713 4.597506 7.488429 7.551779 34 Te 6.131625 7.036271 6.247682 6.814972 9.148016 6 7 8 9 10 6 C 0.000000 7 Cd 9.167471 0.000000 8 O 1.377349 9.498994 0.000000 9 Cd 9.381830 4.995701 9.629892 0.000000 10 O 1.228403 10.066822 2.275543 10.023198 0.000000 11 Te 6.424370 6.517167 7.529176 6.504333 6.524001 12 Te 5.053745 4.301564 5.488550 6.547105 6.003585 13 H 2.159086 7.190666 2.333019 7.658031 3.283275 14 Te 5.802675 6.399255 6.067641 3.928513 6.322353 15 H 2.132291 7.393010 3.094451 8.352784 2.892642 16 Te 10.818465 5.968531 11.801683 7.658901 11.142700 17 H 1.965232 10.478630 0.981548 10.489017 2.412267 18 Te 11.020853 7.658821 11.930492 5.960408 11.143238 19 Cd 8.473970 7.596211 9.451053 5.836750 8.464284 20 Cd 8.238238 5.898663 9.320776 7.603144 8.491378 21 Te 9.559623 2.795686 9.489802 5.898831 10.647201 22 Te 9.932082 2.787020 10.432930 7.587716 10.770422 23 Te 10.468882 7.605524 10.814035 2.801224 10.838789 24 Te 9.913242 5.885767 9.764220 2.823051 10.738108 25 Cd 7.373843 3.799273 8.025243 7.581556 8.137923 26 Cd 6.818010 3.681911 6.701038 5.810190 7.939587 27 Cd 7.246829 5.900273 7.030382 3.656934 8.088230 28 Cd 8.027217 7.649081 8.485935 3.760436 8.245602 29 Cd 9.703922 4.118427 10.523275 7.507798 10.271785 30 Cd 10.181471 7.572777 10.863379 4.145305 10.365860 31 Te 8.937875 5.748492 9.881871 9.129360 9.394171 32 Te 9.439869 9.219572 10.196825 5.815916 9.356669 33 Cd 8.746147 4.055959 8.557884 4.050411 9.762756 34 Te 7.829765 5.628959 7.336442 5.627623 8.924237 11 12 13 14 15 11 Te 0.000000 12 Te 4.909356 0.000000 13 H 5.801577 3.251215 0.000000 14 Te 4.994556 5.006213 4.483644 0.000000 15 H 4.941637 3.205993 1.777077 5.327864 0.000000 16 Te 4.977285 7.240267 9.703465 8.576476 8.890290 17 H 8.310151 6.455502 3.312985 6.837976 3.927773 18 Te 5.000329 8.676801 10.056331 7.089017 9.675917 19 Cd 2.858675 7.146398 7.820427 5.242689 7.367820 20 Cd 2.832073 5.329623 7.393704 7.173963 6.322807 21 Te 8.646162 5.107120 7.419701 7.096357 8.134791 22 Te 7.094812 4.965955 8.216044 8.497073 7.901076 23 Te 7.171006 8.654847 9.152026 4.753626 9.752521 24 Te 8.721026 7.316512 8.030747 4.907201 9.197712 25 Cd 5.235666 2.830236 5.921120 7.130205 5.275865 26 Cd 7.164045 2.942328 4.675796 5.309350 5.563608 27 Cd 7.331485 5.525530 5.447115 2.888799 6.786064 28 Cd 5.345925 7.235621 7.052081 2.778685 7.540805 29 Cd 5.286462 5.376188 8.339198 8.164888 7.613935 30 Cd 5.410304 8.340735 9.122774 5.264327 9.203972 31 Te 5.270750 5.309720 7.961574 8.851890 6.834105 32 Te 5.322190 8.882337 8.871621 5.259447 8.861728 33 Cd 8.172721 5.345467 6.635234 5.130651 7.748628 34 Te 8.888502 5.414433 5.806784 5.315103 7.244362 16 17 18 19 20 16 Te 0.000000 17 H 12.688462 0.000000 18 Te 4.620839 12.728680 0.000000 19 Cd 5.445171 10.177430 2.839166 0.000000 20 Cd 2.818687 10.159931 5.431925 4.669243 0.000000 21 Te 8.760864 10.413861 10.080901 9.782403 8.435904 22 Te 5.431068 11.387821 8.691940 8.705865 5.433640 23 Te 8.697927 11.554555 5.420657 5.430835 8.747003 24 Te 10.094345 10.561048 8.782342 8.450173 9.850408 25 Cd 5.507555 8.948504 8.389202 7.523563 4.052165 26 Cd 8.778263 7.625521 9.793020 8.717555 7.587482 27 Cd 9.909857 7.807161 8.861271 7.660632 8.899326 28 Cd 8.414980 9.163682 5.476690 4.025542 7.597616 29 Cd 2.794512 11.452611 6.657791 6.769513 2.998557 30 Cd 6.698678 11.621904 2.789609 3.049136 6.843479 31 Te 4.065171 10.731876 7.956230 7.436012 2.841929 32 Te 8.010155 10.809968 4.133112 2.843410 7.463245 33 Cd 9.378320 9.433590 9.374668 8.801229 8.841369 34 Te 10.879434 8.116042 10.883643 9.829655 9.864470 21 22 23 24 25 21 Te 0.000000 22 Te 4.633249 0.000000 23 Te 8.698482 9.990157 0.000000 24 Te 5.371991 8.668115 4.691260 0.000000 25 Cd 5.509531 2.810287 9.748290 8.807440 0.000000 26 Cd 2.789552 5.341896 8.367777 5.491844 4.663246 27 Cd 5.482642 8.419055 5.391033 2.762660 7.696886 28 Cd 8.838383 9.772227 2.792254 5.597197 8.750196 29 Cd 6.723088 2.799748 9.325492 9.380443 3.061864 30 Cd 9.432225 9.371988 2.795797 6.796313 8.907603 31 Te 8.000267 4.021094 10.848390 10.914087 2.847278 32 Te 10.966514 10.888314 4.144148 8.142712 9.833479 33 Cd 2.807045 6.637757 6.666401 2.805182 6.773285 34 Te 3.950509 7.862587 7.926225 4.006313 7.452871 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.171543 0.000000 28 Cd 7.644586 4.793319 0.000000 29 Cd 6.788884 8.973099 8.877384 0.000000 30 Cd 8.933004 6.914719 3.063741 7.965071 0.000000 31 Te 7.443546 9.978734 9.858568 2.325049 9.313769 32 Te 9.891224 7.573395 2.840770 9.298829 2.458416 33 Cd 2.929787 2.900298 6.821525 7.940373 7.996583 34 Te 2.861989 2.856436 7.538737 9.255509 9.335925 31 32 33 34 31 Te 0.000000 32 Te 10.156360 0.000000 33 Cd 9.245107 9.316935 0.000000 34 Te 10.149582 10.221707 2.145060 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.005325 0.138147 2.140440 2 16 0 0.346617 -0.715793 4.777040 3 52 0 -0.097750 -0.013342 -1.548334 4 6 0 1.474928 0.612124 5.487200 5 48 0 -3.029751 0.269571 -1.780766 6 6 0 1.708667 0.422995 6.959009 7 48 0 1.599668 2.333535 -2.006507 8 8 0 3.048695 0.150608 7.123994 9 48 0 1.124097 -2.638115 -1.890093 10 8 0 0.868975 0.034207 7.766931 11 52 0 -2.790094 0.329269 2.373718 12 52 0 1.675658 2.367042 2.294255 13 1 0 2.412503 0.606113 4.926096 14 52 0 1.231878 -2.612815 2.036859 15 1 0 0.975868 1.574706 5.320951 16 52 0 -4.348995 2.716339 -1.706121 17 1 0 3.261407 -0.077865 8.054579 18 52 0 -4.783199 -1.883621 -1.642990 19 48 0 -3.874501 -1.958242 1.045794 20 48 0 -3.477617 2.693555 0.974397 21 52 0 4.394531 2.269175 -2.027878 22 52 0 0.608327 4.931745 -1.822031 23 52 0 -0.357153 -5.011367 -1.747171 24 52 0 3.907660 -3.080663 -2.049940 25 48 0 0.218486 4.352880 0.900220 26 48 0 4.036624 1.685012 0.676241 27 48 0 3.757857 -2.477063 0.641810 28 48 0 -0.641445 -4.354805 0.951863 29 48 0 -2.005876 4.150547 -1.194127 30 48 0 -2.793005 -3.775418 -1.150900 31 52 0 -2.450419 5.334415 0.756947 32 52 0 -3.451374 -4.769603 0.998973 33 48 0 4.472926 -0.439082 -1.293916 34 52 0 5.826677 -0.526660 0.367700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0122717 0.0121145 0.0084263 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3391.5780815520 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. Warning! Te atom 22 may be hypervalent but has no d functions. Warning! Te atom 23 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. Warning! Te atom 31 may be hypervalent but has no d functions. Warning! Te atom 32 may be hypervalent but has no d functions. Warning! Te atom 34 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12186 LenP2D= 30180. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -968.782986335 A.U. after 20 cycles Convg = 0.7129D-08 -V/T = 2.2230 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7531, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12186 LenP2D= 30180. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.003292914 -0.008485052 0.006107126 2 16 0.002425308 -0.004465812 -0.002204967 3 52 0.000396929 0.001638174 0.000489861 4 6 0.009104777 0.022855237 0.005812253 5 48 -0.009347153 0.000297600 0.005044780 6 6 -0.011549634 -0.056310995 0.026933600 7 48 0.004195080 -0.005442040 0.005000933 8 8 -0.016848628 0.017902598 -0.013125742 9 48 0.002269650 0.005006377 0.004657086 10 8 0.017094361 0.017858347 -0.022490595 11 52 0.012846191 -0.001917523 -0.007765838 12 52 -0.013934286 0.010622713 -0.001988739 13 1 0.001279996 0.001497207 -0.003615374 14 52 -0.009258211 0.005845389 -0.010621738 15 1 -0.001223458 -0.000915859 0.003341709 16 52 0.013244205 -0.004454755 0.016348440 17 1 -0.001185290 -0.002799621 -0.003068481 18 52 0.012269881 0.002933065 0.013311060 19 48 0.007367137 0.009485508 -0.012203550 20 48 0.009196384 -0.009655169 -0.013473245 21 52 0.000041563 0.016581175 0.018476703 22 52 -0.011901413 0.009049071 0.016625363 23 52 -0.010896110 -0.009147424 0.017701136 24 52 0.001409627 -0.016457528 0.021910616 25 48 -0.010217523 0.002411541 -0.011632064 26 48 0.012050264 0.016080221 -0.020764854 27 48 0.007079822 -0.016855054 -0.022266855 28 48 -0.004767370 -0.007543020 -0.012612690 29 48 -0.033844962 -0.049802993 0.134929908 30 48 -0.015142567 0.023307355 0.086631074 31 52 0.045631451 0.074137798 -0.137565580 32 52 0.026020275 -0.044036421 -0.087194915 33 48 0.138398888 0.001529364 0.240724811 34 52 -0.168912269 -0.000749474 -0.241451233 ------------------------------------------------------------------- Cartesian Forces: Max 0.241451233 RMS 0.048962548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.249767965 RMS 0.042077584 Search for a local minimum. Step number 13 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 DE= 3.08D-01 DEPred=-9.79D-03 R=-3.15D+01 Trust test=-3.15D+01 RLast= 5.34D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 0 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.63809. Iteration 1 RMS(Cart)= 0.13939196 RMS(Int)= 0.11423701 Iteration 2 RMS(Cart)= 0.08590690 RMS(Int)= 0.06583510 Iteration 3 RMS(Cart)= 0.01855709 RMS(Int)= 0.02660311 Iteration 4 RMS(Cart)= 0.01096713 RMS(Int)= 0.00788366 Iteration 5 RMS(Cart)= 0.00100524 RMS(Int)= 0.00785401 Iteration 6 RMS(Cart)= 0.00000717 RMS(Int)= 0.00785400 Iteration 7 RMS(Cart)= 0.00000034 RMS(Int)= 0.00785400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.27932 0.00940 0.15237 0.00000 0.15237 5.43169 R2 6.97883 0.03277 -0.20393 0.00000 -0.19716 6.78167 R3 5.29322 0.04169 0.16184 0.00000 0.15882 5.45204 R4 5.28358 0.04346 0.19713 0.00000 0.19138 5.47496 R5 5.70347 0.02819 0.04169 0.00000 0.03706 5.74053 R6 3.55589 0.00439 0.00343 0.00000 0.00343 3.55932 R7 5.58371 0.01630 -0.02330 0.00000 -0.02297 5.56075 R8 5.54144 0.02482 0.01210 0.00000 0.01275 5.55419 R9 5.50917 0.02174 0.01245 0.00000 0.01409 5.52326 R10 2.83876 0.01608 0.01847 0.00000 0.01847 2.85723 R11 2.06484 -0.00268 -0.00009 0.00000 -0.00009 2.06475 R12 2.07290 -0.00087 0.00060 0.00000 0.00060 2.07350 R13 5.25488 0.00290 0.09413 0.00000 0.09441 5.34929 R14 5.25391 0.00627 0.09782 0.00000 0.09763 5.35155 R15 2.60281 0.01882 0.01524 0.00000 0.01524 2.61805 R16 2.32135 0.01844 0.00760 0.00000 0.00760 2.32894 R17 5.28308 -0.00764 0.07724 0.00000 0.07615 5.35923 R18 5.26670 -0.00126 0.08694 0.00000 0.08656 5.35327 R19 1.85486 0.00380 0.00462 0.00000 0.00462 1.85947 R20 5.29355 0.00217 0.08178 0.00000 0.08215 5.37569 R21 5.33479 -0.01001 0.05068 0.00000 0.05051 5.38530 R22 5.40211 -0.00168 0.01395 0.00000 0.01281 5.41492 R23 5.35184 0.00574 0.04594 0.00000 0.04563 5.39747 R24 5.34837 0.00989 0.05981 0.00000 0.06013 5.40850 R25 5.56019 0.01307 -0.07569 0.00000 -0.07512 5.48507 R26 5.45904 0.01494 -0.00122 0.00000 -0.00007 5.45897 R27 5.25095 0.01138 0.14354 0.00000 0.14429 5.39525 R28 5.32655 0.07905 0.28974 0.00000 0.28862 5.61517 R29 5.28086 -0.01690 -0.02843 0.00000 -0.02712 5.25374 R30 5.36525 0.04679 0.26790 0.00000 0.26626 5.63151 R31 5.27160 -0.00896 -0.02823 0.00000 -0.02678 5.24482 R32 5.37327 0.01439 -0.04667 0.00000 -0.04761 5.32566 R33 5.37047 0.02394 -0.04922 0.00000 -0.04863 5.32184 R34 5.27149 0.12603 0.30784 0.00000 0.30712 5.57861 R35 5.30455 -0.04217 -0.03282 0.00000 -0.03359 5.27095 R36 5.31067 0.06462 0.27785 0.00000 0.27580 5.58647 R37 5.29076 -0.01785 -0.02614 0.00000 -0.02491 5.26585 R38 5.27659 0.04303 0.27137 0.00000 0.26966 5.54626 R39 5.28329 -0.01004 -0.02014 0.00000 -0.01869 5.26460 R40 5.22067 0.14065 0.31603 0.00000 0.31508 5.53575 R41 5.30103 -0.04544 -0.02537 0.00000 -0.02584 5.27518 R42 5.38058 0.02610 -0.05851 0.00000 -0.05808 5.32250 R43 5.40837 0.05984 -0.06098 0.00000 -0.05791 5.35046 R44 5.39788 0.05537 -0.06578 0.00000 -0.06240 5.33548 R45 5.36828 0.01539 -0.05904 0.00000 -0.05873 5.30955 A1 2.77427 -0.00165 0.02972 0.00000 0.03009 2.80436 A2 1.63835 0.00231 -0.00398 0.00000 -0.00345 1.63490 A3 1.68707 0.00106 -0.01553 0.00000 -0.01759 1.66948 A4 1.26835 -0.00943 -0.04361 0.00000 -0.04528 1.22307 A5 1.63194 -0.00315 0.02706 0.00000 0.02880 1.66073 A6 1.67368 0.00108 -0.02240 0.00000 -0.02131 1.65236 A7 1.50935 0.00812 0.07124 0.00000 0.07211 1.58146 A8 2.13975 0.00016 -0.04012 0.00000 -0.04046 2.09929 A9 2.06302 0.00210 0.00142 0.00000 0.00402 2.06704 A10 2.07379 -0.00297 0.02502 0.00000 0.02384 2.09763 A11 1.78852 0.02223 0.04633 0.00000 0.04633 1.83486 A12 1.67044 -0.00173 0.01379 0.00000 0.01174 1.68218 A13 1.67976 -0.01050 0.02974 0.00000 0.02719 1.70695 A14 1.71483 -0.01343 0.01113 0.00000 0.00886 1.72369 A15 2.07769 -0.00088 -0.01091 0.00000 -0.01016 2.06753 A16 2.08618 -0.00826 -0.02843 0.00000 -0.02753 2.05865 A17 2.04839 0.01928 0.01491 0.00000 0.01735 2.06574 A18 1.95435 -0.00200 0.00544 0.00000 0.00545 1.95980 A19 1.89318 0.00245 0.00881 0.00000 0.00880 1.90198 A20 1.86426 -0.00050 0.00967 0.00000 0.00970 1.87395 A21 1.94865 -0.00356 -0.01748 0.00000 -0.01746 1.93118 A22 1.90685 0.00507 0.00143 0.00000 0.00148 1.90832 A23 1.89377 -0.00135 -0.00746 0.00000 -0.00741 1.88636 A24 2.15663 0.00888 0.00678 0.00000 0.01149 2.16812 A25 2.15049 0.00916 0.01771 0.00000 0.02152 2.17201 A26 1.96157 -0.01810 -0.02559 0.00000 -0.03421 1.92736 A27 1.86883 0.01630 0.03725 0.00000 0.04422 1.91305 A28 2.18692 0.00434 0.02498 0.00000 0.03183 2.21875 A29 2.12195 -0.00766 0.00463 0.00000 0.01177 2.13372 A30 2.16693 0.01276 -0.01191 0.00000 -0.00621 2.16072 A31 2.12924 0.01459 0.01711 0.00000 0.02155 2.15079 A32 1.95796 -0.02638 0.00097 0.00000 -0.00911 1.94884 A33 1.95028 0.00114 -0.01134 0.00000 -0.01134 1.93893 A34 2.13552 0.01576 0.02172 0.00000 0.02639 2.16190 A35 2.16642 0.01165 -0.00929 0.00000 -0.00230 2.16412 A36 1.97302 -0.02722 -0.02444 0.00000 -0.03496 1.93806 A37 1.85860 0.00491 -0.04496 0.00000 -0.04391 1.81469 A38 1.83088 0.01009 -0.03204 0.00000 -0.02957 1.80132 A39 1.92455 0.01815 0.11832 0.00000 0.11703 2.04157 A40 1.79539 0.00085 0.00756 0.00000 0.01039 1.80577 A41 1.84148 0.01305 -0.03715 0.00000 -0.03195 1.80953 A42 1.88064 0.04464 0.14250 0.00000 0.14119 2.02184 A43 1.90941 0.00912 -0.08935 0.00000 -0.08611 1.82330 A44 1.88437 -0.00698 -0.04688 0.00000 -0.04583 1.83854 A45 2.01573 0.03485 0.09335 0.00000 0.09310 2.10883 A46 1.44219 0.01311 0.01042 0.00000 0.01315 1.45534 A47 1.62954 -0.03797 0.01263 0.00000 0.02944 1.65898 A48 1.12709 0.04245 0.15947 0.00000 0.17129 1.29838 A49 1.43582 0.00615 0.01788 0.00000 0.01995 1.45577 A50 1.65490 -0.02478 -0.00232 0.00000 0.01300 1.66789 A51 1.14481 0.02166 0.15076 0.00000 0.16151 1.30632 A52 2.14159 -0.01461 -0.08015 0.00000 -0.08284 2.05875 A53 2.40741 -0.02391 -0.05205 0.00000 -0.04600 2.36141 A54 1.62885 0.04059 0.16423 0.00000 0.16297 1.79182 A55 2.15517 -0.03001 -0.08424 0.00000 -0.08793 2.06723 A56 2.38302 -0.03186 -0.03847 0.00000 -0.03005 2.35297 A57 1.60226 0.06566 0.17547 0.00000 0.17488 1.77714 A58 1.43957 0.03382 0.00697 0.00000 0.01019 1.44975 A59 1.61895 -0.05967 0.02944 0.00000 0.05225 1.67120 A60 1.10188 0.08591 0.16144 0.00000 0.17942 1.28130 A61 1.49215 0.00876 -0.01117 0.00000 -0.00939 1.48276 A62 1.65776 -0.04531 -0.00023 0.00000 0.01434 1.67210 A63 1.15464 0.05207 0.13357 0.00000 0.14628 1.30092 A64 1.47459 0.00298 0.02496 0.00000 0.02726 1.50185 A65 1.66801 -0.03047 -0.00823 0.00000 0.00628 1.67428 A66 1.16058 0.03256 0.13323 0.00000 0.14476 1.30534 A67 1.42742 0.03484 0.03482 0.00000 0.03766 1.46508 A68 1.60661 -0.05240 0.03398 0.00000 0.06038 1.66699 A69 1.09572 0.09215 0.16694 0.00000 0.18437 1.28009 A70 2.15343 -0.02904 -0.08579 0.00000 -0.08939 2.06404 A71 2.41775 -0.02008 -0.08381 0.00000 -0.07590 2.34185 A72 1.58108 0.05470 0.20747 0.00000 0.20476 1.78583 A73 2.19874 -0.07043 -0.10135 0.00000 -0.10665 2.09208 A74 2.40430 -0.04229 -0.04595 0.00000 -0.04115 2.36315 A75 1.54787 0.11917 0.18872 0.00000 0.19137 1.73924 A76 2.10327 -0.06937 -0.07163 0.00000 -0.07528 2.02799 A77 2.36275 -0.02946 -0.00867 0.00000 0.00215 2.36491 A78 1.58721 0.11338 0.17795 0.00000 0.18088 1.76809 A79 2.04452 -0.01461 -0.05044 0.00000 -0.05402 1.99050 A80 2.42177 -0.00699 -0.08536 0.00000 -0.07537 2.34639 A81 1.65330 0.02778 0.18748 0.00000 0.18448 1.83777 A82 2.65733 0.13209 0.09666 0.00000 0.13864 2.79596 A83 2.65462 0.07876 0.08918 0.00000 0.12722 2.78184 A84 1.58541 0.00808 -0.04249 0.00000 -0.03585 1.54956 A85 1.57389 0.00598 -0.03271 0.00000 -0.02602 1.54787 A86 2.55430 0.24977 0.15759 0.00000 0.21228 2.76658 A87 1.63516 -0.00224 -0.05747 0.00000 -0.05245 1.58271 D1 2.24655 0.00224 -0.42996 0.00000 -0.42963 1.81693 D2 -2.11214 -0.00237 -0.31174 0.00000 -0.31085 -2.42299 D3 0.04288 -0.00161 -0.35529 0.00000 -0.35512 -0.31224 D4 2.10519 -0.00470 -0.31986 0.00000 -0.32126 1.78393 D5 1.96024 -0.00720 0.09041 0.00000 0.09043 2.05067 D6 -2.22655 -0.01030 0.08827 0.00000 0.08766 -2.13889 D7 -0.15157 0.00445 0.11408 0.00000 0.11424 -0.03733 D8 0.03463 -0.00355 -0.02336 0.00000 -0.02331 0.01132 D9 2.13103 -0.00664 -0.02549 0.00000 -0.02608 2.10495 D10 -2.07718 0.00810 0.00032 0.00000 0.00050 -2.07668 D11 -2.11727 -0.00335 0.01663 0.00000 0.01639 -2.10088 D12 -0.02087 -0.00644 0.01449 0.00000 0.01362 -0.00726 D13 2.05410 0.00830 0.04030 0.00000 0.04020 2.09430 D14 2.09540 -0.00103 -0.01441 0.00000 -0.01371 2.08169 D15 -2.09139 -0.00413 -0.01654 0.00000 -0.01649 -2.10787 D16 -0.01641 0.01062 0.00927 0.00000 0.01009 -0.00632 D17 -1.80545 0.01422 0.02575 0.00000 0.02548 -1.77998 D18 2.43723 -0.01330 -0.07298 0.00000 -0.07349 2.36374 D19 0.99186 0.01214 0.06963 0.00000 0.06944 1.06130 D20 -1.04864 -0.01538 -0.02910 0.00000 -0.02952 -1.07817 D21 2.72464 0.01138 0.05296 0.00000 0.05538 2.78002 D22 0.68414 -0.01614 -0.04576 0.00000 -0.04358 0.64055 D23 -0.54194 0.00452 -0.02645 0.00000 -0.02859 -0.57054 D24 -2.58245 -0.02300 -0.12518 0.00000 -0.12756 -2.71001 D25 -2.40664 0.01993 0.05819 0.00000 0.05902 -2.34762 D26 1.90731 -0.03428 -0.08772 0.00000 -0.08888 1.81843 D27 1.03034 0.02041 0.04740 0.00000 0.04906 1.07939 D28 -0.93890 -0.03380 -0.09852 0.00000 -0.09885 -1.03775 D29 -0.67985 0.02346 0.03634 0.00000 0.03577 -0.64408 D30 -2.64908 -0.03075 -0.10958 0.00000 -0.11214 -2.76122 D31 2.58747 0.03001 0.11977 0.00000 0.12268 2.71015 D32 0.61824 -0.02419 -0.02614 0.00000 -0.02523 0.59301 D33 -2.10560 0.02918 0.06168 0.00000 0.06130 -2.04431 D34 1.97089 -0.01572 0.02874 0.00000 0.02901 1.99990 D35 1.08670 0.03185 0.02304 0.00000 0.02150 1.10820 D36 -1.11999 -0.01305 -0.00990 0.00000 -0.01079 -1.13077 D37 2.69398 0.03252 0.09239 0.00000 0.09314 2.78713 D38 0.48729 -0.01238 0.05945 0.00000 0.06086 0.54815 D39 -0.56777 0.02613 0.00646 0.00000 0.00455 -0.56323 D40 -2.77447 -0.01876 -0.02647 0.00000 -0.02774 -2.80220 D41 3.05330 0.00334 0.01475 0.00000 0.01474 3.06804 D42 -1.07164 -0.00079 0.00243 0.00000 0.00243 -1.06921 D43 0.96648 -0.00139 0.00345 0.00000 0.00346 0.96994 D44 1.44256 0.00097 0.01756 0.00000 0.01636 1.45892 D45 -1.50295 0.00326 0.02761 0.00000 0.02807 -1.47489 D46 -0.30976 0.01435 -0.02249 0.00000 -0.01983 -0.32958 D47 3.02792 0.01665 -0.01244 0.00000 -0.00812 3.01980 D48 -3.04554 -0.01774 0.03157 0.00000 0.02706 -3.01848 D49 0.29214 -0.01545 0.04162 0.00000 0.03876 0.33090 D50 1.47645 -0.00002 -0.00660 0.00000 -0.00714 1.46931 D51 -1.38821 -0.00056 -0.03863 0.00000 -0.03692 -1.42513 D52 -3.05982 -0.00834 0.02411 0.00000 0.02001 -3.03980 D53 0.35871 -0.00888 -0.00792 0.00000 -0.00977 0.34894 D54 -0.31535 0.01684 -0.04097 0.00000 -0.03741 -0.35276 D55 3.10318 0.01630 -0.07301 0.00000 -0.06719 3.03599 D56 1.47520 -0.00234 -0.03245 0.00000 -0.03371 1.44149 D57 -1.51924 -0.00182 0.04638 0.00000 0.04681 -1.47243 D58 -0.29458 0.01002 -0.04730 0.00000 -0.04536 -0.33995 D59 2.99416 0.01054 0.03153 0.00000 0.03516 3.02932 D60 -3.03706 -0.01707 0.01310 0.00000 0.00774 -3.02932 D61 0.25168 -0.01655 0.09193 0.00000 0.08826 0.33995 D62 2.01274 0.01127 0.31400 0.00000 0.31345 2.32619 D63 -0.65267 -0.01424 0.03589 0.00000 0.03646 -0.61621 D64 -0.11401 0.01210 0.31138 0.00000 0.31079 0.19678 D65 -2.77942 -0.01341 0.03327 0.00000 0.03381 -2.74561 D66 -2.20881 0.01269 0.33041 0.00000 0.32987 -1.87894 D67 1.40897 -0.01282 0.05231 0.00000 0.05288 1.46185 D68 -1.18438 -0.00080 0.02787 0.00000 0.02882 -1.15556 D69 -0.07054 0.05062 0.18883 0.00000 0.19972 0.12918 D70 1.77999 -0.00046 0.02298 0.00000 0.02348 1.80348 D71 2.89383 0.05095 0.18394 0.00000 0.19439 3.08822 D72 1.17334 0.00228 -0.02469 0.00000 -0.02523 1.14811 D73 0.04697 -0.02554 -0.18048 0.00000 -0.19040 -0.14342 D74 -1.79176 0.00196 -0.01843 0.00000 -0.01868 -1.81043 D75 -2.91813 -0.02586 -0.17422 0.00000 -0.18384 -3.10197 D76 -3.03795 -0.01230 -0.08543 0.00000 -0.08590 -3.12385 D77 -0.35098 0.01568 0.18060 0.00000 0.18107 -0.16991 D78 -1.17029 0.00512 0.02584 0.00000 0.02926 -1.14103 D79 -0.08057 0.10697 0.18590 0.00000 0.20429 0.12372 D80 1.71820 0.01074 0.05723 0.00000 0.06036 1.77855 D81 2.80792 0.11260 0.21730 0.00000 0.23539 3.04331 D82 1.13764 0.00448 -0.00831 0.00000 -0.00972 1.12792 D83 -0.00641 -0.05507 -0.14205 0.00000 -0.15476 -0.16117 D84 -1.75712 -0.00089 -0.03503 0.00000 -0.03603 -1.79315 D85 -2.90117 -0.06043 -0.16877 0.00000 -0.18106 -3.08224 D86 -1.18516 -0.00601 0.04879 0.00000 0.04920 -1.13596 D87 -0.03898 0.03209 0.18739 0.00000 0.19880 0.15982 D88 1.82415 -0.00389 -0.02090 0.00000 -0.02039 1.80376 D89 2.97033 0.03421 0.11769 0.00000 0.12921 3.09954 D90 1.25623 -0.00419 -0.09157 0.00000 -0.09501 1.16123 D91 0.17203 -0.11155 -0.25956 0.00000 -0.27710 -0.10507 D92 -1.75035 -0.00664 -0.02546 0.00000 -0.02784 -1.77819 D93 -2.83455 -0.11400 -0.19345 0.00000 -0.20993 -3.04449 D94 -1.67978 0.00125 -0.00261 0.00000 -0.00345 -1.68322 D95 0.84269 0.02041 0.13708 0.00000 0.14042 0.98311 D96 0.29732 0.02437 -0.01261 0.00000 -0.00821 0.28912 D97 2.81979 0.04354 0.12708 0.00000 0.13566 2.95545 D98 1.67873 -0.00463 0.00447 0.00000 0.00453 1.68326 D99 -0.74429 -0.03711 -0.18705 0.00000 -0.19175 -0.93604 D100 -0.31604 -0.02395 0.02325 0.00000 0.01943 -0.29661 D101 -2.73907 -0.05643 -0.16826 0.00000 -0.17685 -2.91591 D102 -1.65908 -0.00264 -0.01490 0.00000 -0.01494 -1.67402 D103 0.78135 0.02968 0.14756 0.00000 0.15102 0.93237 D104 0.28119 0.02872 0.00779 0.00000 0.01201 0.29320 D105 2.72162 0.06104 0.17025 0.00000 0.17797 2.89959 D106 1.61398 -0.00151 0.05614 0.00000 0.05950 1.67348 D107 -0.81591 -0.05778 -0.11096 0.00000 -0.11206 -0.92798 D108 -0.29473 -0.02631 0.00530 0.00000 0.00316 -0.29157 D109 -2.72462 -0.08258 -0.16180 0.00000 -0.16840 -2.89302 D110 -1.67704 -0.00268 -0.02995 0.00000 -0.03485 -1.71189 D111 0.56780 0.06840 0.23770 0.00000 0.23916 0.80695 D112 0.45262 0.02013 -0.10486 0.00000 -0.10200 0.35062 D113 2.69746 0.09121 0.16279 0.00000 0.17200 2.86946 D114 1.74716 0.00325 -0.03596 0.00000 -0.03487 1.71228 D115 -0.63495 -0.01960 -0.22057 0.00000 -0.22483 -0.85979 D116 -0.39585 -0.02739 0.06029 0.00000 0.05326 -0.34258 D117 -2.77796 -0.05024 -0.12431 0.00000 -0.13670 -2.91465 D118 -0.38792 0.00327 -0.04157 0.00000 -0.04408 -0.43200 D119 2.28348 0.00401 0.05648 0.00000 0.05618 2.33966 D120 -2.08607 0.06055 -0.02588 0.00000 -0.04150 -2.12757 D121 0.58532 0.06129 0.07217 0.00000 0.05877 0.64409 D122 0.98887 -0.02852 -0.83087 0.00000 -0.82670 0.16216 D123 2.38863 0.01084 -0.80490 0.00000 -0.80096 1.58767 D124 0.41442 -0.00092 0.02523 0.00000 0.02728 0.44169 D125 -2.32713 -0.00009 -0.03664 0.00000 -0.03659 -2.36372 D126 2.14056 -0.03608 -0.00809 0.00000 0.00472 2.14528 D127 -0.60099 -0.03526 -0.06997 0.00000 -0.05915 -0.66014 D128 -0.89433 0.02107 0.78494 0.00000 0.78205 -0.11229 D129 -2.27748 -0.00133 0.74488 0.00000 0.74077 -1.53671 D130 -0.75775 -0.03913 -0.24506 0.00000 -0.24275 -1.00050 D131 1.87273 -0.03064 -0.16069 0.00000 -0.15874 1.71398 D132 0.64213 0.06834 0.29978 0.00000 0.29730 0.93943 D133 -1.91788 0.05833 0.17970 0.00000 0.18042 -1.73747 D134 -0.41295 0.00053 -0.01590 0.00000 -0.02006 -0.43300 D135 2.27394 0.01100 0.06181 0.00000 0.05964 2.33358 D136 -2.10533 0.10297 -0.01739 0.00000 -0.04053 -2.14587 D137 0.58155 0.11344 0.06032 0.00000 0.03917 0.62072 D138 1.16639 -0.04256 -0.84732 0.00000 -0.83945 0.32694 D139 2.56506 0.03859 -0.82979 0.00000 -0.82462 1.74045 D140 0.41605 0.00385 0.00427 0.00000 0.00588 0.42193 D141 -2.28408 -0.00324 -0.05255 0.00000 -0.05184 -2.33592 D142 2.11730 -0.05723 -0.00926 0.00000 0.00554 2.12284 D143 -0.58284 -0.06432 -0.06608 0.00000 -0.05217 -0.63501 D144 -0.95155 0.03373 0.80913 0.00000 0.80645 -0.14510 D145 -2.39727 -0.00408 0.80393 0.00000 0.80147 -1.59580 D146 -0.37599 -0.00961 -0.03971 0.00000 -0.04214 -0.41813 D147 2.29269 -0.00255 0.02218 0.00000 0.02018 2.31287 D148 -2.09563 0.03064 -0.00721 0.00000 -0.01971 -2.11535 D149 0.57305 0.03770 0.05468 0.00000 0.04260 0.61565 D150 0.89296 -0.02588 -0.79053 0.00000 -0.78886 0.10410 D151 2.31556 -0.00343 -0.74431 0.00000 -0.74085 1.57472 D152 0.31930 0.00565 0.09204 0.00000 0.09755 0.41685 D153 -2.24124 -0.01081 -0.05607 0.00000 -0.05346 -2.29470 D154 2.00530 -0.09174 0.08930 0.00000 0.11531 2.12060 D155 -0.55524 -0.10821 -0.05880 0.00000 -0.03570 -0.59094 D156 -1.21328 0.04242 0.88453 0.00000 0.87631 -0.33697 D157 -2.60389 -0.03675 0.84019 0.00000 0.83610 -1.76779 D158 -0.68085 -0.07011 -0.24964 0.00000 -0.25093 -0.93178 D159 1.89185 -0.05823 -0.15772 0.00000 -0.15982 1.73203 D160 0.67621 0.11572 0.24245 0.00000 0.24215 0.91835 D161 -1.90835 0.10523 0.15150 0.00000 0.15452 -1.75384 D162 -0.51976 -0.12160 -0.32925 0.00000 -0.32539 -0.84515 D163 1.88327 -0.10881 -0.14755 0.00000 -0.14982 1.73345 D164 0.64127 0.04481 0.27267 0.00000 0.27424 0.91552 D165 -1.83817 0.03368 0.14777 0.00000 0.14788 -1.69029 Item Value Threshold Converged? Maximum Force 0.249768 0.000450 NO RMS Force 0.042078 0.000300 NO Maximum Displacement 1.600003 0.001800 NO RMS Displacement 0.230511 0.001200 NO Predicted change in Energy=-3.473907D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.056005 0.115053 1.305854 2 16 0 0.802052 -0.658778 -1.450674 3 52 0 0.799228 0.031085 4.884379 4 6 0 -0.584311 0.415620 -2.137172 5 48 0 3.692504 -0.016653 5.418878 6 6 0 -0.787719 0.210169 -3.621257 7 48 0 -0.649243 2.563693 5.239960 8 8 0 -2.138424 0.056909 -3.888615 9 48 0 -0.687316 -2.469688 5.165423 10 8 0 0.079940 -0.016593 -4.466608 11 52 0 3.939834 0.049217 1.251370 12 52 0 -0.353350 2.630982 1.027042 13 1 0 -1.504707 0.201198 -1.588802 14 52 0 -0.454801 -2.512570 1.103305 15 1 0 -0.311745 1.461716 -1.949156 16 52 0 5.333357 2.288276 5.507738 17 1 0 -2.294496 -0.094596 -4.848264 18 52 0 5.280287 -2.361538 5.433456 19 48 0 4.599763 -2.427285 2.532877 20 48 0 4.673276 2.449311 2.615043 21 52 0 -3.465636 2.814523 5.021280 22 52 0 0.627273 5.092527 5.260496 23 52 0 0.521245 -5.044674 5.131961 24 52 0 -3.523514 -2.667891 4.970636 25 48 0 1.302568 4.483336 2.447635 26 48 0 -2.951961 2.096182 2.204394 27 48 0 -3.072776 -1.924144 2.173314 28 48 0 1.232032 -4.451505 2.346843 29 48 0 3.228380 4.094714 5.320251 30 48 0 3.150854 -4.129661 5.227732 31 52 0 4.029874 5.175199 2.320911 32 52 0 3.946879 -5.136444 2.112706 33 48 0 -3.972725 0.081394 4.791322 34 52 0 -4.967628 0.141915 1.837740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.874327 0.000000 3 Te 3.588707 6.372504 0.000000 4 C 3.825625 1.883511 7.166884 0.000000 5 Cd 4.887273 7.480493 2.942620 8.693210 0.000000 6 C 5.261634 2.827344 8.654265 1.511983 10.091971 7 Cd 4.937702 7.566714 2.939152 7.683783 5.053807 8 O 6.098382 3.886150 9.251804 2.368859 10.983376 9 Cd 4.961484 7.019284 2.922784 7.852612 5.026374 10 O 5.855882 3.166971 9.378731 2.460550 10.524896 11 Te 2.885095 4.200949 4.802341 5.664305 4.175360 12 Te 2.897226 4.277447 4.792384 3.869551 6.532008 13 H 3.865709 2.465720 6.873072 1.092619 8.727315 14 Te 3.037756 3.396915 4.726446 4.369412 6.484898 15 H 3.778801 2.446533 7.069523 1.097250 8.515134 16 Te 6.377653 8.811205 5.103118 9.847349 2.830723 17 H 7.010205 4.631471 10.213288 3.245777 11.885472 18 Te 6.404308 8.387206 5.109406 9.970984 2.831918 19 Cd 4.530705 5.780908 5.100706 7.534327 3.868238 20 Cd 4.499709 6.416903 5.099603 7.373037 3.860620 21 Te 6.444903 8.494892 5.094638 8.080855 7.707958 22 Te 6.371675 8.840128 5.078309 8.835547 5.960238 23 Te 6.445762 7.914924 5.089391 9.158459 5.951487 24 Te 6.492103 7.998767 5.096863 8.286609 7.700707 25 Cd 4.521764 6.472146 5.100354 6.413040 5.898303 26 Cd 4.560267 5.919624 5.051570 5.222955 7.677622 27 Cd 4.685898 5.454240 5.115194 5.499749 7.742171 28 Cd 4.687013 5.384310 5.169140 6.862536 5.929522 29 Cd 6.055765 8.621379 4.754350 9.147978 4.138656 30 Cd 6.147123 7.884479 4.791643 9.426179 4.152921 31 Te 5.956451 7.660220 6.593205 7.988666 6.055291 32 Te 6.048668 6.529709 6.655316 8.331780 6.099814 33 Cd 6.118639 7.893596 4.773125 7.719915 7.691500 34 Te 6.047130 6.689095 6.523106 5.923539 9.372703 6 7 8 9 10 6 C 0.000000 7 Cd 9.169483 0.000000 8 O 1.385414 9.582928 0.000000 9 Cd 9.186809 5.034078 9.511309 0.000000 10 O 1.232425 10.070107 2.293603 9.969071 0.000000 11 Te 6.791035 6.579595 7.960196 6.563170 6.899158 12 Te 5.258868 4.223832 5.828896 6.576821 6.113721 13 H 2.155232 7.276345 2.389886 7.308989 3.292462 14 Te 5.463115 6.551196 5.861405 4.068993 6.126971 15 H 2.142158 7.280910 3.011932 8.137212 2.945569 16 Te 11.185912 5.994920 12.210567 7.681400 11.506449 17 H 1.966928 10.561516 0.983991 10.416238 2.406177 18 Te 11.199205 7.710686 12.156774 5.974598 11.426007 19 Cd 8.593863 7.732414 9.633791 5.906377 8.673697 20 Cd 8.586481 5.935697 9.717016 7.709535 8.793702 21 Te 9.415272 2.835984 9.420836 5.971829 10.516955 22 Te 10.233531 2.832828 10.803368 7.676215 11.000874 23 Te 10.292988 7.698634 10.699102 2.844695 10.844763 24 Te 9.465117 5.975236 9.371731 2.849780 10.443938 25 Cd 7.711077 3.910457 8.460599 7.725966 8.339720 26 Cd 6.494552 3.838716 6.476514 5.894360 7.626172 27 Cd 6.584362 5.951346 6.445507 3.865328 7.593874 28 Cd 7.837654 7.818077 8.400399 3.944094 8.210900 29 Cd 10.543685 4.169704 11.397791 7.645130 11.072403 30 Cd 10.613722 7.696875 11.340706 4.182217 10.969415 31 Te 9.119763 6.102045 10.139181 9.422708 9.414196 32 Te 9.158658 9.497167 10.000884 6.156819 9.189857 33 Cd 8.996240 4.172363 8.871672 4.176348 10.106580 34 Te 6.875824 6.007375 6.387704 6.017891 8.077615 11 12 13 14 15 11 Te 0.000000 12 Te 5.014705 0.000000 13 H 6.142695 3.751282 0.000000 14 Te 5.088957 5.145118 3.964124 0.000000 15 H 5.505856 3.197917 1.772546 5.013275 0.000000 16 Te 5.007190 7.247946 10.073524 8.714925 9.389124 17 H 8.723135 6.761364 3.366801 6.682233 3.841644 18 Te 5.009830 8.722363 10.095339 7.187785 10.019534 19 Cd 2.865454 7.237882 7.820595 5.253528 7.702977 20 Cd 2.856220 5.274630 7.803448 7.294024 6.830644 21 Te 8.757861 5.066947 7.373459 7.265919 7.769434 22 Te 7.244386 4.994292 8.682357 8.734450 8.126724 23 Te 7.259026 8.748199 8.763122 4.857396 9.652420 24 Te 8.770244 7.326659 7.438648 4.939370 8.674827 25 Cd 5.296002 2.862056 6.519994 7.337456 5.573865 26 Cd 7.252252 2.902576 4.480385 5.356193 4.962385 27 Cd 7.343080 5.427559 4.596676 2.888764 6.006837 28 Cd 5.365515 7.376783 6.680321 2.855041 7.470277 29 Cd 5.781695 5.779528 9.235615 8.660522 8.503496 30 Cd 5.822110 8.696640 9.321788 5.711973 9.734517 31 Te 5.237148 5.230658 8.405839 8.983132 7.132537 32 Te 5.256712 8.944470 8.480057 5.222872 8.841398 33 Cd 8.668384 5.811203 6.841889 5.718908 7.793722 34 Te 8.927222 5.305115 4.872015 5.286898 6.144892 16 17 18 19 20 16 Te 0.000000 17 H 13.080863 0.000000 18 Te 4.650710 12.970355 0.000000 19 Cd 5.623564 10.365977 2.980066 0.000000 20 Cd 2.971418 10.522464 5.608581 4.877842 0.000000 21 Te 8.828129 10.355793 10.171169 9.935762 8.495014 22 Te 5.483811 11.731582 8.788831 8.931302 5.509552 23 Te 8.778940 11.490716 5.471618 5.499116 8.929393 24 Te 10.163475 10.224633 8.821279 8.484585 9.945951 25 Cd 5.516319 9.334156 8.461069 7.657378 3.940426 26 Cd 8.921630 7.414294 9.902930 8.808983 7.644448 27 Cd 9.976269 7.297638 8.977389 7.697420 8.906377 28 Cd 8.499221 9.120779 5.503045 3.933660 7.715915 29 Cd 2.780162 12.306550 6.775421 7.224030 3.480406 30 Cd 6.784661 12.143281 2.775439 3.501380 7.240634 31 Te 4.493246 10.916293 8.249478 7.626760 2.816194 32 Te 8.281003 10.622151 4.528295 2.818216 7.636993 33 Cd 9.590972 9.786166 9.591584 9.213120 9.224780 34 Te 11.143879 7.204459 11.145233 9.930708 9.943607 21 22 23 24 25 21 Te 0.000000 22 Te 4.690249 0.000000 23 Te 8.813311 10.138570 0.000000 24 Te 5.482954 8.805517 4.694166 0.000000 25 Cd 5.669599 2.956235 9.929706 8.988695 0.000000 26 Cd 2.952071 5.579315 8.463193 5.538516 4.884535 27 Cd 5.542583 8.512035 5.604310 2.929392 7.763677 28 Cd 9.056261 9.997182 2.934953 5.716710 8.935688 29 Cd 6.821886 2.786567 9.533753 9.562589 3.480187 30 Cd 9.593866 9.561291 2.785906 6.837402 9.237360 31 Te 8.309480 4.497298 11.165048 11.206639 2.816546 32 Te 11.252692 11.205365 4.567198 8.370680 9.982220 33 Cd 2.789268 6.818472 6.825568 2.791507 7.259385 34 Te 4.419699 8.217465 8.238952 4.449215 7.650834 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.022261 0.000000 28 Cd 7.771634 4.994901 0.000000 29 Cd 7.204117 9.264687 9.266305 0.000000 30 Cd 9.227462 7.275119 3.476347 8.225260 0.000000 31 Te 7.631509 10.043410 10.025069 3.287230 9.787885 32 Te 9.995663 7.719981 2.809690 9.798921 3.369074 33 Cd 3.434170 3.418488 7.322031 8.260896 8.286665 34 Te 2.831344 2.823415 7.732688 9.743051 9.779988 31 32 33 34 31 Te 0.000000 32 Te 10.314078 0.000000 33 Cd 9.802620 9.854996 0.000000 34 Te 10.320971 10.363644 3.117233 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.029582 0.041399 2.044340 2 16 0 0.575037 -0.798452 4.738571 3 52 0 -0.119717 0.032201 -1.541249 4 6 0 2.052968 0.233199 5.285410 5 48 0 -3.055102 0.052702 -1.746442 6 6 0 2.417492 -0.009186 6.732636 7 48 0 1.334550 2.543433 -2.007547 8 8 0 3.786026 -0.194623 6.842640 9 48 0 1.270778 -2.490147 -2.038188 10 8 0 1.645688 -0.237797 7.665870 11 52 0 -2.830559 0.030503 2.422816 12 52 0 1.515990 2.522587 2.212335 13 1 0 2.900930 0.013176 4.632442 14 52 0 1.495808 -2.618990 2.022535 15 1 0 1.783905 1.288331 5.150277 16 52 0 -4.644780 2.390536 -1.603447 17 1 0 4.045711 -0.370481 7.775312 18 52 0 -4.685301 -2.259931 -1.628385 19 48 0 -3.684408 -2.403519 1.174897 20 48 0 -3.660129 2.474204 1.198834 21 52 0 4.162470 2.734468 -2.103357 22 52 0 0.119387 5.096461 -1.833358 23 52 0 0.017681 -5.041231 -1.919822 24 52 0 4.105874 -2.747801 -2.168925 25 48 0 -0.248350 4.438008 1.025057 26 48 0 3.953356 1.963678 0.738628 27 48 0 3.989028 -2.057933 0.675678 28 48 0 -0.362164 -4.496540 0.939020 29 48 0 -2.493109 4.151039 -1.618881 30 48 0 -2.585387 -4.073306 -1.699756 31 52 0 -2.928317 5.179824 1.472733 32 52 0 -3.047755 -5.133560 1.464535 33 48 0 4.632368 -0.012457 -1.986690 34 52 0 5.954290 -0.037132 0.836261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0116591 0.0115690 0.0081583 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3305.2712071573 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. Warning! Te atom 22 may be hypervalent but has no d functions. Warning! Te atom 23 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12144 LenP2D= 29913. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -969.099817907 A.U. after 21 cycles Convg = 0.6527D-08 -V/T = 2.2243 = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12144 LenP2D= 29913. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.001044521 -0.002222047 0.000189214 2 16 0.001620114 -0.002040081 0.000436110 3 52 0.000323147 0.000314507 0.001510523 4 6 0.001655476 0.010347701 0.000393574 5 48 -0.004729862 0.000265418 0.001589669 6 6 -0.001824507 -0.028358480 0.010361746 7 48 0.001994420 -0.003514800 0.001957619 8 8 -0.005941242 0.008393064 -0.003799606 9 48 0.001279013 0.003113268 0.001378573 10 8 0.004735631 0.010668121 -0.007510476 11 52 0.004816101 -0.000896277 -0.003527870 12 52 -0.005988467 0.003404383 -0.001672657 13 1 -0.000068213 0.000446126 -0.001968675 14 52 -0.003708622 0.002795953 -0.004436631 15 1 -0.000441912 -0.000689225 0.001341397 16 52 0.004365599 -0.001129403 0.004814282 17 1 -0.000272094 -0.001033893 -0.000911227 18 52 0.004296141 0.000275689 0.004233107 19 48 0.001822335 0.002402564 -0.001739486 20 48 0.001980522 -0.002013914 -0.001543388 21 52 -0.000492230 0.005055324 0.004777732 22 52 -0.003420323 0.003521561 0.004828981 23 52 -0.003554753 -0.003887946 0.005397374 24 52 -0.000091020 -0.005720739 0.005704410 25 48 -0.002083097 0.000468024 -0.001984496 26 48 0.004446337 0.003767013 -0.003094789 27 48 0.002010381 -0.003033227 -0.003709683 28 48 -0.000014395 -0.002127116 -0.003016696 29 48 0.004289804 0.007550357 -0.003990677 30 48 0.004323484 -0.006776734 -0.004523132 31 52 0.000087040 0.000865362 0.000994588 32 52 -0.000733997 -0.000419713 0.002191968 33 48 -0.008301826 0.000623987 -0.001464765 34 52 -0.001334462 -0.000414826 -0.003206614 ------------------------------------------------------------------- Cartesian Forces: Max 0.028358480 RMS 0.004674425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007427418 RMS 0.002239223 Search for a local minimum. Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 ITU= 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00278 0.00307 0.00510 0.00548 Eigenvalues --- 0.00638 0.00669 0.01268 0.01340 0.01392 Eigenvalues --- 0.01436 0.01600 0.01951 0.02120 0.02182 Eigenvalues --- 0.02291 0.02376 0.02576 0.02755 0.03074 Eigenvalues --- 0.03182 0.03317 0.03446 0.04597 0.04852 Eigenvalues --- 0.05173 0.05314 0.05644 0.05692 0.05868 Eigenvalues --- 0.06114 0.06280 0.06521 0.06604 0.06647 Eigenvalues --- 0.06684 0.06770 0.06921 0.06988 0.07059 Eigenvalues --- 0.07085 0.07157 0.07241 0.07367 0.07447 Eigenvalues --- 0.07468 0.07615 0.07657 0.07798 0.07898 Eigenvalues --- 0.07908 0.07947 0.08023 0.08183 0.08240 Eigenvalues --- 0.08356 0.08401 0.08462 0.08579 0.08667 Eigenvalues --- 0.08896 0.09125 0.09794 0.09901 0.10497 Eigenvalues --- 0.10682 0.11266 0.11455 0.11828 0.12021 Eigenvalues --- 0.12315 0.12457 0.13725 0.13856 0.14006 Eigenvalues --- 0.14411 0.14585 0.15120 0.16337 0.16432 Eigenvalues --- 0.16960 0.17075 0.17826 0.18725 0.18740 Eigenvalues --- 0.19498 0.22344 0.24886 0.26289 0.28878 Eigenvalues --- 0.33048 0.37286 0.38277 0.45011 0.56690 Eigenvalues --- 0.89803 RFO step: Lambda=-7.45434288D-03 EMin= 2.18898512D-03 Quartic linear search produced a step of -0.10295. Iteration 1 RMS(Cart)= 0.06614447 RMS(Int)= 0.00184302 Iteration 2 RMS(Cart)= 0.00331507 RMS(Int)= 0.00038370 Iteration 3 RMS(Cart)= 0.00000797 RMS(Int)= 0.00038369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.43169 0.00225 0.00890 -0.02601 -0.01712 5.41457 R2 6.78167 0.00392 -0.01261 0.01233 -0.00017 6.78150 R3 5.45204 0.00486 0.00976 0.02272 0.03268 5.48472 R4 5.47496 0.00579 0.01210 0.02058 0.03256 5.50753 R5 5.74053 0.00060 0.00291 -0.00366 -0.00080 5.73973 R6 3.55932 0.00222 0.00020 -0.00213 -0.00193 3.55739 R7 5.56075 0.00044 -0.00140 0.00053 -0.00131 5.55944 R8 5.55419 0.00027 0.00064 -0.00352 -0.00323 5.55096 R9 5.52326 0.00093 0.00056 0.00131 0.00159 5.52485 R10 2.85723 0.00367 0.00108 -0.00458 -0.00350 2.85373 R11 2.06475 -0.00102 -0.00001 -0.00172 -0.00172 2.06303 R12 2.07350 -0.00054 0.00003 -0.00349 -0.00346 2.07004 R13 5.34929 0.00460 0.00547 0.00902 0.01448 5.36377 R14 5.35155 0.00493 0.00573 0.01123 0.01693 5.36848 R15 2.61805 0.00615 0.00089 0.00319 0.00408 2.62213 R16 2.32894 0.00652 0.00044 0.00018 0.00063 2.32957 R17 5.35923 0.00386 0.00462 0.00728 0.01183 5.37106 R18 5.35327 0.00443 0.00512 0.00993 0.01497 5.36824 R19 1.85947 0.00109 0.00027 -0.00227 -0.00201 1.85747 R20 5.37569 0.00452 0.00474 0.01153 0.01624 5.39193 R21 5.38530 0.00357 0.00298 0.00821 0.01116 5.39647 R22 5.41492 0.00056 0.00093 0.00125 0.00213 5.41705 R23 5.39747 0.00160 0.00271 0.00564 0.00837 5.40585 R24 5.40850 0.00158 0.00346 0.00125 0.00467 5.41318 R25 5.48507 -0.00253 -0.00448 -0.00503 -0.00946 5.47562 R26 5.45897 -0.00075 -0.00019 -0.00227 -0.00236 5.45662 R27 5.39525 0.00320 0.00830 0.00254 0.01083 5.40608 R28 5.61517 0.00301 0.01703 -0.02337 -0.00631 5.60885 R29 5.25374 0.00490 -0.00179 0.03038 0.02900 5.28274 R30 5.63151 0.00203 0.01581 -0.02842 -0.01264 5.61887 R31 5.24482 0.00463 -0.00180 0.02870 0.02724 5.27206 R32 5.32566 0.00198 -0.00263 0.01984 0.01704 5.34269 R33 5.32184 0.00240 -0.00293 0.02470 0.02165 5.34349 R34 5.57861 0.00478 0.01805 -0.00539 0.01267 5.59128 R35 5.27095 0.00541 -0.00184 0.02289 0.02142 5.29237 R36 5.58647 0.00323 0.01644 -0.02264 -0.00642 5.58005 R37 5.26585 0.00454 -0.00165 0.02672 0.02548 5.29132 R38 5.54626 0.00353 0.01602 -0.01865 -0.00281 5.54345 R39 5.26460 0.00478 -0.00132 0.02845 0.02746 5.29205 R40 5.53575 0.00588 0.01855 0.00246 0.02103 5.55678 R41 5.27518 0.00592 -0.00143 0.02489 0.02384 5.29902 R42 5.32250 0.00227 -0.00346 0.02504 0.02137 5.34387 R43 5.35046 0.00324 -0.00388 0.03895 0.03501 5.38547 R44 5.33548 0.00244 -0.00419 0.03510 0.03090 5.36638 R45 5.30955 0.00115 -0.00348 0.01747 0.01383 5.32338 A1 2.80436 -0.00200 0.00170 -0.00188 -0.00051 2.80385 A2 1.63490 0.00068 -0.00029 -0.01351 -0.01369 1.62121 A3 1.66948 0.00177 -0.00069 0.01411 0.01336 1.68284 A4 1.22307 -0.00282 -0.00238 0.00056 -0.00173 1.22134 A5 1.66073 -0.00003 0.00140 -0.00249 -0.00111 1.65963 A6 1.65236 -0.00047 -0.00142 0.00233 0.00087 1.65323 A7 1.58146 0.00083 0.00407 -0.00183 0.00220 1.58366 A8 2.09929 0.00003 -0.00231 0.00215 -0.00013 2.09917 A9 2.06704 0.00025 -0.00018 -0.00059 -0.00060 2.06644 A10 2.09763 -0.00034 0.00158 -0.00117 0.00031 2.09794 A11 1.83486 0.00724 0.00271 0.04974 0.05245 1.88730 A12 1.68218 0.00059 0.00102 0.00749 0.00859 1.69077 A13 1.70695 0.00075 0.00200 0.00431 0.00633 1.71329 A14 1.72369 -0.00019 0.00088 0.00200 0.00291 1.72660 A15 2.06753 -0.00048 -0.00071 -0.00304 -0.00386 2.06367 A16 2.05865 -0.00031 -0.00175 -0.00054 -0.00238 2.05627 A17 2.06574 0.00026 0.00062 -0.00261 -0.00195 2.06379 A18 1.95980 -0.00039 0.00032 -0.00331 -0.00299 1.95681 A19 1.90198 0.00106 0.00052 -0.00203 -0.00152 1.90046 A20 1.87395 -0.00016 0.00056 0.00314 0.00370 1.87766 A21 1.93118 -0.00233 -0.00102 -0.00010 -0.00112 1.93006 A22 1.90832 0.00220 0.00008 0.00022 0.00030 1.90862 A23 1.88636 -0.00031 -0.00044 0.00238 0.00194 1.88830 A24 2.16812 0.00020 -0.00009 0.00006 -0.00007 2.16805 A25 2.17201 -0.00002 0.00064 -0.00179 -0.00120 2.17081 A26 1.92736 -0.00029 -0.00061 -0.00049 -0.00108 1.92628 A27 1.91305 0.00362 0.00146 0.00037 0.00193 1.91498 A28 2.21875 0.00039 0.00075 0.00213 0.00299 2.22174 A29 2.13372 -0.00202 -0.00047 0.00239 0.00203 2.13575 A30 2.16072 -0.00006 -0.00128 0.00113 -0.00010 2.16062 A31 2.15079 0.00044 0.00054 0.00127 0.00180 2.15258 A32 1.94884 -0.00048 0.00109 -0.00491 -0.00389 1.94495 A33 1.93893 0.00033 -0.00066 0.00121 0.00055 1.93948 A34 2.16190 0.00048 0.00079 0.00032 0.00114 2.16304 A35 2.16412 -0.00003 -0.00126 0.00015 -0.00097 2.16315 A36 1.93806 -0.00052 -0.00034 -0.00026 -0.00071 1.93735 A37 1.81469 -0.00003 -0.00273 0.00555 0.00281 1.81750 A38 1.80132 0.00004 -0.00212 0.00457 0.00250 1.80382 A39 2.04157 -0.00141 0.00704 -0.02119 -0.01423 2.02734 A40 1.80577 -0.00008 0.00015 0.00064 0.00086 1.80663 A41 1.80953 0.00064 -0.00270 0.00383 0.00134 1.81087 A42 2.02184 -0.00085 0.00846 -0.01889 -0.01059 2.01125 A43 1.82330 0.00066 -0.00555 0.01151 0.00608 1.82938 A44 1.83854 -0.00040 -0.00285 0.00822 0.00536 1.84390 A45 2.10883 -0.00102 0.00548 -0.01752 -0.01207 2.09676 A46 1.45534 -0.00059 0.00033 0.00034 0.00081 1.45615 A47 1.65898 0.00346 -0.00099 0.02355 0.02328 1.68226 A48 1.29838 0.00078 0.00809 -0.00641 0.00154 1.29992 A49 1.45577 -0.00036 0.00083 0.00121 0.00216 1.45792 A50 1.66789 0.00337 -0.00171 0.02410 0.02303 1.69092 A51 1.30632 0.00047 0.00770 -0.00887 -0.00158 1.30473 A52 2.05875 0.00154 -0.00440 0.01490 0.01047 2.06922 A53 2.36141 -0.00072 -0.00366 -0.00323 -0.00653 2.35488 A54 1.79182 -0.00121 0.00972 -0.01992 -0.01058 1.78124 A55 2.06723 0.00146 -0.00454 0.01517 0.01055 2.07778 A56 2.35297 -0.00083 -0.00311 -0.00715 -0.00970 2.34328 A57 1.77714 -0.00110 0.01031 -0.01825 -0.00836 1.76879 A58 1.44975 -0.00006 0.00008 0.00305 0.00321 1.45296 A59 1.67120 0.00288 -0.00063 0.02029 0.02084 1.69204 A60 1.28130 0.00020 0.00758 -0.00054 0.00829 1.28959 A61 1.48276 -0.00093 -0.00084 -0.00078 -0.00152 1.48124 A62 1.67210 0.00331 -0.00151 0.02281 0.02188 1.69398 A63 1.30092 0.00041 0.00649 -0.00702 -0.00052 1.30040 A64 1.50185 -0.00070 0.00122 -0.00427 -0.00290 1.49895 A65 1.67428 0.00292 -0.00197 0.02260 0.02117 1.69545 A66 1.30534 0.00040 0.00659 -0.00869 -0.00234 1.30300 A67 1.46508 0.00018 0.00174 -0.00062 0.00117 1.46625 A68 1.66699 0.00280 -0.00073 0.02093 0.02153 1.68852 A69 1.28009 0.00041 0.00795 -0.00158 0.00763 1.28772 A70 2.06404 0.00139 -0.00464 0.01615 0.01149 2.07554 A71 2.34185 -0.00077 -0.00571 -0.00392 -0.00898 2.33287 A72 1.78583 -0.00090 0.01239 -0.01899 -0.00720 1.77863 A73 2.09208 0.00083 -0.00537 0.01043 0.00494 2.09703 A74 2.36315 -0.00282 -0.00318 -0.01313 -0.01584 2.34731 A75 1.73924 0.00146 0.01075 -0.00298 0.00754 1.74677 A76 2.02799 0.00051 -0.00381 0.00770 0.00379 2.03178 A77 2.36491 -0.00230 -0.00162 -0.01530 -0.01611 2.34880 A78 1.76809 0.00098 0.01009 -0.00412 0.00576 1.77385 A79 1.99050 0.00131 -0.00258 0.01349 0.01078 2.00128 A80 2.34639 0.00000 -0.00601 -0.00055 -0.00592 2.34048 A81 1.83777 -0.00175 0.01126 -0.02489 -0.01418 1.82359 A82 2.79596 -0.00743 0.00132 -0.05455 -0.05121 2.74476 A83 2.78184 -0.00674 0.00129 -0.05167 -0.04859 2.73326 A84 1.54956 0.00169 -0.00316 0.01963 0.01685 1.56640 A85 1.54787 0.00140 -0.00260 0.01887 0.01667 1.56455 A86 2.76658 -0.00647 0.00357 -0.04903 -0.04305 2.72352 A87 1.58271 0.00209 -0.00387 0.01312 0.00934 1.59204 D1 1.81693 -0.00055 -0.02514 -0.00489 -0.03002 1.78690 D2 -2.42299 -0.00153 -0.01829 -0.05993 -0.07814 -2.50113 D3 -0.31224 -0.00116 -0.02076 -0.05794 -0.07868 -0.39092 D4 1.78393 -0.00190 -0.01853 -0.06434 -0.08299 1.70095 D5 2.05067 -0.00095 0.00528 -0.05450 -0.04920 2.00147 D6 -2.13889 -0.00115 0.00522 -0.05507 -0.04986 -2.18875 D7 -0.03733 -0.00073 0.00664 -0.05617 -0.04949 -0.08683 D8 0.01132 -0.00005 -0.00137 0.00234 0.00097 0.01229 D9 2.10495 -0.00026 -0.00143 0.00178 0.00031 2.10526 D10 -2.07668 0.00016 0.00000 0.00067 0.00068 -2.07600 D11 -2.10088 0.00000 0.00099 0.00018 0.00113 -2.09975 D12 -0.00726 -0.00021 0.00094 -0.00039 0.00047 -0.00678 D13 2.09430 0.00021 0.00236 -0.00149 0.00084 2.09514 D14 2.08169 0.00028 -0.00091 0.00140 0.00054 2.08223 D15 -2.10787 0.00008 -0.00097 0.00083 -0.00012 -2.10799 D16 -0.00632 0.00050 0.00046 -0.00027 0.00025 -0.00607 D17 -1.77998 0.00126 0.00153 -0.00081 0.00062 -1.77935 D18 2.36374 0.00283 -0.00421 0.01845 0.01422 2.37795 D19 1.06130 -0.00066 0.00409 -0.01111 -0.00707 1.05423 D20 -1.07817 0.00091 -0.00166 0.00815 0.00652 -1.07165 D21 2.78002 -0.00122 0.00284 -0.00950 -0.00674 2.77328 D22 0.64055 0.00035 -0.00290 0.00976 0.00685 0.64741 D23 -0.57054 -0.00163 -0.00132 -0.00758 -0.00890 -0.57944 D24 -2.71001 -0.00006 -0.00706 0.01167 0.00469 -2.70532 D25 -2.34762 -0.00219 0.00331 -0.00366 -0.00027 -2.34789 D26 1.81843 -0.00148 -0.00500 0.01548 0.01059 1.82902 D27 1.07939 -0.00064 0.00260 -0.01175 -0.00909 1.07030 D28 -1.03775 0.00007 -0.00572 0.00739 0.00177 -1.03598 D29 -0.64408 -0.00033 0.00218 -0.01061 -0.00830 -0.65238 D30 -2.76122 0.00038 -0.00613 0.00853 0.00256 -2.75866 D31 2.71015 0.00001 0.00670 -0.01264 -0.00598 2.70417 D32 0.59301 0.00072 -0.00162 0.00650 0.00488 0.59789 D33 -2.04431 -0.00090 0.00364 -0.02177 -0.01829 -2.06259 D34 1.99990 0.00014 0.00165 -0.01209 -0.01045 1.98946 D35 1.10820 -0.00039 0.00150 -0.00205 -0.00075 1.10745 D36 -1.13077 0.00065 -0.00049 0.00763 0.00709 -1.12368 D37 2.78713 0.00005 0.00532 -0.00592 -0.00085 2.78627 D38 0.54815 0.00109 0.00333 0.00376 0.00699 0.55514 D39 -0.56323 -0.00031 0.00057 -0.00360 -0.00307 -0.56629 D40 -2.80220 0.00073 -0.00142 0.00609 0.00477 -2.79743 D41 3.06804 0.00181 0.00086 0.00763 0.00848 3.07653 D42 -1.06921 -0.00067 0.00014 0.00383 0.00397 -1.06524 D43 0.96994 -0.00057 0.00020 0.00728 0.00749 0.97743 D44 1.45892 -0.00014 0.00115 -0.00774 -0.00660 1.45232 D45 -1.47489 0.00063 0.00156 0.00681 0.00835 -1.46654 D46 -0.32958 -0.00124 -0.00159 -0.01637 -0.01801 -0.34759 D47 3.01980 -0.00047 -0.00117 -0.00182 -0.00306 3.01674 D48 -3.01848 -0.00010 0.00231 -0.00127 0.00110 -3.01738 D49 0.33090 0.00067 0.00272 0.01328 0.01605 0.34695 D50 1.46931 -0.00058 -0.00033 -0.00763 -0.00786 1.46145 D51 -1.42513 0.00002 -0.00243 0.00643 0.00409 -1.42105 D52 -3.03980 0.00042 0.00183 0.00283 0.00484 -3.03496 D53 0.34894 0.00102 -0.00027 0.01689 0.01679 0.36573 D54 -0.35276 -0.00087 -0.00276 -0.01180 -0.01446 -0.36722 D55 3.03599 -0.00028 -0.00486 0.00226 -0.00252 3.03347 D56 1.44149 -0.00021 -0.00176 0.00108 -0.00077 1.44072 D57 -1.47243 0.00024 0.00266 -0.00011 0.00246 -1.46997 D58 -0.33995 -0.00070 -0.00296 -0.00864 -0.01179 -0.35174 D59 3.02932 -0.00025 0.00147 -0.00983 -0.00856 3.02075 D60 -3.02932 0.00063 0.00132 0.00656 0.00782 -3.02150 D61 0.33995 0.00108 0.00574 0.00538 0.01105 0.35099 D62 2.32619 0.00463 0.01839 -0.02043 -0.00205 2.32414 D63 -0.61621 -0.00631 0.00204 -0.04792 -0.04586 -0.66207 D64 0.19678 0.00521 0.01824 -0.01543 0.00279 0.19957 D65 -2.74561 -0.00573 0.00189 -0.04292 -0.04102 -2.78664 D66 -1.87894 0.00565 0.01935 -0.01844 0.00090 -1.87804 D67 1.46185 -0.00529 0.00300 -0.04593 -0.04292 1.41893 D68 -1.15556 -0.00026 0.00153 -0.00057 0.00083 -1.15472 D69 0.12918 -0.00005 0.00991 -0.01049 -0.00098 0.12820 D70 1.80348 -0.00092 0.00129 -0.01350 -0.01233 1.79114 D71 3.08822 -0.00071 0.00967 -0.02342 -0.01415 3.07407 D72 1.14811 0.00016 -0.00139 -0.00198 -0.00323 1.14489 D73 -0.14342 0.00023 -0.00952 0.01043 0.00154 -0.14189 D74 -1.81043 0.00079 -0.00105 0.01076 0.00982 -1.80061 D75 -3.10197 0.00086 -0.00918 0.02317 0.01459 -3.08738 D76 -3.12385 -0.00454 -0.00494 -0.01387 -0.01884 3.14050 D77 -0.16991 0.00605 0.01050 0.01201 0.02254 -0.14737 D78 -1.14103 -0.00047 0.00116 -0.00084 0.00039 -1.14065 D79 0.12372 -0.00073 0.00896 -0.00419 0.00598 0.12971 D80 1.77855 -0.00089 0.00302 -0.01278 -0.00965 1.76890 D81 3.04331 -0.00116 0.01083 -0.01613 -0.00405 3.03926 D82 1.12792 0.00023 -0.00034 -0.00069 -0.00094 1.12698 D83 -0.16117 0.00034 -0.00699 0.00928 0.00255 -0.15862 D84 -1.79315 0.00072 -0.00194 0.01119 0.00932 -1.78383 D85 -3.08224 0.00083 -0.00859 0.02116 0.01281 -3.06942 D86 -1.13596 -0.00028 0.00281 -0.00577 -0.00310 -1.13906 D87 0.15982 -0.00026 0.00977 -0.01739 -0.00811 0.15171 D88 1.80376 -0.00064 -0.00127 -0.00468 -0.00603 1.79774 D89 3.09954 -0.00062 0.00569 -0.01630 -0.01104 3.08850 D90 1.16123 0.00051 -0.00499 0.00913 0.00409 1.16531 D91 -0.10507 0.00047 -0.01335 0.01378 -0.00074 -0.10581 D92 -1.77819 0.00080 -0.00124 0.00802 0.00673 -1.77146 D93 -3.04449 0.00076 -0.00960 0.01266 0.00190 -3.04258 D94 -1.68322 0.00082 -0.00007 0.01015 0.01031 -1.67291 D95 0.98311 -0.00058 0.00766 -0.02005 -0.01204 0.97108 D96 0.28912 0.00017 -0.00119 0.00909 0.00830 0.29742 D97 2.95545 -0.00123 0.00654 -0.02111 -0.01404 2.94141 D98 1.68326 -0.00083 0.00025 -0.01161 -0.01165 1.67162 D99 -0.93604 0.00067 -0.01044 0.02143 0.01051 -0.92553 D100 -0.29661 -0.00015 0.00175 -0.01129 -0.00994 -0.30655 D101 -2.91591 0.00135 -0.00894 0.02176 0.01221 -2.90370 D102 -1.67402 0.00025 -0.00087 0.01013 0.00947 -1.66455 D103 0.93237 -0.00063 0.00826 -0.01261 -0.00412 0.92825 D104 0.29320 0.00057 0.00002 0.00641 0.00674 0.29994 D105 2.89959 -0.00031 0.00915 -0.01633 -0.00684 2.89274 D106 1.67348 -0.00124 0.00293 -0.01481 -0.01180 1.66167 D107 -0.92798 -0.00035 -0.00637 0.00089 -0.00563 -0.93360 D108 -0.29157 -0.00115 0.00053 -0.00919 -0.00877 -0.30034 D109 -2.89302 -0.00026 -0.00877 0.00651 -0.00259 -2.89561 D110 -1.71189 0.00174 -0.00124 0.01514 0.01380 -1.69809 D111 0.80695 0.00041 0.01373 -0.01175 0.00224 0.80920 D112 0.35062 0.00114 -0.00642 0.02460 0.01836 0.36897 D113 2.86946 -0.00019 0.00856 -0.00229 0.00680 2.87626 D114 1.71228 -0.00071 -0.00221 -0.00907 -0.01150 1.70079 D115 -0.85979 0.00080 -0.01244 0.02659 0.01384 -0.84595 D116 -0.34258 -0.00062 0.00424 -0.02008 -0.01632 -0.35891 D117 -2.91465 0.00088 -0.00598 0.01559 0.00901 -2.90564 D118 -0.43200 -0.00006 -0.00217 0.00706 0.00514 -0.42686 D119 2.33966 -0.00130 0.00333 -0.01648 -0.01292 2.32674 D120 -2.12757 -0.00374 0.00010 -0.01853 -0.01881 -2.14639 D121 0.64409 -0.00498 0.00559 -0.04207 -0.03687 0.60721 D122 0.16216 0.00141 -0.04895 0.08443 0.03549 0.19765 D123 1.58767 -0.00013 -0.04741 0.07700 0.02965 1.61733 D124 0.44169 -0.00005 0.00126 -0.00442 -0.00340 0.43830 D125 -2.36372 0.00106 -0.00215 0.01567 0.01329 -2.35043 D126 2.14528 0.00351 -0.00179 0.02182 0.02035 2.16563 D127 -0.66014 0.00462 -0.00520 0.04191 0.03704 -0.62310 D128 -0.11229 -0.00149 0.04613 -0.09152 -0.04530 -0.15759 D129 -1.53671 -0.00021 0.04392 -0.08461 -0.04062 -1.57732 D130 -1.00050 0.00136 -0.01455 0.03194 0.01735 -0.98315 D131 1.71398 0.00062 -0.00958 0.01087 0.00140 1.71538 D132 0.93943 -0.00037 0.01776 -0.02759 -0.00974 0.92969 D133 -1.73747 0.00042 0.01042 -0.00485 0.00560 -1.73187 D134 -0.43300 0.00072 -0.00050 0.00480 0.00432 -0.42868 D135 2.33358 -0.00108 0.00383 -0.01054 -0.00662 2.32696 D136 -2.14587 -0.00231 0.00137 -0.01575 -0.01528 -2.16115 D137 0.62072 -0.00412 0.00570 -0.03110 -0.02622 0.59450 D138 0.32694 0.00009 -0.05029 0.02988 -0.02004 0.30690 D139 1.74045 -0.00086 -0.04899 0.02656 -0.02190 1.71855 D140 0.42193 0.00030 0.00008 0.00011 -0.00005 0.42188 D141 -2.33592 0.00112 -0.00314 0.01546 0.01214 -2.32378 D142 2.12284 0.00398 -0.00207 0.02505 0.02335 2.14619 D143 -0.63501 0.00479 -0.00529 0.04040 0.03554 -0.59947 D144 -0.14510 -0.00161 0.04752 -0.08435 -0.03670 -0.18179 D145 -1.59580 0.00026 0.04720 -0.07595 -0.02861 -1.62441 D146 -0.41813 -0.00024 -0.00207 0.00882 0.00695 -0.41118 D147 2.31287 -0.00105 0.00150 -0.01270 -0.01111 2.30176 D148 -2.11535 -0.00343 0.00087 -0.01683 -0.01620 -2.13155 D149 0.61565 -0.00425 0.00444 -0.03835 -0.03426 0.58139 D150 0.10410 0.00154 -0.04633 0.09539 0.04884 0.15294 D151 1.57472 0.00004 -0.04382 0.08337 0.03940 1.61412 D152 0.41685 -0.00069 0.00481 -0.01565 -0.01082 0.40604 D153 -2.29470 0.00133 -0.00354 0.00829 0.00472 -2.28997 D154 2.12060 0.00215 0.00254 0.00684 0.01036 2.13096 D155 -0.59094 0.00416 -0.00581 0.03078 0.02590 -0.56505 D156 -0.33697 0.00007 0.05250 -0.03456 0.01755 -0.31943 D157 -1.76779 0.00071 0.04948 -0.02708 0.02191 -1.74588 D158 -0.93178 0.00027 -0.01444 0.01949 0.00483 -0.92694 D159 1.73203 -0.00001 -0.00899 0.00628 -0.00288 1.72915 D160 0.91835 0.00160 0.01419 -0.00064 0.01367 0.93202 D161 -1.75384 0.00223 0.00854 0.00935 0.01810 -1.73573 D162 -0.84515 -0.00167 -0.01962 0.00992 -0.00967 -0.85482 D163 1.73345 -0.00281 -0.00838 -0.01081 -0.01937 1.71408 D164 0.91552 -0.00124 0.01576 -0.03480 -0.01882 0.89670 D165 -1.69029 -0.00047 0.00862 -0.00934 -0.00074 -1.69103 Item Value Threshold Converged? Maximum Force 0.007427 0.000450 NO RMS Force 0.002239 0.000300 NO Maximum Displacement 0.474355 0.001800 NO RMS Displacement 0.065998 0.001200 NO Predicted change in Energy=-4.347472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.048336 0.177266 1.314646 2 16 0 0.820006 -0.571405 -1.441642 3 52 0 0.808226 0.036732 4.892462 4 6 0 -0.634576 0.364621 -2.184481 5 48 0 3.698528 -0.031458 5.436926 6 6 0 -0.782008 0.104269 -3.664673 7 48 0 -0.626228 2.565226 5.313920 8 8 0 -2.108722 -0.173543 -3.961337 9 48 0 -0.687658 -2.462093 5.148945 10 8 0 0.120938 -0.026051 -4.493765 11 52 0 3.948876 0.098008 1.247926 12 52 0 -0.357806 2.719212 1.079414 13 1 0 -1.545203 0.082419 -1.652555 14 52 0 -0.474263 -2.439505 1.070502 15 1 0 -0.459383 1.433280 -2.019490 16 52 0 5.355541 2.270074 5.553898 17 1 0 -2.228442 -0.345614 -4.921655 18 52 0 5.282568 -2.389431 5.400192 19 48 0 4.610195 -2.392501 2.503835 20 48 0 4.707135 2.465045 2.664083 21 52 0 -3.447777 2.836028 5.104464 22 52 0 0.658558 5.098207 5.370434 23 52 0 0.510102 -5.050643 5.071290 24 52 0 -3.531445 -2.644223 4.962803 25 48 0 1.300626 4.539445 2.542932 26 48 0 -2.948799 2.185256 2.261600 27 48 0 -3.088912 -1.876725 2.158915 28 48 0 1.193123 -4.419025 2.289246 29 48 0 3.292436 4.147981 5.375242 30 48 0 3.178012 -4.201942 5.137620 31 52 0 4.046748 5.204156 2.425799 32 52 0 3.917649 -5.097621 2.061180 33 48 0 -4.029146 0.111534 4.817194 34 52 0 -4.972238 0.224026 1.836127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.865269 0.000000 3 Te 3.588616 6.363242 0.000000 4 C 3.887311 1.882489 7.229959 0.000000 5 Cd 4.905127 7.476104 2.941928 8.776019 0.000000 6 C 5.305573 2.822206 8.703905 1.510129 10.145577 7 Cd 4.949819 7.587336 2.937442 7.814649 5.045930 8 O 6.158415 3.883890 9.324299 2.370642 11.048605 9 Cd 4.968072 7.020228 2.923624 7.859533 5.022902 10 O 5.885495 3.178295 9.411565 2.460939 10.555463 11 Te 2.902389 4.179918 4.811453 5.732410 4.198471 12 Te 2.914457 4.309423 4.805691 4.034068 6.558044 13 H 3.942046 2.462963 6.955427 1.091707 8.818755 14 Te 3.037335 3.387595 4.731163 4.299271 6.502041 15 H 3.868754 2.447347 7.164654 1.095420 8.662091 16 Te 6.395555 8.808103 5.109148 9.969692 2.838384 17 H 7.064144 4.631900 10.280293 3.246069 11.938503 18 Te 6.419372 8.368416 5.115056 10.006231 2.840875 19 Cd 4.550243 5.766170 5.105065 7.555769 3.874105 20 Cd 4.521252 6.417693 5.105279 7.513602 3.865033 21 Te 6.453431 8.525026 5.098486 8.194550 7.707313 22 Te 6.388819 8.864252 5.086197 9.008650 5.963162 23 Te 6.460116 7.910619 5.099239 9.125874 5.957513 24 Te 6.499557 8.015524 5.101490 8.278204 7.702197 25 Cd 4.538826 6.498355 5.102663 6.597165 5.917625 26 Cd 4.572290 5.959620 5.064862 5.332726 7.693079 27 Cd 4.695582 5.472432 5.130426 5.469231 7.760136 28 Cd 4.700713 5.372423 5.174809 6.799853 5.952788 29 Cd 6.106636 8.651903 4.827707 9.321193 4.199574 30 Cd 6.190970 7.875766 4.862339 9.434113 4.213485 31 Te 5.957748 7.663294 6.578353 8.160304 6.049776 32 Te 6.051008 6.507825 6.636735 8.281575 6.091772 33 Cd 6.168711 7.946932 4.838536 7.785282 7.753803 34 Te 6.043298 6.702729 6.541408 5.916111 9.392189 6 7 8 9 10 6 C 0.000000 7 Cd 9.311053 0.000000 8 O 1.387573 9.784122 0.000000 9 Cd 9.180140 5.030400 9.500217 0.000000 10 O 1.232757 10.171709 2.297089 9.978476 0.000000 11 Te 6.820185 6.599322 7.994038 6.577957 6.901848 12 Te 5.433621 4.245799 6.069836 6.596651 6.231051 13 H 2.152106 7.452559 2.390301 7.312341 3.295492 14 Te 5.383992 6.563309 5.755470 4.084085 6.094267 15 H 2.139388 7.422133 3.012136 8.161648 2.930607 16 Te 11.284603 5.993852 12.337997 7.686198 11.559792 17 H 1.968393 10.761370 0.982930 10.405310 2.409315 18 Te 11.187913 7.711675 12.131758 5.975952 11.406944 19 Cd 8.565057 7.739235 9.584678 5.921883 8.644068 20 Cd 8.703855 5.956209 9.864797 7.717190 8.858529 21 Te 9.563817 2.842243 9.645689 5.974137 10.632649 22 Te 10.423426 2.840751 11.069378 7.682415 11.128769 23 Te 10.225444 7.703997 10.593993 2.853288 10.811487 24 Te 9.462925 5.975109 9.368494 2.855686 10.470024 25 Cd 7.908382 3.910074 8.725905 7.730854 8.470568 26 Cd 6.644261 3.854267 6.707802 5.920082 7.742617 27 Cd 6.569652 5.979114 6.427992 3.879298 7.614873 28 Cd 7.733724 7.825500 8.245974 3.942690 8.152119 29 Cd 10.708537 4.226678 11.619801 7.719160 11.174894 30 Cd 10.569086 7.765171 11.268033 4.239175 10.933771 31 Te 9.296213 6.094416 10.373281 9.412837 9.520894 32 Te 9.051620 9.484005 9.840447 6.139149 9.116093 33 Cd 9.082182 4.224594 8.990656 4.230740 10.194905 34 Te 6.916008 6.038549 6.478300 6.045463 8.128378 11 12 13 14 15 11 Te 0.000000 12 Te 5.044464 0.000000 13 H 6.212724 3.978222 0.000000 14 Te 5.102412 5.160039 3.862907 0.000000 15 H 5.647274 3.356658 1.771573 4.954466 0.000000 16 Te 5.023741 7.270837 10.214650 8.733132 9.584872 17 H 8.741841 6.993230 3.367052 6.585397 3.836221 18 Te 5.020698 8.751067 10.122734 7.203460 10.130884 19 Cd 2.866581 7.269087 7.828776 5.282837 7.797287 20 Cd 2.860651 5.313134 7.962537 7.310335 7.049347 21 Te 8.779528 5.075686 7.540521 7.276392 7.851683 22 Te 7.267961 5.010535 8.907136 8.751561 8.324210 23 Te 7.276804 8.778325 8.705326 4.877840 9.657138 24 Te 8.790640 7.342965 7.425813 4.953613 8.649625 25 Cd 5.330725 2.864529 6.750255 7.350104 5.793237 26 Cd 7.277504 2.897571 4.659680 5.378704 5.009031 27 Cd 7.366134 5.454072 4.555062 2.887517 5.943873 28 Cd 5.392783 7.404290 6.580215 2.860772 7.452883 29 Cd 5.819616 5.815478 9.451005 8.724322 8.725126 30 Cd 5.849233 8.767749 9.315095 5.743409 9.808700 31 Te 5.241155 5.233335 8.610174 8.983425 7.367858 32 Te 5.258985 8.963608 8.394487 5.228376 8.857932 33 Cd 8.740063 5.852327 6.930258 5.760443 7.824991 34 Te 8.941372 5.300147 4.892395 5.283215 6.057552 16 17 18 19 20 16 Te 0.000000 17 H 13.194538 0.000000 18 Te 4.662611 12.927992 0.000000 19 Cd 5.621213 10.300223 2.973379 0.000000 20 Cd 2.968077 10.655770 5.602086 4.861156 0.000000 21 Te 8.832933 10.589272 10.178988 9.951467 8.520309 22 Te 5.485768 11.995710 8.800403 8.941116 5.536141 23 Te 8.792274 11.379625 5.474181 5.519810 8.938417 24 Te 10.172425 10.231516 8.828537 8.508595 9.963078 25 Cd 5.536993 9.593653 8.486997 7.681579 3.990252 26 Cd 8.933560 7.650056 9.926426 8.840415 7.671610 27 Cd 10.001532 7.295148 8.991686 7.724069 8.937813 28 Cd 8.528055 8.960853 5.524563 3.978596 7.738166 29 Cd 2.795506 12.517930 6.833667 7.263565 3.490563 30 Cd 6.841193 12.053631 2.789856 3.501721 7.273605 31 Te 4.484058 11.142847 8.248444 7.617924 2.827652 32 Te 8.279465 10.445860 4.510687 2.827231 7.627628 33 Cd 9.657867 9.914469 9.659335 9.287629 9.300404 34 Te 11.165624 7.315772 11.166637 9.955655 9.969851 21 22 23 24 25 21 Te 0.000000 22 Te 4.695762 0.000000 23 Te 8.824142 10.154343 0.000000 24 Te 5.482720 8.812917 4.704969 0.000000 25 Cd 5.657773 2.952835 9.949236 8.989425 0.000000 26 Cd 2.958776 5.582397 8.498034 5.564157 4.866104 27 Cd 5.569119 8.544417 5.613250 2.940523 7.783492 28 Cd 9.060861 10.017844 2.933466 5.711338 8.962706 29 Cd 6.872046 2.800048 9.615012 9.636882 3.484613 30 Cd 9.666188 9.638186 2.800435 6.890128 9.309609 31 Te 8.303684 4.490204 11.165454 11.201002 2.827852 32 Te 11.245171 11.203917 4.546905 8.362272 9.997696 33 Cd 2.800604 6.866408 6.878765 2.804122 7.292814 34 Te 4.452927 8.243472 8.267071 4.480942 7.646649 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.065694 0.000000 28 Cd 7.795692 4.981576 0.000000 29 Cd 7.245694 9.346842 9.344736 0.000000 30 Cd 9.306213 7.318036 3.478526 8.354087 0.000000 31 Te 7.620919 10.056229 10.038298 3.222376 9.827683 32 Te 10.011422 7.712044 2.817010 9.841497 3.288432 33 Cd 3.463890 3.450168 7.361290 8.379135 8.405467 34 Te 2.849869 2.839765 7.731424 9.809567 9.844573 31 32 33 34 31 Te 0.000000 32 Te 10.309036 0.000000 33 Cd 9.842441 9.893557 0.000000 34 Te 10.319473 10.363430 3.128712 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.036063 -0.033363 2.049820 2 16 0 -0.635376 0.790682 4.727793 3 52 0 0.127494 -0.037251 -1.535066 4 6 0 -2.091916 -0.230917 5.343089 5 48 0 3.048071 0.240204 -1.754593 6 6 0 -2.427772 0.068481 6.784633 7 48 0 -1.056306 -2.684415 -2.003788 8 8 0 -3.796817 0.250711 6.918301 9 48 0 -1.511086 2.324992 -2.066515 10 8 0 -1.638525 0.298653 7.703219 11 52 0 2.823469 0.277266 2.437702 12 52 0 -1.266415 -2.668764 2.236779 13 1 0 -2.953747 -0.040343 4.700630 14 52 0 -1.767536 2.461751 2.007216 15 1 0 -1.819684 -1.287485 5.245618 16 52 0 4.874536 -1.925783 -1.584445 17 1 0 -4.038790 0.446199 7.850709 18 52 0 4.437052 2.715882 -1.643585 19 48 0 3.437375 2.766897 1.156241 20 48 0 3.914123 -2.070401 1.220224 21 52 0 -3.855102 -3.169984 -2.100278 22 52 0 0.411751 -5.108306 -1.805232 23 52 0 -0.526641 5.001270 -1.968252 24 52 0 -4.363005 2.288088 -2.208429 25 48 0 0.680575 -4.402152 1.049293 26 48 0 -3.736647 -2.382943 0.749440 27 48 0 -4.190200 1.656344 0.658227 28 48 0 -0.123240 4.523150 0.897737 29 48 0 2.950420 -3.953549 -1.556296 30 48 0 2.186983 4.364375 -1.697990 31 52 0 3.436830 -4.843157 1.502414 32 52 0 2.498668 5.422590 1.399883 33 48 0 -4.667240 -0.491624 -1.999278 34 52 0 -5.936210 -0.574186 0.859348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0115872 0.0115020 0.0081091 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3292.5397099697 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. Warning! Te atom 22 may be hypervalent but has no d functions. Warning! Te atom 23 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12139 LenP2D= 29841. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7571 S= 0.5036 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -969.106849833 A.U. after 20 cycles Convg = 0.7190D-08 -V/T = 2.2243 = 0.0000 = 0.0000 = 0.5000 = 0.7530 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7530, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12139 LenP2D= 29841. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000638263 -0.000673503 0.000461855 2 16 0.002114234 -0.002781772 0.000241429 3 52 0.000299015 0.000222909 0.001290923 4 6 0.000210575 0.008583902 0.001564471 5 48 -0.004087014 0.000160330 0.001614795 6 6 -0.000632546 -0.023136565 0.007663008 7 48 0.001988634 -0.003109610 0.001888245 8 8 -0.004493950 0.006757318 -0.002204233 9 48 0.001353642 0.002617646 0.001449936 10 8 0.002971746 0.009030421 -0.006138263 11 52 0.003692893 -0.000624834 -0.003457797 12 52 -0.005092407 0.002179153 -0.002397547 13 1 -0.000481929 0.000182140 -0.001478877 14 52 -0.002978892 0.002004689 -0.004138280 15 1 0.000189728 0.000649635 0.001413081 16 52 0.003456217 -0.001295001 0.004475235 17 1 -0.000119655 -0.001250349 -0.001813890 18 52 0.003415190 0.000429764 0.004106740 19 48 0.001391374 0.002499173 -0.001451316 20 48 0.001238841 -0.001801258 -0.001244350 21 52 -0.000509306 0.003827437 0.003954762 22 52 -0.003134343 0.002659016 0.004664725 23 52 -0.003406740 -0.002966576 0.005012120 24 52 -0.000011685 -0.004542396 0.004317967 25 48 -0.001630618 0.000138315 -0.001762918 26 48 0.003272005 0.002197839 -0.002211838 27 48 0.000785148 -0.001263043 -0.002494656 28 48 -0.000084173 -0.001530595 -0.002665321 29 48 0.003928596 0.006444903 -0.004218607 30 48 0.003906511 -0.005792191 -0.004973187 31 52 -0.000055820 0.000596292 0.000841635 32 52 -0.000617865 -0.000582974 0.001982642 33 48 -0.006871303 0.000629586 -0.002755862 34 52 0.000632160 -0.000459802 -0.001536628 ------------------------------------------------------------------- Cartesian Forces: Max 0.023136565 RMS 0.003864542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006513293 RMS 0.001820944 Search for a local minimum. Step number 15 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -7.03D-03 DEPred=-4.35D-03 R= 1.62D+00 SS= 1.41D+00 RLast= 3.08D-01 DXNew= 2.5227D+00 9.2357D-01 Trust test= 1.62D+00 RLast= 3.08D-01 DXMaxT set to 1.50D+00 ITU= 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00275 0.00329 0.00589 0.00603 Eigenvalues --- 0.00639 0.00728 0.01197 0.01358 0.01396 Eigenvalues --- 0.01406 0.01621 0.01999 0.02159 0.02218 Eigenvalues --- 0.02298 0.02397 0.02566 0.02732 0.02947 Eigenvalues --- 0.03100 0.03214 0.03562 0.04226 0.04589 Eigenvalues --- 0.04870 0.05202 0.05438 0.05682 0.05728 Eigenvalues --- 0.05944 0.06186 0.06275 0.06604 0.06677 Eigenvalues --- 0.06685 0.06734 0.06782 0.06911 0.06978 Eigenvalues --- 0.07058 0.07079 0.07200 0.07285 0.07433 Eigenvalues --- 0.07446 0.07502 0.07619 0.07678 0.07789 Eigenvalues --- 0.07898 0.07952 0.07996 0.08067 0.08189 Eigenvalues --- 0.08276 0.08356 0.08401 0.08539 0.08564 Eigenvalues --- 0.08739 0.08941 0.09332 0.09801 0.09877 Eigenvalues --- 0.10523 0.10685 0.11240 0.11801 0.11851 Eigenvalues --- 0.12071 0.12187 0.12453 0.13764 0.13911 Eigenvalues --- 0.14141 0.14579 0.14721 0.15347 0.16369 Eigenvalues --- 0.16396 0.16992 0.17090 0.18456 0.18750 Eigenvalues --- 0.20161 0.22226 0.24858 0.25919 0.28858 Eigenvalues --- 0.32858 0.37317 0.38482 0.44458 0.56725 Eigenvalues --- 0.88881 RFO step: Lambda=-8.81568876D-03 EMin= 2.02939090D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06538776 RMS(Int)= 0.00752886 Iteration 2 RMS(Cart)= 0.00579747 RMS(Int)= 0.00250611 Iteration 3 RMS(Cart)= 0.00011553 RMS(Int)= 0.00250479 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00250479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.41457 0.00127 -0.03423 -0.02418 -0.05841 5.35616 R2 6.78150 0.00343 -0.00034 0.06265 0.05960 6.84110 R3 5.48472 0.00348 0.06536 0.02745 0.09632 5.58104 R4 5.50753 0.00380 0.06513 0.02776 0.09453 5.60205 R5 5.73973 0.00042 -0.00159 0.01402 0.01424 5.75397 R6 3.55739 0.00260 -0.00386 -0.00284 -0.00671 3.55068 R7 5.55944 -0.00019 -0.00262 -0.01321 -0.02069 5.53875 R8 5.55096 -0.00014 -0.00646 -0.01186 -0.02240 5.52857 R9 5.52485 0.00034 0.00317 -0.00419 -0.00507 5.51978 R10 2.85373 0.00415 -0.00701 -0.00048 -0.00749 2.84624 R11 2.06303 -0.00037 -0.00345 -0.00350 -0.00695 2.05608 R12 2.07004 0.00087 -0.00692 0.00108 -0.00583 2.06421 R13 5.36377 0.00362 0.02896 0.02457 0.05317 5.41694 R14 5.36848 0.00383 0.03386 0.02542 0.05896 5.42744 R15 2.62213 0.00416 0.00816 -0.00133 0.00683 2.62897 R16 2.32957 0.00535 0.00126 -0.00012 0.00114 2.33071 R17 5.37106 0.00329 0.02365 0.02277 0.04617 5.41723 R18 5.36824 0.00338 0.02994 0.02443 0.05377 5.42201 R19 1.85747 0.00201 -0.00401 -0.00465 -0.00866 1.84881 R20 5.39193 0.00339 0.03248 0.02322 0.05494 5.44687 R21 5.39647 0.00291 0.02232 0.02013 0.04207 5.43853 R22 5.41705 0.00037 0.00426 -0.00473 -0.00010 5.41696 R23 5.40585 0.00111 0.01675 -0.00038 0.01672 5.42257 R24 5.41318 0.00125 0.00935 0.00040 0.00949 5.42267 R25 5.47562 -0.00231 -0.01892 -0.03713 -0.05549 5.42012 R26 5.45662 -0.00057 -0.00471 -0.01556 -0.01969 5.43693 R27 5.40608 0.00254 0.02166 0.01370 0.03506 5.44114 R28 5.60885 0.00266 -0.01263 0.01793 0.00592 5.61477 R29 5.28274 0.00419 0.05799 0.05048 0.11201 5.39475 R30 5.61887 0.00184 -0.02527 0.00803 -0.01664 5.60223 R31 5.27206 0.00406 0.05449 0.05391 0.11121 5.38328 R32 5.34269 0.00192 0.03407 0.02569 0.05838 5.40107 R33 5.34349 0.00194 0.04330 0.02301 0.06464 5.40812 R34 5.59128 0.00333 0.02534 0.01665 0.04287 5.63415 R35 5.29237 0.00433 0.04284 0.03887 0.08452 5.37690 R36 5.58005 0.00293 -0.01285 0.02313 0.00953 5.58958 R37 5.29132 0.00407 0.05095 0.04930 0.10373 5.39505 R38 5.54345 0.00300 -0.00562 0.01838 0.01209 5.55554 R39 5.29205 0.00432 0.05491 0.05632 0.11393 5.40598 R40 5.55678 0.00393 0.04207 0.01608 0.05912 5.61591 R41 5.29902 0.00478 0.04768 0.04306 0.09352 5.39254 R42 5.34387 0.00170 0.04273 0.01652 0.05710 5.40097 R43 5.38547 0.00145 0.07002 -0.01030 0.05870 5.44418 R44 5.36638 0.00063 0.06179 -0.02106 0.03978 5.40616 R45 5.32338 0.00097 0.02767 0.01096 0.03681 5.36019 A1 2.80385 -0.00162 -0.00102 -0.02744 -0.02929 2.77456 A2 1.62121 0.00056 -0.02739 0.03011 0.00341 1.62461 A3 1.68284 0.00104 0.02672 -0.01601 0.01149 1.69433 A4 1.22134 -0.00227 -0.00346 -0.03563 -0.03809 1.18325 A5 1.65963 -0.00003 -0.00221 0.00728 0.00402 1.66365 A6 1.65323 -0.00006 0.00175 0.00671 0.00769 1.66092 A7 1.58366 0.00068 0.00439 0.00591 0.00945 1.59311 A8 2.09917 0.00024 -0.00025 0.00514 0.00543 2.10460 A9 2.06644 0.00017 -0.00120 0.00034 -0.00060 2.06584 A10 2.09794 -0.00053 0.00062 -0.00977 -0.00964 2.08831 A11 1.88730 0.00070 0.10489 -0.06054 0.04435 1.93165 A12 1.69077 0.00063 0.01718 0.00861 0.02778 1.71855 A13 1.71329 0.00048 0.01267 0.00462 0.01874 1.73203 A14 1.72660 -0.00009 0.00582 0.00242 0.00976 1.73635 A15 2.06367 -0.00036 -0.00772 -0.00506 -0.01464 2.04904 A16 2.05627 -0.00025 -0.00475 -0.00195 -0.00828 2.04799 A17 2.06379 0.00013 -0.00390 -0.00033 -0.00509 2.05871 A18 1.95681 0.00005 -0.00598 0.00469 -0.00131 1.95549 A19 1.90046 0.00085 -0.00304 0.00511 0.00203 1.90249 A20 1.87766 -0.00052 0.00741 -0.00734 0.00007 1.87773 A21 1.93006 -0.00204 -0.00225 -0.00809 -0.01035 1.91970 A22 1.90862 0.00183 0.00060 0.00179 0.00240 1.91102 A23 1.88830 -0.00014 0.00389 0.00389 0.00779 1.89609 A24 2.16805 0.00002 -0.00013 0.00190 -0.00162 2.16643 A25 2.17081 -0.00006 -0.00240 0.00016 -0.00535 2.16546 A26 1.92628 -0.00009 -0.00216 -0.00803 -0.00549 1.92079 A27 1.91498 0.00329 0.00385 0.01426 0.01344 1.92842 A28 2.22174 -0.00017 0.00597 -0.00213 -0.00083 2.22091 A29 2.13575 -0.00189 0.00406 -0.00133 -0.00194 2.13381 A30 2.16062 -0.00008 -0.00019 -0.00050 -0.00291 2.15772 A31 2.15258 0.00040 0.00359 0.00520 0.00583 2.15842 A32 1.94495 -0.00045 -0.00778 -0.01053 -0.01421 1.93075 A33 1.93948 0.00006 0.00110 -0.00565 -0.00455 1.93493 A34 2.16304 0.00041 0.00228 0.00458 0.00419 2.16723 A35 2.16315 -0.00004 -0.00193 0.00010 -0.00374 2.15941 A36 1.93735 -0.00046 -0.00142 -0.00889 -0.00602 1.93133 A37 1.81750 -0.00001 0.00562 -0.00424 0.00003 1.81753 A38 1.80382 -0.00010 0.00501 -0.00931 -0.00559 1.79823 A39 2.02734 -0.00133 -0.02846 -0.02769 -0.05617 1.97117 A40 1.80663 -0.00031 0.00172 -0.00829 -0.00785 1.79879 A41 1.81087 0.00044 0.00267 0.00045 0.00214 1.81300 A42 2.01125 -0.00098 -0.02118 -0.02234 -0.04393 1.96732 A43 1.82938 0.00041 0.01215 0.00155 0.01310 1.84248 A44 1.84390 -0.00033 0.01073 -0.00306 0.00655 1.85044 A45 2.09676 -0.00098 -0.02413 -0.01834 -0.04229 2.05447 A46 1.45615 -0.00044 0.00162 0.00210 0.00383 1.45998 A47 1.68226 0.00310 0.04655 0.02880 0.07338 1.75564 A48 1.29992 0.00039 0.00308 -0.00658 -0.00990 1.29002 A49 1.45792 -0.00034 0.00431 0.00212 0.00652 1.46444 A50 1.69092 0.00301 0.04606 0.02935 0.07297 1.76389 A51 1.30473 0.00023 -0.00316 -0.00575 -0.01703 1.28771 A52 2.06922 0.00150 0.02094 0.02635 0.04873 2.11795 A53 2.35488 -0.00061 -0.01306 -0.00397 -0.01716 2.33772 A54 1.78124 -0.00119 -0.02116 -0.02381 -0.04722 1.73402 A55 2.07778 0.00134 0.02110 0.02306 0.04553 2.12332 A56 2.34328 -0.00081 -0.01939 -0.00917 -0.02781 2.31547 A57 1.76879 -0.00087 -0.01671 -0.01278 -0.03233 1.73646 A58 1.45296 0.00001 0.00641 0.00238 0.00863 1.46159 A59 1.69204 0.00262 0.04168 0.02068 0.06281 1.75485 A60 1.28959 0.00002 0.01658 -0.01505 0.00182 1.29141 A61 1.48124 -0.00079 -0.00304 0.00013 -0.00273 1.47851 A62 1.69398 0.00281 0.04376 0.02572 0.06734 1.76132 A63 1.30040 0.00035 -0.00103 -0.00265 -0.00901 1.29139 A64 1.49895 -0.00057 -0.00580 0.00144 -0.00414 1.49481 A65 1.69545 0.00259 0.04233 0.02476 0.06409 1.75954 A66 1.30300 0.00020 -0.00468 -0.00503 -0.01696 1.28604 A67 1.46625 0.00022 0.00234 0.00463 0.00664 1.47289 A68 1.68852 0.00256 0.04307 0.01955 0.06266 1.75118 A69 1.28772 0.00009 0.01527 -0.01659 -0.00101 1.28672 A70 2.07554 0.00137 0.02299 0.01938 0.04398 2.11952 A71 2.33287 -0.00055 -0.01797 -0.00407 -0.02053 2.31234 A72 1.77863 -0.00103 -0.01441 -0.01808 -0.03616 1.74247 A73 2.09703 0.00094 0.00989 0.02306 0.03391 2.13093 A74 2.34731 -0.00196 -0.03168 -0.02347 -0.05417 2.29313 A75 1.74677 0.00067 0.01507 0.00043 0.01344 1.76021 A76 2.03178 0.00055 0.00757 0.01513 0.02308 2.05485 A77 2.34880 -0.00157 -0.03221 -0.02094 -0.05222 2.29658 A78 1.77385 0.00044 0.01151 0.00252 0.01191 1.78576 A79 2.00128 0.00116 0.02155 0.01477 0.03715 2.03843 A80 2.34048 0.00006 -0.01183 0.00430 -0.00770 2.33278 A81 1.82359 -0.00161 -0.02837 -0.02717 -0.05841 1.76518 A82 2.74476 -0.00651 -0.10241 -0.06954 -0.17013 2.57463 A83 2.73326 -0.00608 -0.09717 -0.06731 -0.16328 2.56997 A84 1.56640 0.00132 0.03369 0.01301 0.04604 1.61244 A85 1.56455 0.00106 0.03335 0.01408 0.04685 1.61139 A86 2.72352 -0.00578 -0.08611 -0.05761 -0.14214 2.58138 A87 1.59204 0.00158 0.01867 0.02193 0.03864 1.63068 D1 1.78690 -0.00034 -0.06004 0.12982 0.06956 1.85647 D2 -2.50113 -0.00085 -0.15627 0.21180 0.05551 -2.44562 D3 -0.39092 -0.00038 -0.15737 0.21986 0.06312 -0.32780 D4 1.70095 -0.00114 -0.16598 0.21796 0.05158 1.75253 D5 2.00147 -0.00044 -0.09840 0.08808 -0.00997 1.99150 D6 -2.18875 -0.00056 -0.09972 0.08590 -0.01361 -2.20236 D7 -0.08683 -0.00031 -0.09898 0.08741 -0.01106 -0.09789 D8 0.01229 0.00001 0.00194 0.00281 0.00476 0.01705 D9 2.10526 -0.00011 0.00063 0.00063 0.00112 2.10638 D10 -2.07600 0.00013 0.00136 0.00214 0.00367 -2.07233 D11 -2.09975 -0.00022 0.00226 -0.00453 -0.00261 -2.10236 D12 -0.00678 -0.00034 0.00095 -0.00671 -0.00625 -0.01303 D13 2.09514 -0.00009 0.00168 -0.00520 -0.00370 2.09144 D14 2.08223 0.00025 0.00108 0.00425 0.00550 2.08773 D15 -2.10799 0.00013 -0.00024 0.00207 0.00187 -2.10612 D16 -0.00607 0.00037 0.00050 0.00358 0.00441 -0.00165 D17 -1.77935 0.00077 0.00125 -0.00817 -0.00716 -1.78651 D18 2.37795 0.00231 0.02843 0.02880 0.05767 2.43562 D19 1.05423 -0.00076 -0.01414 -0.02145 -0.03597 1.01827 D20 -1.07165 0.00078 0.01304 0.01552 0.02886 -1.04278 D21 2.77328 -0.00080 -0.01348 -0.00829 -0.02349 2.74979 D22 0.64741 0.00074 0.01371 0.02868 0.04133 0.68874 D23 -0.57944 -0.00155 -0.01780 -0.03223 -0.04890 -0.62834 D24 -2.70532 -0.00001 0.00938 0.00474 0.01593 -2.68939 D25 -2.34789 -0.00193 -0.00054 -0.04997 -0.05041 -2.39830 D26 1.82902 -0.00089 0.02118 -0.02174 0.00063 1.82965 D27 1.07030 -0.00063 -0.01818 -0.00988 -0.02796 1.04234 D28 -1.03598 0.00041 0.00355 0.01835 0.02308 -1.01290 D29 -0.65238 -0.00060 -0.01660 -0.02333 -0.03834 -0.69072 D30 -2.75866 0.00043 0.00512 0.00489 0.01270 -2.74596 D31 2.70417 0.00007 -0.01197 -0.00023 -0.01373 2.69043 D32 0.59789 0.00111 0.00975 0.02800 0.03731 0.63519 D33 -2.06259 -0.00083 -0.03657 0.01469 -0.02340 -2.08599 D34 1.98946 0.00028 -0.02090 0.03709 0.01545 2.00490 D35 1.10745 -0.00043 -0.00150 -0.01219 -0.01461 1.09285 D36 -1.12368 0.00068 0.01418 0.01020 0.02424 -1.09944 D37 2.78627 -0.00008 -0.00170 -0.00066 -0.00491 2.78136 D38 0.55514 0.00103 0.01397 0.02174 0.03394 0.58908 D39 -0.56629 -0.00073 -0.00614 -0.02272 -0.02821 -0.59450 D40 -2.79743 0.00038 0.00954 -0.00033 0.01064 -2.78679 D41 3.07653 0.00137 0.01697 -0.01914 -0.00217 3.07436 D42 -1.06524 -0.00058 0.00794 -0.02268 -0.01474 -1.07998 D43 0.97743 -0.00058 0.01497 -0.01937 -0.00439 0.97304 D44 1.45232 -0.00029 -0.01320 -0.02031 -0.03318 1.41913 D45 -1.46654 0.00054 0.01670 0.01709 0.03336 -1.43318 D46 -0.34759 -0.00113 -0.03601 -0.02941 -0.06707 -0.41466 D47 3.01674 -0.00030 -0.00611 0.00799 -0.00052 3.01622 D48 -3.01738 -0.00011 0.00220 -0.01307 -0.00816 -3.02554 D49 0.34695 0.00073 0.03210 0.02433 0.05838 0.40533 D50 1.46145 -0.00062 -0.01571 -0.01426 -0.02900 1.43245 D51 -1.42105 0.00012 0.00818 0.01690 0.02522 -1.39583 D52 -3.03496 0.00030 0.00968 -0.00288 0.01010 -3.02487 D53 0.36573 0.00104 0.03357 0.02828 0.06431 0.43004 D54 -0.36722 -0.00083 -0.02892 -0.01974 -0.05007 -0.41729 D55 3.03347 -0.00009 -0.00504 0.01142 0.00415 3.03762 D56 1.44072 -0.00015 -0.00153 -0.01243 -0.01400 1.42672 D57 -1.46997 0.00043 0.00492 0.01308 0.01712 -1.45285 D58 -0.35174 -0.00076 -0.02358 -0.02330 -0.04958 -0.40132 D59 3.02075 -0.00017 -0.01713 0.00221 -0.01846 3.00229 D60 -3.02150 0.00040 0.01564 -0.00567 0.01228 -3.00922 D61 0.35099 0.00099 0.02209 0.01984 0.04340 0.39439 D62 2.32414 0.00378 -0.00410 0.06120 0.05711 2.38125 D63 -0.66207 -0.00496 -0.09173 -0.01665 -0.10836 -0.77043 D64 0.19957 0.00410 0.00558 0.05714 0.06270 0.26227 D65 -2.78664 -0.00465 -0.08204 -0.02071 -0.10277 -2.88941 D66 -1.87804 0.00438 0.00179 0.05617 0.05796 -1.82008 D67 1.41893 -0.00437 -0.08583 -0.02168 -0.10751 1.31142 D68 -1.15472 -0.00009 0.00167 0.01207 0.01227 -1.14245 D69 0.12820 -0.00023 -0.00196 0.00127 -0.00922 0.11898 D70 1.79114 -0.00082 -0.02467 -0.02006 -0.04628 1.74486 D71 3.07407 -0.00097 -0.02830 -0.03086 -0.06777 3.00630 D72 1.14489 0.00007 -0.00645 -0.00964 -0.01461 1.13028 D73 -0.14189 0.00035 0.00307 0.00039 0.01352 -0.12837 D74 -1.80061 0.00080 0.01965 0.02232 0.04340 -1.75721 D75 -3.08738 0.00107 0.02918 0.03234 0.07153 -3.01585 D76 3.14050 -0.00339 -0.03767 0.00004 -0.03759 3.10291 D77 -0.14737 0.00499 0.04508 0.07315 0.11819 -0.02918 D78 -1.14065 -0.00021 0.00078 0.00481 0.00524 -1.13541 D79 0.12971 -0.00061 0.01197 -0.01350 -0.00173 0.12797 D80 1.76890 -0.00076 -0.01930 -0.02118 -0.04035 1.72855 D81 3.03926 -0.00117 -0.00811 -0.03949 -0.04732 2.99193 D82 1.12698 0.00025 -0.00188 -0.00559 -0.00586 1.12112 D83 -0.15862 0.00038 0.00510 0.00042 0.01354 -0.14508 D84 -1.78383 0.00088 0.01864 0.02114 0.04112 -1.74271 D85 -3.06942 0.00101 0.02562 0.02715 0.06052 -3.00891 D86 -1.13906 -0.00023 -0.00619 0.00491 -0.00290 -1.14196 D87 0.15171 -0.00039 -0.01622 -0.00272 -0.02900 0.12271 D88 1.79774 -0.00071 -0.01205 -0.01691 -0.03042 1.76731 D89 3.08850 -0.00087 -0.02208 -0.02453 -0.05653 3.03198 D90 1.16531 0.00019 0.00818 -0.00519 0.00358 1.16889 D91 -0.10581 0.00044 -0.00148 0.01383 0.01298 -0.09282 D92 -1.77146 0.00061 0.01345 0.01600 0.02985 -1.74162 D93 -3.04258 0.00086 0.00380 0.03502 0.03925 -3.00333 D94 -1.67291 0.00082 0.02062 0.01380 0.03670 -1.63622 D95 0.97108 -0.00031 -0.02407 0.00501 -0.01792 0.95315 D96 0.29742 0.00004 0.01660 -0.01352 0.00444 0.30186 D97 2.94141 -0.00108 -0.02809 -0.02231 -0.05017 2.89123 D98 1.67162 -0.00070 -0.02330 -0.00801 -0.03350 1.63812 D99 -0.92553 0.00036 0.02101 -0.00928 0.01057 -0.91496 D100 -0.30655 0.00001 -0.01989 0.01608 -0.00532 -0.31187 D101 -2.90370 0.00106 0.02442 0.01481 0.03875 -2.86495 D102 -1.66455 0.00039 0.01894 0.00817 0.02894 -1.63561 D103 0.92825 -0.00038 -0.00823 -0.00308 -0.01133 0.91692 D104 0.29994 0.00029 0.01349 -0.00653 0.00789 0.30783 D105 2.89274 -0.00048 -0.01369 -0.01779 -0.03238 2.86036 D106 1.66167 -0.00114 -0.02361 -0.01511 -0.03974 1.62193 D107 -0.93360 -0.00051 -0.01125 -0.01788 -0.02910 -0.96270 D108 -0.30034 -0.00059 -0.01754 0.00479 -0.01234 -0.31268 D109 -2.89561 0.00004 -0.00518 0.00202 -0.00170 -2.89731 D110 -1.69809 0.00130 0.02761 0.01163 0.04071 -1.65738 D111 0.80920 0.00033 0.00449 0.00793 0.01300 0.82219 D112 0.36897 0.00059 0.03671 -0.00242 0.03371 0.40269 D113 2.87626 -0.00038 0.01360 -0.00612 0.00600 2.88226 D114 1.70079 -0.00068 -0.02300 -0.00851 -0.03400 1.66679 D115 -0.84595 0.00066 0.02768 0.01819 0.04572 -0.80023 D116 -0.35891 -0.00034 -0.03265 0.00340 -0.03011 -0.38902 D117 -2.90564 0.00100 0.01802 0.03010 0.04960 -2.85604 D118 -0.42686 -0.00003 0.01027 -0.01264 0.00128 -0.42559 D119 2.32674 -0.00099 -0.02584 -0.01439 -0.03741 2.28933 D120 -2.14639 -0.00335 -0.03763 -0.04328 -0.07648 -2.22286 D121 0.60721 -0.00431 -0.07374 -0.04503 -0.11516 0.49205 D122 0.19765 0.00145 0.07098 0.04102 0.10973 0.30738 D123 1.61733 0.00012 0.05931 0.03362 0.08899 1.70632 D124 0.43830 -0.00007 -0.00680 0.00938 -0.00084 0.43746 D125 -2.35043 0.00082 0.02657 0.01492 0.03914 -2.31130 D126 2.16563 0.00314 0.04070 0.04043 0.07681 2.24244 D127 -0.62310 0.00403 0.07407 0.04598 0.11678 -0.50632 D128 -0.15759 -0.00155 -0.09060 -0.04193 -0.12983 -0.28742 D129 -1.57732 -0.00035 -0.08123 -0.03458 -0.11053 -1.68786 D130 -0.98315 0.00115 0.03470 0.01873 0.05159 -0.93156 D131 1.71538 0.00067 0.00280 0.02027 0.02337 1.73875 D132 0.92969 -0.00026 -0.01948 -0.00006 -0.01751 0.91218 D133 -1.73187 0.00017 0.01120 -0.00915 0.00206 -1.72980 D134 -0.42868 0.00036 0.00865 -0.00649 0.00415 -0.42453 D135 2.32696 -0.00090 -0.01323 -0.01404 -0.02558 2.30138 D136 -2.16115 -0.00240 -0.03056 -0.03007 -0.05906 -2.22021 D137 0.59450 -0.00365 -0.05244 -0.03762 -0.08880 0.50570 D138 0.30690 0.00043 -0.04008 0.07421 0.03416 0.34106 D139 1.71855 -0.00037 -0.04380 0.06771 0.02375 1.74230 D140 0.42188 0.00029 -0.00009 0.00950 0.00594 0.42783 D141 -2.32378 0.00095 0.02429 0.01722 0.03885 -2.28493 D142 2.14619 0.00341 0.04669 0.03673 0.07877 2.22496 D143 -0.59947 0.00407 0.07107 0.04445 0.11168 -0.48780 D144 -0.18179 -0.00157 -0.07339 -0.04239 -0.11287 -0.29466 D145 -1.62441 0.00003 -0.05722 -0.03451 -0.08748 -1.71188 D146 -0.41118 -0.00022 0.01390 -0.00618 0.01115 -0.40004 D147 2.30176 -0.00091 -0.02222 -0.01910 -0.03879 2.26297 D148 -2.13155 -0.00306 -0.03239 -0.03217 -0.05941 -2.19096 D149 0.58139 -0.00375 -0.06851 -0.04509 -0.10935 0.47205 D150 0.15294 0.00159 0.09768 0.04328 0.13757 0.29051 D151 1.61412 0.00028 0.07880 0.03683 0.11033 1.72444 D152 0.40604 -0.00036 -0.02163 0.00390 -0.01992 0.38612 D153 -2.28997 0.00106 0.00944 0.01641 0.02449 -2.26548 D154 2.13096 0.00226 0.02071 0.02555 0.04416 2.17512 D155 -0.56505 0.00367 0.05179 0.03805 0.08857 -0.47648 D156 -0.31943 -0.00032 0.03509 -0.07408 -0.03907 -0.35850 D157 -1.74588 0.00023 0.04383 -0.07019 -0.02601 -1.77189 D158 -0.92694 0.00012 0.00967 0.00613 0.01452 -0.91243 D159 1.72915 -0.00003 -0.00576 0.00408 -0.00188 1.72727 D160 0.93202 0.00097 0.02735 0.01698 0.04574 0.97776 D161 -1.73573 0.00128 0.03621 0.00782 0.04538 -1.69036 D162 -0.85482 -0.00091 -0.01935 -0.01072 -0.03139 -0.88621 D163 1.71408 -0.00164 -0.03874 -0.00945 -0.04936 1.66472 D164 0.89670 -0.00113 -0.03764 -0.03051 -0.06742 0.82928 D165 -1.69103 -0.00049 -0.00147 -0.01464 -0.01696 -1.70799 Item Value Threshold Converged? Maximum Force 0.006513 0.000450 NO RMS Force 0.001821 0.000300 NO Maximum Displacement 0.395744 0.001800 NO RMS Displacement 0.065502 0.001200 NO Predicted change in Energy=-1.435197D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.023291 0.195607 1.303881 2 16 0 0.742861 -0.608510 -1.399513 3 52 0 0.821323 0.036509 4.914895 4 6 0 -0.645424 0.343505 -2.234226 5 48 0 3.691480 -0.031247 5.505022 6 6 0 -0.760873 0.007410 -3.697868 7 48 0 -0.597618 2.545224 5.416925 8 8 0 -2.094724 -0.162476 -4.054780 9 48 0 -0.667085 -2.460055 5.204239 10 8 0 0.157975 -0.103410 -4.513105 11 52 0 3.973175 0.108078 1.190479 12 52 0 -0.419325 2.774752 1.069347 13 1 0 -1.582001 0.122001 -1.726714 14 52 0 -0.512884 -2.419524 1.034641 15 1 0 -0.430166 1.408376 -2.120626 16 52 0 5.372495 2.289317 5.583149 17 1 0 -2.178556 -0.346528 -5.011994 18 52 0 5.299228 -2.409014 5.404021 19 48 0 4.652153 -2.343542 2.511669 20 48 0 4.747293 2.434005 2.682068 21 52 0 -3.441741 2.831311 5.200249 22 52 0 0.677319 5.115444 5.446146 23 52 0 0.527639 -5.080420 5.084543 24 52 0 -3.533460 -2.641828 5.021388 25 48 0 1.219137 4.574869 2.589004 26 48 0 -2.951629 2.262309 2.314915 27 48 0 -3.106308 -1.912185 2.172385 28 48 0 1.124333 -4.434735 2.279216 29 48 0 3.425663 4.357400 5.295655 30 48 0 3.304723 -4.400324 4.989573 31 52 0 4.008118 5.192459 2.495596 32 52 0 3.884997 -5.072325 2.145486 33 48 0 -4.208206 0.121492 4.793652 34 52 0 -4.948201 0.247056 1.812683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.834359 0.000000 3 Te 3.620155 6.347752 0.000000 4 C 3.914675 1.878939 7.304486 0.000000 5 Cd 4.981995 7.529953 2.930980 8.879477 0.000000 6 C 5.313770 2.814783 8.756933 1.506166 10.223410 7 Cd 5.006513 7.629335 2.925591 7.961781 5.004231 8 O 6.210112 3.911684 9.433875 2.381366 11.175293 9 Cd 5.012255 7.001836 2.920942 7.949287 4.998666 10 O 5.888592 3.208064 9.452344 2.457331 10.623264 11 Te 2.953360 4.201963 4.879607 5.754605 4.325972 12 Te 2.964479 4.346540 4.881129 4.108002 6.666900 13 H 3.997184 2.458799 7.063586 1.088030 8.951597 14 Te 3.044870 3.283561 4.782110 4.282217 6.585199 15 H 3.912875 2.442094 7.276455 1.092333 8.786978 16 Te 6.450684 8.865014 5.121999 10.055489 2.866519 17 H 7.101832 4.653314 10.377336 3.246943 12.048416 18 Te 6.471386 8.383936 5.125569 10.062706 2.872078 19 Cd 4.590716 5.795709 5.110322 7.603161 3.902533 20 Cd 4.558291 6.477012 5.113389 7.590885 3.893748 21 Te 6.485763 8.538157 5.105493 8.323460 7.692202 22 Te 6.440718 8.923620 5.108674 9.138335 5.964650 23 Te 6.509649 7.879548 5.128156 9.184737 5.973344 24 Te 6.529538 7.978050 5.113605 8.360436 7.697324 25 Cd 4.568132 6.557631 5.115148 6.681659 5.985979 26 Cd 4.592759 5.973930 5.094041 5.449319 7.718036 27 Cd 4.717062 5.410557 5.171562 5.528319 7.800918 28 Cd 4.733028 5.321519 5.199100 6.806964 6.032145 29 Cd 6.247093 8.756881 5.059414 9.454322 4.401671 30 Cd 6.317582 7.858843 5.085109 9.502149 4.416345 31 Te 5.941204 7.712653 6.526293 8.218213 6.036887 32 Te 6.053823 6.508893 6.569315 8.308899 6.061056 33 Cd 6.289081 7.962490 5.031707 7.882497 7.933121 34 Te 5.993350 6.590780 6.554041 5.907679 9.399729 6 7 8 9 10 6 C 0.000000 7 Cd 9.462906 0.000000 8 O 1.391189 9.964244 0.000000 9 Cd 9.238218 5.010278 9.646059 0.000000 10 O 1.233359 10.304935 2.299609 10.033009 0.000000 11 Te 6.805680 6.685407 8.025294 6.651134 6.865229 12 Te 5.522787 4.357282 6.139295 6.675471 6.307208 13 H 2.138417 7.607405 2.400771 7.452664 3.292765 14 Te 5.324297 6.622712 5.787805 4.172645 6.049126 15 H 2.135361 7.624640 2.996545 8.287009 2.890565 16 Te 11.356168 5.977906 12.436250 7.692634 11.612524 17 H 1.965204 10.937273 0.978346 10.541487 2.401536 18 Te 11.198585 7.701781 12.214187 5.969874 11.406038 19 Cd 8.566573 7.739550 9.664142 5.963035 8.635004 20 Cd 8.771079 6.004988 9.946860 7.721959 8.903418 21 Te 9.712772 2.866676 9.820019 5.974721 10.766605 22 Te 10.572294 2.869206 11.216428 7.697670 11.255792 23 Te 10.231178 7.715383 10.704680 2.882361 10.817677 24 Te 9.525288 5.973368 9.518086 2.877948 10.534553 25 Cd 8.019157 3.926473 8.807041 7.738698 8.570433 26 Cd 6.785097 3.904341 6.869271 5.988995 7.866901 27 Cd 6.606495 6.057150 6.546936 3.929645 7.656565 28 Cd 7.681938 7.844116 8.290599 3.957814 8.113560 29 Cd 10.832033 4.414235 11.761572 7.952146 11.260035 30 Cd 10.555984 7.978191 11.354017 4.425605 10.893410 31 Te 9.380139 6.062575 10.432039 9.367776 9.591232 32 Te 9.029540 9.424606 9.914988 6.074649 9.105913 33 Cd 9.165316 4.393096 9.101768 4.401421 10.282501 34 Te 6.925122 6.099157 6.537367 6.095823 8.137042 11 12 13 14 15 11 Te 0.000000 12 Te 5.140027 0.000000 13 H 6.274568 4.025775 0.000000 14 Te 5.151484 5.195234 3.902235 0.000000 15 H 5.660707 3.470307 1.771060 4.961387 0.000000 16 Te 5.100141 7.359024 10.319708 8.803397 9.684785 17 H 8.747636 7.058328 3.371714 6.605570 3.807436 18 Te 5.084103 8.852269 10.227646 7.271330 10.198957 19 Cd 2.866530 7.348273 7.931423 5.372615 7.833582 20 Cd 2.869500 5.423183 8.052496 7.344401 7.136096 21 Te 8.858624 5.118842 7.666930 7.314490 8.042980 22 Te 7.351671 5.083093 9.027122 8.812133 8.498524 23 Te 7.345472 8.872557 8.826607 4.956285 9.743527 24 Te 8.864954 7.392956 7.548763 5.006740 8.777411 25 Cd 5.430729 2.869553 6.804398 7.371396 5.909948 26 Cd 7.338800 2.868206 4.774052 5.431955 5.173104 27 Cd 7.427293 5.513978 4.654503 2.877099 6.051265 28 Cd 5.471599 7.471503 6.643460 2.879327 7.477768 29 Cd 5.933715 5.928776 9.608797 8.921608 8.863711 30 Cd 5.933433 8.984343 9.457273 5.842874 9.911877 31 Te 5.249331 5.242303 8.647941 8.973078 7.438222 32 Te 5.268434 9.014537 8.477206 5.254778 8.878053 33 Cd 8.939688 5.938506 7.029376 5.851694 7.983538 34 Te 8.944127 5.239515 4.886131 5.233357 6.101822 16 17 18 19 20 16 Te 0.000000 17 H 13.274905 0.000000 18 Te 4.702315 12.987089 0.000000 19 Cd 5.605021 10.356261 2.964573 0.000000 20 Cd 2.971208 10.719018 5.582875 4.781531 0.000000 21 Te 8.839181 10.769596 10.193482 9.975905 8.576675 22 Te 5.481828 12.139269 8.830701 8.946895 5.603117 23 Te 8.833700 11.474897 5.477822 5.578690 8.946728 24 Te 10.195479 10.381373 8.844036 8.566908 9.990363 25 Cd 5.607053 9.671589 8.564233 7.723729 4.127935 26 Cd 8.942769 7.815834 9.971985 8.892136 7.709584 27 Cd 10.058629 7.411296 9.019054 7.777846 8.990450 28 Cd 8.612533 8.988006 5.594435 4.107631 7.776099 29 Cd 2.854781 12.640484 7.021847 7.359176 3.503853 30 Cd 7.027041 12.104997 2.848707 3.490835 7.356197 31 Te 4.452274 11.194607 8.240649 7.563488 2.861856 32 Te 8.259778 10.503778 4.439744 2.858124 7.574725 33 Cd 9.854572 10.024430 9.857347 9.475747 9.487226 34 Te 11.176046 7.389147 11.178650 9.968278 9.977032 21 22 23 24 25 21 Te 0.000000 22 Te 4.716395 0.000000 23 Te 8.852393 10.203372 0.000000 24 Te 5.476829 8.836648 4.737430 0.000000 25 Cd 5.619820 2.957879 9.996524 8.976881 0.000000 26 Cd 2.981463 5.578015 8.584394 5.631526 4.776856 27 Cd 5.637485 8.626756 5.632401 2.971810 7.808004 28 Cd 9.065147 10.071503 2.939866 5.694652 9.015427 29 Cd 7.035573 2.854938 9.874996 9.873895 3.498859 30 Cd 9.892204 9.882385 2.860724 7.060741 9.521895 31 Te 8.269858 4.450382 11.151162 11.163829 2.858069 32 Te 11.201791 11.179185 4.462058 8.319352 10.018576 33 Cd 2.845332 7.016670 7.040790 2.853608 7.358606 34 Te 4.519225 8.279476 8.310950 4.543449 7.574213 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.179790 0.000000 28 Cd 7.839971 4.926763 0.000000 29 Cd 7.344663 9.577534 9.575837 0.000000 30 Cd 9.522941 7.431601 3.478695 8.763905 0.000000 31 Te 7.553576 10.059597 10.052159 2.979414 9.936607 32 Te 10.028211 7.672389 2.836489 9.952601 2.979451 33 Cd 3.508022 3.495863 7.451010 8.744762 8.770935 34 Te 2.880934 2.860818 7.681958 9.957289 9.990071 31 32 33 34 31 Te 0.000000 32 Te 10.271491 0.000000 33 Cd 9.924905 9.974389 0.000000 34 Te 10.253732 10.316586 3.074009 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.064316 -0.030934 2.073658 2 16 0 -0.702551 0.870374 4.684000 3 52 0 0.143557 -0.042637 -1.540506 4 6 0 -2.119254 -0.132050 5.404076 5 48 0 3.053625 0.184569 -1.806069 6 6 0 -2.422857 0.259316 6.826466 7 48 0 -1.056852 -2.657233 -2.071532 8 8 0 -3.796731 0.358088 7.021711 9 48 0 -1.446525 2.337615 -2.121836 10 8 0 -1.612619 0.464646 7.733399 11 52 0 2.842284 0.251776 2.514215 12 52 0 -1.369200 -2.685193 2.274450 13 1 0 -3.002321 0.006191 4.783680 14 52 0 -1.773366 2.488769 2.035241 15 1 0 -1.829668 -1.184732 5.369545 16 52 0 4.866758 -2.023785 -1.576601 17 1 0 -4.001428 0.577858 7.952818 18 52 0 4.495362 2.663340 -1.645087 19 48 0 3.523198 2.682253 1.155490 20 48 0 3.919961 -2.082055 1.239116 21 52 0 -3.885004 -3.116691 -2.162563 22 52 0 0.362762 -5.138578 -1.826652 23 52 0 -0.430831 5.032388 -2.001139 24 52 0 -4.320516 2.341685 -2.272640 25 48 0 0.537626 -4.440214 1.042278 26 48 0 -3.766350 -2.392097 0.727074 27 48 0 -4.183237 1.765932 0.639629 28 48 0 -0.125364 4.549384 0.882645 29 48 0 3.025561 -4.198791 -1.405968 30 48 0 2.351990 4.537843 -1.559465 31 52 0 3.328725 -4.871743 1.480576 32 52 0 2.558716 5.369149 1.294186 33 48 0 -4.852351 -0.446895 -1.982724 34 52 0 -5.923338 -0.490034 0.898362 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0114101 0.0113591 0.0079918 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3265.7849232114 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. Warning! Te atom 22 may be hypervalent but has no d functions. Warning! Te atom 23 may be hypervalent but has no d functions. Warning! Te atom 31 may be hypervalent but has no d functions. Warning! Te atom 32 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12113 LenP2D= 29703. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5015 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.119733630 A.U. after 16 cycles Convg = 0.4786D-08 -V/T = 2.2243 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7531, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12113 LenP2D= 29703. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000804093 0.002149847 0.001243728 2 16 0.005106716 -0.002947698 -0.001011947 3 52 0.000168809 -0.000048366 0.000019432 4 6 -0.001441132 0.000880367 0.002302649 5 48 -0.000781816 -0.000114379 0.001735217 6 6 -0.002730319 -0.003162674 -0.000863520 7 48 0.001175101 -0.000578730 0.001671226 8 8 0.000025425 0.001805577 0.005469110 9 48 0.000804276 0.000324046 0.001395835 10 8 0.002829849 0.000988896 -0.003472862 11 52 0.000573611 0.000066519 -0.003157609 12 52 -0.000464978 0.000617529 -0.002807761 13 1 -0.002346148 0.000475469 0.000953261 14 52 -0.001464032 -0.000957755 -0.002143674 15 1 0.000115622 0.002330348 0.000454954 16 52 0.000054098 -0.001228231 0.002087214 17 1 -0.000590447 -0.001405277 -0.005993984 18 52 0.000110506 0.001182383 0.002618259 19 48 0.000790973 0.003026243 0.000802909 20 48 0.000174943 -0.001938140 0.001149008 21 52 0.000033536 0.000435478 0.000660476 22 52 -0.001913835 -0.000398173 0.002665453 23 52 -0.002267170 0.000564137 0.003043705 24 52 0.000593673 -0.000698182 0.000472452 25 48 -0.001550300 -0.000679661 0.000605476 26 48 0.000630731 -0.000081803 0.001369251 27 48 -0.000779857 0.000403768 0.001539163 28 48 -0.001627821 -0.000194015 -0.000192730 29 48 0.000995304 0.000936581 0.000316283 30 48 0.000829632 -0.000971271 0.000900858 31 52 0.001428468 0.002120080 -0.005114784 32 52 0.001844974 -0.002940614 -0.005839256 33 48 -0.002123052 0.000260759 -0.002772560 34 52 0.000990567 -0.000223058 -0.000105233 ------------------------------------------------------------------- Cartesian Forces: Max 0.005993984 RMS 0.001919926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006180746 RMS 0.001151113 Search for a local minimum. Step number 16 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.29D-02 DEPred=-1.44D-02 R= 8.98D-01 SS= 1.41D+00 RLast= 8.24D-01 DXNew= 2.5227D+00 2.4730D+00 Trust test= 8.98D-01 RLast= 8.24D-01 DXMaxT set to 2.47D+00 ITU= 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00315 0.00429 0.00639 0.00817 Eigenvalues --- 0.00892 0.00900 0.01357 0.01382 0.01423 Eigenvalues --- 0.01438 0.01677 0.02082 0.02234 0.02307 Eigenvalues --- 0.02347 0.02405 0.02542 0.02688 0.02774 Eigenvalues --- 0.03136 0.03272 0.03707 0.04041 0.04605 Eigenvalues --- 0.04941 0.05301 0.05551 0.05643 0.05816 Eigenvalues --- 0.05932 0.06224 0.06303 0.06597 0.06677 Eigenvalues --- 0.06685 0.06742 0.06820 0.06839 0.06944 Eigenvalues --- 0.07040 0.07068 0.07200 0.07267 0.07374 Eigenvalues --- 0.07476 0.07581 0.07591 0.07718 0.07768 Eigenvalues --- 0.07864 0.07919 0.07983 0.08053 0.08189 Eigenvalues --- 0.08326 0.08351 0.08395 0.08480 0.08518 Eigenvalues --- 0.08816 0.09008 0.09271 0.09701 0.09785 Eigenvalues --- 0.10509 0.10642 0.11293 0.11473 0.11749 Eigenvalues --- 0.11776 0.11967 0.12419 0.13521 0.13619 Eigenvalues --- 0.14132 0.14724 0.14812 0.15537 0.16176 Eigenvalues --- 0.16371 0.16845 0.16956 0.18392 0.18737 Eigenvalues --- 0.20211 0.22229 0.24942 0.26017 0.28880 Eigenvalues --- 0.32792 0.37309 0.38587 0.44376 0.56789 Eigenvalues --- 0.88583 RFO step: Lambda=-6.99329828D-03 EMin= 2.24676241D-03 Quartic linear search produced a step of 0.09265. Iteration 1 RMS(Cart)= 0.05722295 RMS(Int)= 0.00157815 Iteration 2 RMS(Cart)= 0.00189958 RMS(Int)= 0.00053444 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00053444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.35616 0.00227 -0.00541 0.03398 0.02857 5.38473 R2 6.84110 0.00257 0.00552 0.02823 0.03332 6.87442 R3 5.58104 0.00064 0.00892 0.06027 0.06846 5.64950 R4 5.60205 0.00064 0.00876 0.05920 0.06730 5.66935 R5 5.75397 0.00193 0.00132 0.04567 0.04641 5.80038 R6 3.55068 0.00452 -0.00062 0.01557 0.01495 3.56563 R7 5.53875 -0.00071 -0.00192 -0.02289 -0.02532 5.51343 R8 5.52857 -0.00065 -0.00207 -0.01436 -0.01693 5.51164 R9 5.51978 -0.00054 -0.00047 -0.00912 -0.01008 5.50970 R10 2.84624 0.00516 -0.00069 0.01445 0.01376 2.86000 R11 2.05608 0.00237 -0.00064 0.00384 0.00320 2.05927 R12 2.06421 0.00234 -0.00054 0.00523 0.00469 2.06890 R13 5.41694 0.00002 0.00493 0.03085 0.03574 5.45268 R14 5.42744 -0.00008 0.00546 0.03105 0.03647 5.46391 R15 2.62897 0.00062 0.00063 0.00246 0.00309 2.63206 R16 2.33071 0.00432 0.00011 0.00485 0.00496 2.33567 R17 5.41723 0.00069 0.00428 0.03341 0.03776 5.45500 R18 5.42201 -0.00029 0.00498 0.02555 0.03067 5.45268 R19 1.84881 0.00618 -0.00080 0.00897 0.00817 1.85698 R20 5.44687 -0.00042 0.00509 0.02406 0.02929 5.47616 R21 5.43853 0.00046 0.00390 0.02619 0.03014 5.46867 R22 5.41696 0.00018 -0.00001 -0.00218 -0.00219 5.41477 R23 5.42257 0.00014 0.00155 0.00456 0.00609 5.42866 R24 5.42267 0.00015 0.00088 0.01329 0.01426 5.43693 R25 5.42012 -0.00013 -0.00514 -0.02826 -0.03342 5.38670 R26 5.43693 0.00039 -0.00182 0.00068 -0.00112 5.43581 R27 5.44114 0.00053 0.00325 0.03533 0.03866 5.47980 R28 5.61477 0.00268 0.00055 0.08741 0.08810 5.70287 R29 5.39475 0.00083 0.01038 0.01812 0.02830 5.42305 R30 5.60223 0.00335 -0.00154 0.09016 0.08879 5.69102 R31 5.38328 0.00101 0.01030 0.01968 0.02982 5.41309 R32 5.40107 0.00305 0.00541 0.05164 0.05748 5.45855 R33 5.40812 0.00176 0.00599 0.03208 0.03856 5.44668 R34 5.63415 -0.00032 0.00397 0.05100 0.05500 5.68915 R35 5.37690 0.00086 0.00783 0.02165 0.02985 5.40675 R36 5.58958 0.00314 0.00088 0.09282 0.09394 5.68352 R37 5.39505 0.00121 0.00961 0.02216 0.03160 5.42665 R38 5.55554 0.00379 0.00112 0.09977 0.10109 5.65663 R39 5.40598 0.00132 0.01056 0.02569 0.03611 5.44210 R40 5.61591 -0.00067 0.00548 0.05114 0.05662 5.67252 R41 5.39254 0.00101 0.00866 0.02670 0.03574 5.42828 R42 5.40097 0.00161 0.00529 0.02941 0.03539 5.43636 R43 5.44418 -0.00033 0.00544 -0.01474 -0.00909 5.43508 R44 5.40616 -0.00082 0.00369 -0.02600 -0.02203 5.38413 R45 5.36019 0.00233 0.00341 0.03909 0.04315 5.40334 A1 2.77456 -0.00011 -0.00271 -0.00569 -0.00846 2.76610 A2 1.62461 -0.00020 0.00032 -0.00966 -0.00953 1.61509 A3 1.69433 0.00018 0.00107 0.00880 0.00985 1.70418 A4 1.18325 0.00017 -0.00353 -0.01606 -0.01963 1.16362 A5 1.66365 0.00017 0.00037 0.00626 0.00670 1.67035 A6 1.66092 -0.00013 0.00071 -0.00013 0.00078 1.66170 A7 1.59311 -0.00025 0.00088 0.01131 0.01232 1.60543 A8 2.10460 0.00028 0.00050 -0.00111 -0.00087 2.10372 A9 2.06584 0.00048 -0.00006 0.00402 0.00369 2.06953 A10 2.08831 -0.00071 -0.00089 -0.00700 -0.00768 2.08062 A11 1.93165 -0.00248 0.00411 0.00275 0.00686 1.93852 A12 1.71855 0.00029 0.00257 0.01665 0.01937 1.73792 A13 1.73203 0.00040 0.00174 0.01645 0.01821 1.75024 A14 1.73635 0.00036 0.00090 0.00952 0.01042 1.74677 A15 2.04904 -0.00011 -0.00136 -0.00985 -0.01179 2.03724 A16 2.04799 0.00003 -0.00077 -0.00939 -0.01058 2.03741 A17 2.05871 -0.00046 -0.00047 -0.00321 -0.00408 2.05463 A18 1.95549 0.00023 -0.00012 0.00068 0.00056 1.95605 A19 1.90249 0.00029 0.00019 0.00525 0.00543 1.90793 A20 1.87773 0.00007 0.00001 0.00260 0.00260 1.88033 A21 1.91970 -0.00018 -0.00096 -0.00650 -0.00746 1.91224 A22 1.91102 0.00006 0.00022 -0.00030 -0.00008 1.91094 A23 1.89609 -0.00049 0.00072 -0.00159 -0.00088 1.89521 A24 2.16643 -0.00005 -0.00015 -0.00165 -0.00258 2.16385 A25 2.16546 -0.00006 -0.00050 -0.00054 -0.00176 2.16370 A26 1.92079 0.00001 -0.00051 -0.00515 -0.00496 1.91584 A27 1.92842 0.00005 0.00125 0.00233 0.00216 1.93058 A28 2.22091 0.00045 -0.00008 0.00065 -0.00084 2.22006 A29 2.13381 -0.00051 -0.00018 -0.00359 -0.00519 2.12863 A30 2.15772 0.00006 -0.00027 -0.00471 -0.00560 2.15212 A31 2.15842 0.00021 0.00054 0.00409 0.00382 2.16224 A32 1.93075 -0.00040 -0.00132 -0.00649 -0.00698 1.92377 A33 1.93493 0.00014 -0.00042 -0.00681 -0.00723 1.92770 A34 2.16723 0.00018 0.00039 0.00498 0.00460 2.17183 A35 2.15941 0.00012 -0.00035 -0.00370 -0.00468 2.15473 A36 1.93133 -0.00037 -0.00056 -0.00682 -0.00641 1.92491 A37 1.81753 0.00001 0.00000 -0.01252 -0.01309 1.80444 A38 1.79823 -0.00006 -0.00052 -0.01292 -0.01407 1.78416 A39 1.97117 -0.00050 -0.00520 -0.00102 -0.00616 1.96501 A40 1.79879 0.00010 -0.00073 -0.00916 -0.01050 1.78829 A41 1.81300 0.00016 0.00020 -0.00901 -0.00927 1.80374 A42 1.96732 -0.00098 -0.00407 -0.00051 -0.00431 1.96301 A43 1.84248 0.00014 0.00121 -0.01272 -0.01198 1.83050 A44 1.85044 0.00012 0.00061 -0.01098 -0.01095 1.83949 A45 2.05447 -0.00045 -0.00392 -0.00051 -0.00403 2.05044 A46 1.45998 0.00023 0.00035 0.00531 0.00563 1.46561 A47 1.75564 0.00044 0.00680 0.02049 0.02744 1.78308 A48 1.29002 0.00047 -0.00092 0.01570 0.01478 1.30480 A49 1.46444 0.00025 0.00060 0.00630 0.00686 1.47130 A50 1.76389 0.00030 0.00676 0.01900 0.02579 1.78969 A51 1.28771 0.00069 -0.00158 0.01983 0.01813 1.30583 A52 2.11795 0.00023 0.00452 0.00598 0.01071 2.12866 A53 2.33772 -0.00224 -0.00159 -0.03937 -0.04258 2.29514 A54 1.73402 0.00200 -0.00437 0.04621 0.04274 1.77676 A55 2.12332 0.00032 0.00422 0.00542 0.00981 2.13312 A56 2.31547 -0.00204 -0.00258 -0.03741 -0.04195 2.27352 A57 1.73646 0.00182 -0.00300 0.04916 0.04724 1.78370 A58 1.46159 -0.00012 0.00080 0.00483 0.00582 1.46741 A59 1.75485 0.00119 0.00582 0.01639 0.02220 1.77705 A60 1.29141 -0.00019 0.00017 -0.00580 -0.00584 1.28557 A61 1.47851 0.00004 -0.00025 -0.00034 -0.00045 1.47806 A62 1.76132 0.00024 0.00624 0.01533 0.02182 1.78314 A63 1.29139 0.00033 -0.00083 0.01370 0.01279 1.30418 A64 1.49481 0.00029 -0.00038 0.00552 0.00517 1.49999 A65 1.75954 0.00012 0.00594 0.01410 0.02015 1.77969 A66 1.28604 0.00052 -0.00157 0.01791 0.01609 1.30213 A67 1.47289 0.00010 0.00062 0.01042 0.01116 1.48404 A68 1.75118 0.00116 0.00581 0.01614 0.02190 1.77308 A69 1.28672 -0.00041 -0.00009 -0.00523 -0.00564 1.28108 A70 2.11952 0.00024 0.00408 0.00331 0.00732 2.12684 A71 2.31234 -0.00207 -0.00190 -0.03899 -0.04256 2.26978 A72 1.74247 0.00185 -0.00335 0.04967 0.04760 1.79006 A73 2.13093 0.00103 0.00314 0.00924 0.01240 2.14334 A74 2.29313 -0.00024 -0.00502 -0.01942 -0.02492 2.26821 A75 1.76021 -0.00059 0.00124 0.02025 0.02160 1.78181 A76 2.05485 0.00057 0.00214 0.00442 0.00656 2.06142 A77 2.29658 -0.00027 -0.00484 -0.01636 -0.02161 2.27498 A78 1.78576 -0.00018 0.00110 0.02202 0.02322 1.80898 A79 2.03843 -0.00035 0.00344 -0.00010 0.00337 2.04179 A80 2.33278 -0.00204 -0.00071 -0.03805 -0.04018 2.29259 A81 1.76518 0.00219 -0.00541 0.04848 0.04417 1.80935 A82 2.57463 -0.00104 -0.01576 -0.03751 -0.05309 2.52154 A83 2.56997 -0.00076 -0.01513 -0.03421 -0.04921 2.52076 A84 1.61244 0.00048 0.00427 -0.00760 -0.00565 1.60679 A85 1.61139 0.00061 0.00434 -0.00354 -0.00120 1.61019 A86 2.58138 -0.00266 -0.01317 -0.03840 -0.05115 2.53022 A87 1.63068 0.00017 0.00358 0.00443 0.00730 1.63799 D1 1.85647 -0.00069 0.00645 -0.05949 -0.05307 1.80340 D2 -2.44562 -0.00088 0.00514 -0.07492 -0.06956 -2.51517 D3 -0.32780 -0.00061 0.00585 -0.07655 -0.07083 -0.39863 D4 1.75253 -0.00146 0.00478 -0.08626 -0.08156 1.67097 D5 1.99150 -0.00027 -0.00092 -0.02106 -0.02193 1.96956 D6 -2.20236 -0.00020 -0.00126 -0.02249 -0.02365 -2.22601 D7 -0.09789 -0.00047 -0.00102 -0.01836 -0.01931 -0.11719 D8 0.01705 -0.00002 0.00044 -0.00276 -0.00238 0.01467 D9 2.10638 0.00005 0.00010 -0.00419 -0.00410 2.10228 D10 -2.07233 -0.00022 0.00034 -0.00007 0.00025 -2.07209 D11 -2.10236 -0.00031 -0.00024 -0.00263 -0.00273 -2.10509 D12 -0.01303 -0.00024 -0.00058 -0.00406 -0.00445 -0.01748 D13 2.09144 -0.00051 -0.00034 0.00006 -0.00010 2.09134 D14 2.08773 0.00045 0.00051 0.00311 0.00346 2.09119 D15 -2.10612 0.00051 0.00017 0.00168 0.00174 -2.10438 D16 -0.00165 0.00024 0.00041 0.00580 0.00609 0.00443 D17 -1.78651 -0.00010 -0.00066 0.00473 0.00414 -1.78237 D18 2.43562 0.00047 0.00534 0.01611 0.02142 2.45704 D19 1.01827 -0.00023 -0.00333 -0.00301 -0.00633 1.01194 D20 -1.04278 0.00034 0.00267 0.00837 0.01095 -1.03183 D21 2.74979 -0.00023 -0.00218 0.00047 -0.00147 2.74832 D22 0.68874 0.00034 0.00383 0.01185 0.01581 0.70455 D23 -0.62834 -0.00010 -0.00453 -0.01993 -0.02468 -0.65302 D24 -2.68939 0.00046 0.00148 -0.00855 -0.00740 -2.69679 D25 -2.39830 -0.00019 -0.00467 -0.00270 -0.00724 -2.40554 D26 1.82965 0.00078 0.00006 0.00507 0.00511 1.83476 D27 1.04234 -0.00009 -0.00259 -0.00184 -0.00443 1.03791 D28 -1.01290 0.00088 0.00214 0.00593 0.00792 -1.00498 D29 -0.69072 -0.00026 -0.00355 -0.00892 -0.01262 -0.70335 D30 -2.74596 0.00072 0.00118 -0.00115 -0.00027 -2.74623 D31 2.69043 -0.00055 -0.00127 0.01024 0.00919 2.69963 D32 0.63519 0.00043 0.00346 0.01802 0.02155 0.65674 D33 -2.08599 -0.00097 -0.00217 -0.02093 -0.02312 -2.10911 D34 2.00490 -0.00059 0.00143 -0.00728 -0.00620 1.99871 D35 1.09285 -0.00069 -0.00135 -0.01081 -0.01189 1.08095 D36 -1.09944 -0.00031 0.00225 0.00284 0.00503 -1.09441 D37 2.78136 -0.00059 -0.00046 0.00285 0.00289 2.78425 D38 0.58908 -0.00021 0.00314 0.01650 0.01981 0.60888 D39 -0.59450 -0.00033 -0.00261 -0.01655 -0.01909 -0.61359 D40 -2.78679 0.00005 0.00099 -0.00290 -0.00217 -2.78895 D41 3.07436 0.00010 -0.00020 0.00501 0.00481 3.07917 D42 -1.07998 0.00022 -0.00137 0.00088 -0.00049 -1.08047 D43 0.97304 -0.00016 -0.00041 0.00326 0.00286 0.97590 D44 1.41913 -0.00028 -0.00307 -0.01514 -0.01818 1.40095 D45 -1.43318 0.00019 0.00309 0.01978 0.02285 -1.41032 D46 -0.41466 -0.00087 -0.00621 -0.04100 -0.04690 -0.46156 D47 3.01622 -0.00040 -0.00005 -0.00607 -0.00587 3.01035 D48 -3.02554 0.00031 -0.00076 0.00277 0.00183 -3.02372 D49 0.40533 0.00078 0.00541 0.03769 0.04286 0.44819 D50 1.43245 -0.00034 -0.00269 -0.01983 -0.02250 1.40996 D51 -1.39583 0.00025 0.00234 0.01123 0.01358 -1.38224 D52 -3.02487 0.00019 0.00094 0.00611 0.00687 -3.01800 D53 0.43004 0.00078 0.00596 0.03717 0.04294 0.47299 D54 -0.41729 -0.00085 -0.00464 -0.03984 -0.04439 -0.46167 D55 3.03762 -0.00026 0.00038 -0.00879 -0.00831 3.02931 D56 1.42672 -0.00014 -0.00130 -0.01184 -0.01313 1.41360 D57 -1.45285 0.00025 0.00159 0.01747 0.01907 -1.43378 D58 -0.40132 -0.00069 -0.00459 -0.03388 -0.03836 -0.43968 D59 3.00229 -0.00030 -0.00171 -0.00457 -0.00617 2.99612 D60 -3.00922 0.00039 0.00114 0.01219 0.01327 -2.99595 D61 0.39439 0.00078 0.00402 0.04150 0.04546 0.43985 D62 2.38125 0.00027 0.00529 0.02070 0.02599 2.40724 D63 -0.77043 -0.00068 -0.01004 -0.04829 -0.05833 -0.82876 D64 0.26227 -0.00013 0.00581 0.01809 0.02390 0.28617 D65 -2.88941 -0.00108 -0.00952 -0.05090 -0.06042 -2.94983 D66 -1.82008 0.00055 0.00537 0.02418 0.02955 -1.79053 D67 1.31142 -0.00040 -0.00996 -0.04481 -0.05477 1.25665 D68 -1.14245 -0.00004 0.00114 0.01625 0.01760 -1.12485 D69 0.11898 0.00042 -0.00085 0.03007 0.02943 0.14841 D70 1.74486 -0.00045 -0.00429 -0.01385 -0.01799 1.72687 D71 3.00630 0.00000 -0.00628 -0.00003 -0.00616 3.00013 D72 1.13028 0.00023 -0.00135 -0.01301 -0.01460 1.11568 D73 -0.12837 -0.00049 0.00125 -0.03169 -0.03063 -0.15899 D74 -1.75721 0.00065 0.00402 0.01727 0.02114 -1.73607 D75 -3.01585 -0.00007 0.00663 -0.00141 0.00511 -3.01074 D76 3.10291 -0.00023 -0.00348 -0.01073 -0.01410 3.08881 D77 -0.02918 0.00066 0.01095 0.05418 0.06502 0.03583 D78 -1.13541 0.00031 0.00049 0.01895 0.01923 -1.11617 D79 0.12797 -0.00012 -0.00016 0.01123 0.01070 0.13867 D80 1.72855 -0.00013 -0.00374 -0.00689 -0.01082 1.71774 D81 2.99193 -0.00056 -0.00438 -0.01462 -0.01935 2.97258 D82 1.12112 0.00008 -0.00054 -0.01139 -0.01220 1.10892 D83 -0.14508 -0.00024 0.00125 -0.02302 -0.02181 -0.16689 D84 -1.74271 0.00055 0.00381 0.01614 0.01986 -1.72285 D85 -3.00891 0.00024 0.00561 0.00451 0.01025 -2.99866 D86 -1.14196 -0.00029 -0.00027 0.00636 0.00635 -1.13560 D87 0.12271 0.00030 -0.00269 0.02402 0.02132 0.14403 D88 1.76731 -0.00058 -0.00282 -0.01947 -0.02221 1.74510 D89 3.03198 0.00000 -0.00524 -0.00181 -0.00724 3.02474 D90 1.16889 -0.00032 0.00033 -0.01884 -0.01832 1.15057 D91 -0.09282 0.00026 0.00120 -0.01317 -0.01161 -0.10443 D92 -1.74162 -0.00004 0.00277 0.00547 0.00843 -1.73319 D93 -3.00333 0.00055 0.00364 0.01114 0.01514 -2.98819 D94 -1.63622 0.00097 0.00340 0.01242 0.01536 -1.62085 D95 0.95315 0.00163 -0.00166 0.06337 0.06009 1.01324 D96 0.30186 0.00070 0.00041 -0.01002 -0.01059 0.29127 D97 2.89123 0.00135 -0.00465 0.04093 0.03414 2.92537 D98 1.63812 -0.00075 -0.00310 -0.00799 -0.01053 1.62759 D99 -0.91496 -0.00165 0.00098 -0.06833 -0.06555 -0.98052 D100 -0.31187 -0.00052 -0.00049 0.01409 0.01461 -0.29725 D101 -2.86495 -0.00142 0.00359 -0.04626 -0.04041 -2.90536 D102 -1.63561 0.00057 0.00268 0.00415 0.00639 -1.62922 D103 0.91692 0.00129 -0.00105 0.05629 0.05390 0.97082 D104 0.30783 0.00041 0.00073 -0.01146 -0.01162 0.29620 D105 2.86036 0.00113 -0.00300 0.04068 0.03588 2.89624 D106 1.62193 -0.00027 -0.00368 0.00027 -0.00344 1.61850 D107 -0.96270 -0.00067 -0.00270 -0.03311 -0.03507 -0.99777 D108 -0.31268 -0.00006 -0.00114 0.01602 0.01545 -0.29723 D109 -2.89731 -0.00046 -0.00016 -0.01735 -0.01618 -2.91349 D110 -1.65738 0.00012 0.00377 0.00707 0.01085 -1.64653 D111 0.82219 0.00035 0.00120 0.03669 0.03731 0.85950 D112 0.40269 0.00011 0.00312 -0.01670 -0.01408 0.38861 D113 2.88226 0.00034 0.00056 0.01292 0.01238 2.89464 D114 1.66679 -0.00059 -0.00315 -0.01710 -0.01985 1.64694 D115 -0.80023 -0.00107 0.00424 -0.05863 -0.05344 -0.85367 D116 -0.38902 -0.00059 -0.00279 0.00767 0.00571 -0.38331 D117 -2.85604 -0.00108 0.00460 -0.03386 -0.02787 -2.88392 D118 -0.42559 0.00020 0.00012 -0.01371 -0.01370 -0.43929 D119 2.28933 -0.00018 -0.00347 0.00798 0.00471 2.29404 D120 -2.22286 -0.00011 -0.00709 -0.03082 -0.03820 -2.26106 D121 0.49205 -0.00049 -0.01067 -0.00912 -0.01978 0.47227 D122 0.30738 -0.00025 0.01017 -0.04293 -0.03282 0.27456 D123 1.70632 -0.00004 0.00824 -0.04016 -0.03183 1.67449 D124 0.43746 -0.00045 -0.00008 0.00776 0.00769 0.44514 D125 -2.31130 0.00014 0.00363 -0.00763 -0.00417 -2.31547 D126 2.24244 -0.00034 0.00712 0.02225 0.02950 2.27193 D127 -0.50632 0.00025 0.01082 0.00686 0.01764 -0.48868 D128 -0.28742 0.00055 -0.01203 0.05089 0.03893 -0.24849 D129 -1.68786 0.00021 -0.01024 0.04547 0.03515 -1.65271 D130 -0.93156 -0.00345 0.00478 -0.10054 -0.09535 -1.02691 D131 1.73875 -0.00301 0.00216 -0.06043 -0.05884 1.67991 D132 0.91218 0.00330 -0.00162 0.10842 0.10623 1.01841 D133 -1.72980 0.00262 0.00019 0.06173 0.06240 -1.66740 D134 -0.42453 -0.00026 0.00038 -0.01425 -0.01364 -0.43817 D135 2.30138 -0.00002 -0.00237 0.00014 -0.00198 2.29940 D136 -2.22021 -0.00158 -0.00547 -0.03104 -0.03626 -2.25647 D137 0.50570 -0.00134 -0.00823 -0.01664 -0.02460 0.48110 D138 0.34106 0.00083 0.00317 0.00715 0.01019 0.35125 D139 1.74230 0.00027 0.00220 0.00563 0.00766 1.74996 D140 0.42783 -0.00030 0.00055 0.00918 0.00990 0.43772 D141 -2.28493 0.00022 0.00360 -0.00623 -0.00276 -2.28769 D142 2.22496 -0.00011 0.00730 0.02322 0.03088 2.25584 D143 -0.48780 0.00041 0.01035 0.00781 0.01823 -0.46957 D144 -0.29466 0.00015 -0.01046 0.03945 0.02903 -0.26563 D145 -1.71188 0.00011 -0.00810 0.04143 0.03319 -1.67870 D146 -0.40004 0.00044 0.00103 -0.00479 -0.00375 -0.40378 D147 2.26297 -0.00048 -0.00359 -0.00163 -0.00534 2.25762 D148 -2.19096 0.00048 -0.00550 -0.01530 -0.02101 -2.21197 D149 0.47205 -0.00044 -0.01013 -0.01214 -0.02261 0.44944 D150 0.29051 -0.00046 0.01275 -0.04734 -0.03466 0.25586 D151 1.72444 -0.00006 0.01022 -0.04180 -0.03157 1.69287 D152 0.38612 0.00036 -0.00185 0.01656 0.01443 0.40054 D153 -2.26548 0.00031 0.00227 0.00659 0.00871 -2.25677 D154 2.17512 0.00162 0.00409 0.03110 0.03484 2.20997 D155 -0.47648 0.00157 0.00821 0.02114 0.02913 -0.44734 D156 -0.35850 -0.00089 -0.00362 -0.00606 -0.00955 -0.36805 D157 -1.77189 -0.00052 -0.00241 -0.01073 -0.01292 -1.78480 D158 -0.91243 -0.00302 0.00135 -0.09893 -0.09715 -1.00958 D159 1.72727 -0.00252 -0.00017 -0.05972 -0.06040 1.66687 D160 0.97776 0.00052 0.00424 0.05046 0.05475 1.03252 D161 -1.69036 -0.00020 0.00420 0.02202 0.02697 -1.66338 D162 -0.88621 -0.00032 -0.00291 -0.05182 -0.05482 -0.94103 D163 1.66472 0.00011 -0.00457 -0.02800 -0.03319 1.63153 D164 0.82928 0.00311 -0.00625 0.09389 0.08739 0.91667 D165 -1.70799 0.00311 -0.00157 0.06466 0.06352 -1.64447 Item Value Threshold Converged? Maximum Force 0.006181 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.367558 0.001800 NO RMS Displacement 0.057678 0.001200 NO Predicted change in Energy=-4.536097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.042898 0.235084 1.304762 2 16 0 0.780814 -0.579437 -1.413212 3 52 0 0.823479 0.045029 4.930948 4 6 0 -0.684102 0.275911 -2.239405 5 48 0 3.665452 -0.040303 5.585315 6 6 0 -0.792686 -0.073856 -3.707871 7 48 0 -0.579002 2.538440 5.499005 8 8 0 -2.120431 -0.303662 -4.060349 9 48 0 -0.664925 -2.445045 5.222436 10 8 0 0.115404 -0.069074 -4.546325 11 52 0 4.028632 0.145020 1.182625 12 52 0 -0.413634 2.848268 1.080389 13 1 0 -1.603136 -0.008584 -1.727614 14 52 0 -0.520012 -2.384865 0.966260 15 1 0 -0.544185 1.356285 -2.130633 16 52 0 5.369215 2.286513 5.679398 17 1 0 -2.193763 -0.483209 -5.023690 18 52 0 5.283737 -2.432473 5.448452 19 48 0 4.672617 -2.315721 2.501865 20 48 0 4.770422 2.451475 2.726175 21 52 0 -3.438302 2.842379 5.244386 22 52 0 0.697840 5.125344 5.556737 23 52 0 0.516062 -5.087151 5.073667 24 52 0 -3.544529 -2.618677 4.993580 25 48 0 1.235579 4.614326 2.642067 26 48 0 -2.921025 2.313104 2.326201 27 48 0 -3.100762 -1.860228 2.123310 28 48 0 1.117478 -4.425193 2.217040 29 48 0 3.480308 4.430256 5.411249 30 48 0 3.330426 -4.480367 5.005752 31 52 0 4.037891 5.220768 2.407063 32 52 0 3.896561 -5.042977 1.950983 33 48 0 -4.272433 0.149769 4.754352 34 52 0 -4.896888 0.313849 1.717083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.849476 0.000000 3 Te 3.637786 6.374962 0.000000 4 C 3.942755 1.886848 7.330762 0.000000 5 Cd 5.027600 7.588886 2.917582 8.957950 0.000000 6 C 5.347084 2.827893 8.789500 1.513446 10.307252 7 Cd 5.052493 7.703831 2.916632 8.063069 4.967168 8 O 6.251505 3.937082 9.467397 2.390561 11.250984 9 Cd 5.044594 7.042903 2.915610 7.942484 4.966551 10 O 5.931945 3.243399 9.504372 2.465786 10.735632 11 Te 2.989588 4.220371 4.932841 5.825572 4.421530 12 Te 3.000093 4.403852 4.920914 4.208468 6.728829 13 H 4.031895 2.471425 7.087156 1.089721 9.013210 14 Te 3.069431 3.257853 4.840258 4.169286 6.659636 15 H 3.946880 2.453026 7.311348 1.094813 8.899852 16 Te 6.485585 8.920325 5.123294 10.168215 2.885434 17 H 7.144314 4.678987 10.415258 3.256928 12.127554 18 Te 6.501595 8.413827 5.128326 10.102158 2.891376 19 Cd 4.595054 5.786937 5.127324 7.608590 3.962269 20 Cd 4.563686 6.499070 5.121558 7.690377 3.950265 21 Te 6.511512 8.592635 5.107464 8.377321 7.673944 22 Te 6.489453 9.007308 5.120253 9.284751 5.957469 23 Te 6.542812 7.903745 5.143359 9.147888 5.970855 24 Te 6.541851 7.994628 5.116517 8.299202 7.679973 25 Cd 4.582933 6.605095 5.127112 6.807040 6.019349 26 Cd 4.590664 6.004467 5.094132 5.477111 7.716348 27 Cd 4.714899 5.405002 5.187726 5.425553 7.815322 28 Cd 4.749315 5.299236 5.237806 6.723538 6.088079 29 Cd 6.356388 8.885806 5.149722 9.650565 4.477775 30 Cd 6.416042 7.932268 5.173933 9.551488 4.490245 31 Te 5.919636 7.671077 6.594748 8.266710 6.157830 32 Te 6.034809 6.399131 6.649197 8.175108 6.187772 33 Cd 6.337168 8.006616 5.100047 7.861595 7.983524 34 Te 5.954601 6.544693 6.566871 5.779516 9.402250 6 7 8 9 10 6 C 0.000000 7 Cd 9.572686 0.000000 8 O 1.392824 10.091323 0.000000 9 Cd 9.240631 4.991893 9.637122 0.000000 10 O 1.235983 10.401441 2.300035 10.083791 0.000000 11 Te 6.870951 6.752029 8.093273 6.712525 6.941186 12 Te 5.622270 4.432551 6.266977 6.725984 6.360084 13 H 2.140679 7.730473 2.407554 7.424270 3.301843 14 Te 5.221362 6.692398 5.670939 4.259067 6.012923 15 H 2.143534 7.720756 2.993958 8.278425 2.881366 16 Te 11.474371 5.956282 12.556531 7.681620 11.735277 17 H 1.965188 11.066387 0.982670 10.543683 2.394083 18 Te 11.239406 7.686628 12.238090 5.952967 11.497517 19 Cd 8.570666 7.754047 9.656942 5.992294 8.688647 20 Cd 8.872565 6.025984 10.056418 7.729826 8.995088 21 Te 9.779909 2.886660 9.910219 5.970675 10.814962 22 Te 10.727829 2.885434 11.397592 7.699329 11.375107 23 Te 10.196145 7.715550 10.642514 2.897858 10.857526 24 Te 9.474387 5.970399 9.453094 2.893897 10.531162 25 Cd 8.149517 3.970403 8.965032 7.752738 8.652283 26 Cd 6.829160 3.950003 6.948125 6.009838 7.882023 27 Cd 6.520814 6.091213 6.451479 3.984959 7.618135 28 Cd 7.595224 7.882990 8.177816 4.016261 8.106974 29 Cd 11.031947 4.479361 11.978707 8.030465 11.433277 30 Cd 10.599275 8.049260 11.373254 4.489133 11.001730 31 Te 9.421249 6.170145 10.501032 9.423773 9.576948 32 Te 8.871518 9.491944 9.736601 6.185370 9.013982 33 Cd 9.152478 4.461131 9.084914 4.468365 10.286087 34 Te 6.813583 6.155963 6.439623 6.148863 8.031187 11 12 13 14 15 11 Te 0.000000 12 Te 5.201127 0.000000 13 H 6.341127 4.178684 0.000000 14 Te 5.209347 5.235458 3.751910 0.000000 15 H 5.775422 3.543122 1.773886 4.856700 0.000000 16 Te 5.157918 7.409979 10.428086 8.872340 9.840234 17 H 8.810858 7.178257 3.382045 6.503633 3.804553 18 Te 5.139654 8.912140 10.237196 7.333199 10.284060 19 Cd 2.865372 7.386293 7.911792 5.415372 7.884078 20 Cd 2.872722 5.453484 8.155389 7.380797 7.282381 21 Te 8.917890 5.146603 7.752716 7.358183 8.060725 22 Te 7.418265 5.143748 9.203992 8.885881 8.651248 23 Te 7.406346 8.932047 8.748729 5.024598 9.723370 24 Te 8.917071 7.416404 7.466997 5.041991 8.692341 25 Cd 5.468621 2.877100 6.965897 7.408043 6.046574 26 Cd 7.369266 2.850518 4.853915 5.448414 5.140840 27 Cd 7.465532 5.520713 4.527812 2.876505 5.914226 28 Cd 5.516491 7.519275 6.516783 2.899786 7.422187 29 Cd 6.045259 6.035049 9.823852 9.066772 9.084372 30 Cd 6.041357 9.117859 9.469693 5.961082 10.000356 31 Te 5.221355 5.215831 8.732861 8.983098 7.518000 32 Te 5.246249 9.033684 8.314075 5.247985 8.793768 33 Cd 9.036866 5.972456 7.011854 5.903785 7.922028 34 Te 8.943101 5.189241 4.776892 5.196522 5.902339 16 17 18 19 20 16 Te 0.000000 17 H 13.395002 0.000000 18 Te 4.725406 13.014546 0.000000 19 Cd 5.635825 10.350809 3.011557 0.000000 20 Cd 3.017829 10.824631 5.614911 4.773472 0.000000 21 Te 8.835756 10.864704 10.195081 9.995721 8.595193 22 Te 5.467700 12.319199 8.840971 8.972209 5.634498 23 Te 8.848215 11.423487 5.469781 5.618891 8.968900 24 Te 10.197355 10.331045 8.841937 8.591968 9.999298 25 Cd 5.633031 9.823903 8.597718 7.736824 4.144890 26 Cd 8.942746 7.897416 9.979332 8.894958 7.703082 27 Cd 10.078776 7.334742 9.037912 7.795909 8.994985 28 Cd 8.666728 8.884353 5.636548 4.143671 7.803318 29 Cd 2.869757 12.853994 7.095828 7.442736 3.576253 30 Cd 7.099374 12.127805 2.864485 3.571641 7.437774 31 Te 4.592435 11.250998 8.329122 7.563765 2.882260 32 Te 8.354113 10.321317 4.579441 2.888539 7.584943 33 Cd 9.918809 10.016568 9.923212 9.548103 9.549061 34 Te 11.179633 7.306176 11.185282 9.955197 9.952114 21 22 23 24 25 21 Te 0.000000 22 Te 4.734677 0.000000 23 Te 8.862481 10.225529 0.000000 24 Te 5.467844 8.847864 4.752702 0.000000 25 Cd 5.635337 3.007591 10.027414 8.983061 0.000000 26 Cd 3.010566 5.607248 8.609640 5.641466 4.761590 27 Cd 5.654163 8.661178 5.674421 3.001770 7.809789 28 Cd 9.096019 10.126323 2.993361 5.719002 9.050276 29 Cd 7.100449 2.871662 9.974053 9.960433 3.569462 30 Cd 9.974730 9.975157 2.879834 7.122573 9.627504 31 Te 8.342697 4.591894 11.214600 11.208927 2.876795 32 Te 11.261685 11.252911 4.602269 8.396692 10.041012 33 Cd 2.861128 7.078403 7.103308 2.872520 7.398122 34 Te 4.578515 8.318317 8.350897 4.600437 7.546976 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.182125 0.000000 28 Cd 7.856594 4.937750 0.000000 29 Cd 7.414642 9.679422 9.705921 0.000000 30 Cd 9.613110 7.518895 3.560492 8.921103 0.000000 31 Te 7.542383 10.058896 10.080153 3.156096 10.068054 32 Te 10.036542 7.689090 2.859325 10.094000 3.157318 33 Cd 3.521681 3.512162 7.511283 8.880264 8.905326 34 Te 2.876123 2.849158 7.673401 10.038380 10.074153 31 32 33 34 31 Te 0.000000 32 Te 10.274845 0.000000 33 Cd 10.014304 10.077497 0.000000 34 Te 10.216858 10.299273 3.105136 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.067923 -0.029037 2.077198 2 16 0 -0.898015 0.776635 4.681301 3 52 0 0.161613 -0.027472 -1.553339 4 6 0 -2.185629 -0.412023 5.380825 5 48 0 2.943583 0.795205 -1.863389 6 6 0 -2.578932 -0.054813 6.797947 7 48 0 -0.449725 -2.823498 -2.114807 8 8 0 -3.955511 -0.177958 6.970642 9 48 0 -1.873082 1.960539 -2.192570 10 8 0 -1.822881 0.212597 7.738444 11 52 0 2.745496 0.863010 2.553181 12 52 0 -0.806430 -2.928101 2.302130 13 1 0 -3.069375 -0.402044 4.743341 14 52 0 -2.292754 2.085301 2.043934 15 1 0 -1.754560 -1.418261 5.364016 16 52 0 5.193369 -0.990868 -1.591113 17 1 0 -4.202471 0.007769 7.903464 18 52 0 3.845796 3.537104 -1.695890 19 48 0 2.894976 3.360274 1.156153 20 48 0 4.266050 -1.210580 1.272294 21 52 0 -3.137153 -3.874790 -2.187752 22 52 0 1.455207 -4.973300 -1.840370 23 52 0 -1.455796 4.826113 -2.083297 24 52 0 -4.701399 1.362699 -2.326186 25 48 0 1.442392 -4.238544 1.076061 26 48 0 -3.174773 -3.127829 0.728435 27 48 0 -4.465874 0.848585 0.621837 28 48 0 -1.093013 4.446737 0.863680 29 48 0 3.912910 -3.552535 -1.407282 30 48 0 1.383491 4.999465 -1.634023 31 52 0 4.247540 -4.062451 1.689321 32 52 0 1.365423 5.796245 1.421050 33 48 0 -4.704938 -1.489814 -1.987765 34 52 0 -5.668345 -1.712723 0.955707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112376 0.0112189 0.0079428 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3244.8192184216 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12097 LenP2D= 29608. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5015 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.120609544 A.U. after 16 cycles Convg = 0.4525D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7531, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12097 LenP2D= 29608. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.001173849 0.002747101 -0.000040371 2 16 0.002930235 -0.001144694 -0.001502356 3 52 0.000166923 -0.000319440 -0.000435717 4 6 -0.001790890 -0.002028726 0.000627610 5 48 0.001096929 -0.000126464 0.001187994 6 6 -0.001347672 0.007596380 -0.002452197 7 48 -0.000334563 0.000910093 0.001080383 8 8 0.001385864 -0.002125278 0.003376297 9 48 -0.000328896 -0.000905948 0.000789434 10 8 0.001095635 -0.002731190 0.000266456 11 52 -0.001694370 0.000338123 -0.001907398 12 52 0.001966788 -0.001049890 -0.002474771 13 1 -0.000795947 0.000023267 0.001171309 14 52 -0.000031341 -0.001393496 -0.000247646 15 1 0.000267206 0.000557023 -0.000561547 16 52 -0.001893153 -0.000152188 -0.001274811 17 1 -0.000562326 -0.000242926 -0.002283251 18 52 -0.001988482 0.000319819 -0.000823045 19 48 -0.000585763 -0.000397164 0.002364706 20 48 -0.000843227 0.000318263 0.002569827 21 52 0.001140944 -0.001116064 -0.001412884 22 52 0.000579811 -0.001699974 -0.000894589 23 52 0.000632976 0.002055203 -0.000726715 24 52 0.001351142 0.001144336 -0.001639900 25 48 0.000717000 -0.000591527 0.002300343 26 48 0.000076507 0.000155623 0.003291787 27 48 0.000040350 -0.000502303 0.003170769 28 48 0.000749031 0.000252267 0.001973056 29 48 0.000365602 0.000001875 -0.006580260 30 48 0.000143985 0.000545573 -0.006246947 31 52 -0.001540916 -0.002350048 0.004504029 32 52 -0.001446876 0.001767338 0.004097030 33 48 -0.000216618 0.000102425 -0.003554418 34 52 -0.000479736 0.000042611 0.002287797 ------------------------------------------------------------------- Cartesian Forces: Max 0.007596380 RMS 0.001933987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004153973 RMS 0.001191376 Search for a local minimum. Step number 17 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -8.76D-04 DEPred=-4.54D-03 R= 1.93D-01 Trust test= 1.93D-01 RLast= 5.29D-01 DXMaxT set to 2.47D+00 ITU= 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00297 0.00501 0.00639 0.00844 Eigenvalues --- 0.00993 0.01010 0.01234 0.01401 0.01445 Eigenvalues --- 0.01463 0.02049 0.02171 0.02291 0.02333 Eigenvalues --- 0.02510 0.02525 0.02654 0.02751 0.03249 Eigenvalues --- 0.03369 0.03384 0.04027 0.04640 0.04756 Eigenvalues --- 0.05077 0.05636 0.05678 0.05771 0.05847 Eigenvalues --- 0.05910 0.06228 0.06557 0.06615 0.06684 Eigenvalues --- 0.06695 0.06728 0.06778 0.06856 0.06949 Eigenvalues --- 0.07059 0.07079 0.07202 0.07272 0.07353 Eigenvalues --- 0.07467 0.07576 0.07614 0.07744 0.07842 Eigenvalues --- 0.07890 0.07956 0.08044 0.08182 0.08210 Eigenvalues --- 0.08338 0.08379 0.08437 0.08461 0.08513 Eigenvalues --- 0.08734 0.09145 0.09270 0.09637 0.09846 Eigenvalues --- 0.10506 0.10604 0.11147 0.11325 0.11616 Eigenvalues --- 0.11752 0.12159 0.12318 0.13283 0.13376 Eigenvalues --- 0.14129 0.14860 0.15026 0.15571 0.15964 Eigenvalues --- 0.16378 0.16701 0.16811 0.18371 0.18618 Eigenvalues --- 0.20194 0.22198 0.24912 0.26005 0.28889 Eigenvalues --- 0.32495 0.37309 0.38349 0.44375 0.56145 Eigenvalues --- 0.88184 RFO step: Lambda=-4.91141317D-03 EMin= 2.19631795D-03 Quartic linear search produced a step of -0.43751. Iteration 1 RMS(Cart)= 0.08089512 RMS(Int)= 0.00383097 Iteration 2 RMS(Cart)= 0.00599505 RMS(Int)= 0.00091675 Iteration 3 RMS(Cart)= 0.00002512 RMS(Int)= 0.00091665 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00091665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.38473 0.00121 -0.01250 -0.00625 -0.01874 5.36599 R2 6.87442 0.00130 -0.01458 0.06728 0.05186 6.92628 R3 5.64950 -0.00314 -0.02995 0.01214 -0.01633 5.63317 R4 5.66935 -0.00274 -0.02945 0.00583 -0.02208 5.64727 R5 5.80038 0.00004 -0.02031 0.03973 0.02076 5.82114 R6 3.56563 0.00177 -0.00654 0.01743 0.01089 3.57652 R7 5.51343 -0.00090 0.01108 -0.02616 -0.01558 5.49785 R8 5.51164 -0.00090 0.00741 -0.02830 -0.02138 5.49025 R9 5.50970 -0.00104 0.00441 -0.02189 -0.01799 5.49171 R10 2.86000 0.00044 -0.00602 0.01521 0.00919 2.86919 R11 2.05927 0.00121 -0.00140 0.00648 0.00509 2.06436 R12 2.06890 0.00053 -0.00205 0.00521 0.00316 2.07205 R13 5.45268 -0.00163 -0.01564 -0.00632 -0.02212 5.43056 R14 5.46391 -0.00167 -0.01596 -0.00664 -0.02267 5.44123 R15 2.63206 -0.00067 -0.00135 0.00006 -0.00129 2.63076 R16 2.33567 0.00061 -0.00217 0.00426 0.00209 2.33776 R17 5.45500 -0.00117 -0.01652 0.00347 -0.01323 5.44177 R18 5.45268 -0.00156 -0.01342 -0.00973 -0.02339 5.42929 R19 1.85698 0.00232 -0.00357 0.01310 0.00953 1.86650 R20 5.47616 -0.00174 -0.01281 -0.00947 -0.02257 5.45359 R21 5.46867 -0.00121 -0.01319 0.00344 -0.00999 5.45868 R22 5.41477 -0.00015 0.00096 -0.00616 -0.00506 5.40971 R23 5.42866 -0.00051 -0.00266 -0.00834 -0.01091 5.41775 R24 5.43693 -0.00045 -0.00624 -0.00484 -0.01103 5.42590 R25 5.38670 0.00117 0.01462 0.00577 0.02062 5.40732 R26 5.43581 0.00049 0.00049 0.00780 0.00835 5.44415 R27 5.47980 -0.00086 -0.01692 -0.00684 -0.02372 5.45608 R28 5.70287 -0.00415 -0.03854 -0.01602 -0.05451 5.64836 R29 5.42305 -0.00053 -0.01238 0.02283 0.01105 5.43410 R30 5.69102 -0.00349 -0.03885 -0.00354 -0.04226 5.64876 R31 5.41309 -0.00060 -0.01304 0.02248 0.00996 5.42306 R32 5.45855 -0.00149 -0.02515 0.06285 0.03700 5.49555 R33 5.44668 -0.00197 -0.01687 0.04120 0.02347 5.47015 R34 5.68915 -0.00275 -0.02406 -0.04515 -0.06898 5.62017 R35 5.40675 -0.00011 -0.01306 0.03209 0.01931 5.42606 R36 5.68352 -0.00391 -0.04110 -0.00484 -0.04595 5.63757 R37 5.42665 -0.00035 -0.01383 0.02632 0.01308 5.43974 R38 5.65663 -0.00386 -0.04423 0.00825 -0.03596 5.62067 R39 5.44210 -0.00061 -0.01580 0.02592 0.01059 5.45269 R40 5.67252 -0.00337 -0.02477 -0.04738 -0.07203 5.60049 R41 5.42828 -0.00016 -0.01564 0.03511 0.01970 5.44798 R42 5.43636 -0.00190 -0.01548 0.04336 0.02695 5.46331 R43 5.43508 0.00024 0.00398 0.02127 0.02461 5.45970 R44 5.38413 0.00021 0.00964 0.01224 0.02119 5.40531 R45 5.40334 -0.00173 -0.01888 0.05461 0.03490 5.43824 A1 2.76610 0.00065 0.00370 -0.00228 0.00074 2.76684 A2 1.61509 -0.00059 0.00417 -0.02533 -0.02085 1.59424 A3 1.70418 -0.00049 -0.00431 0.01964 0.01562 1.71980 A4 1.16362 0.00119 0.00859 0.01265 0.02178 1.18541 A5 1.67035 0.00028 -0.00293 -0.00110 -0.00437 1.66598 A6 1.66170 0.00016 -0.00034 0.00333 0.00255 1.66425 A7 1.60543 -0.00054 -0.00539 -0.01086 -0.01653 1.58890 A8 2.10372 0.00001 0.00038 0.00736 0.00803 2.11175 A9 2.06953 0.00009 -0.00161 0.00486 0.00334 2.07287 A10 2.08062 -0.00008 0.00336 -0.01011 -0.00696 2.07366 A11 1.93852 -0.00347 -0.00300 0.03193 0.02893 1.96745 A12 1.73792 0.00003 -0.00847 0.02160 0.01361 1.75152 A13 1.75024 0.00016 -0.00797 0.01820 0.01082 1.76106 A14 1.74677 0.00048 -0.00456 0.01723 0.01317 1.75994 A15 2.03724 -0.00004 0.00516 -0.01312 -0.00831 2.02894 A16 2.03741 -0.00005 0.00463 -0.00790 -0.00372 2.03369 A17 2.05463 -0.00029 0.00178 -0.01176 -0.01027 2.04436 A18 1.95605 -0.00006 -0.00024 -0.00569 -0.00593 1.95012 A19 1.90793 -0.00043 -0.00238 0.00154 -0.00083 1.90710 A20 1.88033 0.00034 -0.00114 0.00444 0.00330 1.88363 A21 1.91224 0.00094 0.00326 0.00153 0.00479 1.91703 A22 1.91094 -0.00080 0.00004 -0.00074 -0.00070 1.91024 A23 1.89521 0.00000 0.00039 -0.00094 -0.00055 1.89466 A24 2.16385 -0.00023 0.00113 -0.00661 -0.00592 2.15793 A25 2.16370 -0.00027 0.00077 -0.00887 -0.00837 2.15533 A26 1.91584 0.00025 0.00217 0.00229 0.00495 1.92079 A27 1.93058 -0.00092 -0.00094 -0.00106 -0.00188 1.92870 A28 2.22006 0.00037 0.00037 0.00156 0.00206 2.22212 A29 2.12863 0.00079 0.00227 0.00037 0.00276 2.13139 A30 2.15212 -0.00011 0.00245 -0.00329 -0.00126 2.15086 A31 2.16224 -0.00043 -0.00167 -0.00430 -0.00642 2.15582 A32 1.92377 0.00030 0.00305 -0.00681 -0.00326 1.92051 A33 1.92770 0.00067 0.00316 -0.00133 0.00184 1.92954 A34 2.17183 -0.00038 -0.00201 -0.00430 -0.00649 2.16534 A35 2.15473 -0.00002 0.00205 -0.00249 -0.00076 2.15397 A36 1.92491 0.00024 0.00281 0.00120 0.00463 1.92955 A37 1.80444 -0.00033 0.00573 -0.00201 0.00373 1.80817 A38 1.78416 -0.00031 0.00616 -0.00427 0.00188 1.78603 A39 1.96501 -0.00169 0.00269 -0.04236 -0.03990 1.92511 A40 1.78829 -0.00043 0.00459 -0.01054 -0.00603 1.78226 A41 1.80374 -0.00007 0.00405 -0.00193 0.00196 1.80569 A42 1.96301 -0.00161 0.00188 -0.04730 -0.04579 1.91722 A43 1.83050 0.00012 0.00524 0.00981 0.01509 1.84559 A44 1.83949 -0.00026 0.00479 0.00167 0.00661 1.84610 A45 2.05044 -0.00102 0.00176 -0.03320 -0.03166 2.01878 A46 1.46561 0.00000 -0.00246 0.00706 0.00441 1.47002 A47 1.78308 0.00083 -0.01201 0.02876 0.01469 1.79776 A48 1.30480 -0.00093 -0.00647 -0.02639 -0.03509 1.26971 A49 1.47130 -0.00005 -0.00300 0.00708 0.00391 1.47521 A50 1.78969 0.00079 -0.01129 0.03037 0.01740 1.80709 A51 1.30583 -0.00061 -0.00793 -0.01942 -0.02933 1.27651 A52 2.12866 0.00128 -0.00468 0.03241 0.02814 2.15680 A53 2.29514 0.00121 0.01863 -0.03235 -0.01281 2.28233 A54 1.77676 -0.00236 -0.01870 0.00241 -0.01740 1.75936 A55 2.13312 0.00139 -0.00429 0.03501 0.03126 2.16438 A56 2.27352 0.00127 0.01836 -0.03352 -0.01406 2.25946 A57 1.78370 -0.00250 -0.02067 0.00071 -0.02128 1.76241 A58 1.46741 -0.00008 -0.00255 0.00688 0.00391 1.47132 A59 1.77705 0.00085 -0.00971 0.02523 0.01389 1.79094 A60 1.28557 -0.00029 0.00255 -0.03175 -0.03081 1.25476 A61 1.47806 0.00006 0.00020 0.00546 0.00539 1.48346 A62 1.78314 0.00100 -0.00954 0.02728 0.01572 1.79886 A63 1.30418 -0.00102 -0.00560 -0.02515 -0.03283 1.27135 A64 1.49999 0.00010 -0.00226 0.00227 -0.00020 1.49979 A65 1.77969 0.00092 -0.00881 0.02692 0.01618 1.79587 A66 1.30213 -0.00107 -0.00704 -0.02019 -0.02907 1.27305 A67 1.48404 -0.00002 -0.00488 0.00471 -0.00047 1.48357 A68 1.77308 0.00080 -0.00958 0.02442 0.01284 1.78593 A69 1.28108 -0.00064 0.00247 -0.03463 -0.03388 1.24719 A70 2.12684 0.00128 -0.00320 0.03346 0.03096 2.15781 A71 2.26978 0.00136 0.01862 -0.02543 -0.00583 2.26395 A72 1.79006 -0.00245 -0.02082 -0.00366 -0.02591 1.76415 A73 2.14334 0.00112 -0.00543 0.03815 0.03335 2.17669 A74 2.26821 0.00077 0.01090 -0.01016 0.00117 2.26938 A75 1.78181 -0.00175 -0.00945 -0.02441 -0.03468 1.74713 A76 2.06142 0.00079 -0.00287 0.02644 0.02395 2.08536 A77 2.27498 0.00049 0.00945 -0.01659 -0.00693 2.26804 A78 1.80898 -0.00121 -0.01016 -0.01876 -0.02966 1.77932 A79 2.04179 0.00080 -0.00147 0.01956 0.01849 2.06028 A80 2.29259 0.00104 0.01758 -0.02544 -0.00715 2.28544 A81 1.80935 -0.00172 -0.01933 0.00113 -0.01939 1.78996 A82 2.52154 -0.00192 0.02323 -0.07758 -0.05641 2.46513 A83 2.52076 -0.00176 0.02153 -0.07338 -0.05379 2.46697 A84 1.60679 -0.00030 0.00247 0.00522 0.00864 1.61542 A85 1.61019 -0.00014 0.00053 0.00715 0.00845 1.61865 A86 2.53022 -0.00191 0.02238 -0.08081 -0.06011 2.47011 A87 1.63799 -0.00043 -0.00320 0.01293 0.00983 1.64782 D1 1.80340 -0.00021 0.02322 -0.07297 -0.04982 1.75358 D2 -2.51517 -0.00031 0.03043 -0.14876 -0.11862 -2.63379 D3 -0.39863 -0.00047 0.03099 -0.14331 -0.11237 -0.51100 D4 1.67097 -0.00045 0.03568 -0.16360 -0.12751 1.54345 D5 1.96956 -0.00020 0.00959 -0.07710 -0.06762 1.90195 D6 -2.22601 -0.00018 0.01035 -0.07901 -0.06883 -2.29484 D7 -0.11719 -0.00029 0.00845 -0.08032 -0.07197 -0.18916 D8 0.01467 0.00004 0.00104 0.00332 0.00438 0.01906 D9 2.10228 0.00005 0.00179 0.00141 0.00317 2.10545 D10 -2.07209 -0.00006 -0.00011 0.00011 0.00003 -2.07205 D11 -2.10509 -0.00005 0.00119 -0.00457 -0.00350 -2.10859 D12 -0.01748 -0.00004 0.00195 -0.00647 -0.00472 -0.02219 D13 2.09134 -0.00015 0.00004 -0.00778 -0.00785 2.08349 D14 2.09119 0.00008 -0.00152 0.00667 0.00530 2.09649 D15 -2.10438 0.00009 -0.00076 0.00476 0.00408 -2.10030 D16 0.00443 -0.00002 -0.00266 0.00346 0.00095 0.00538 D17 -1.78237 -0.00162 -0.00181 -0.01245 -0.01462 -1.79700 D18 2.45704 0.00046 -0.00937 0.03611 0.02680 2.48384 D19 1.01194 -0.00105 0.00277 -0.02591 -0.02326 0.98868 D20 -1.03183 0.00103 -0.00479 0.02266 0.01816 -1.01368 D21 2.74832 -0.00069 0.00064 -0.02119 -0.02136 2.72696 D22 0.70455 0.00140 -0.00692 0.02738 0.02006 0.72461 D23 -0.65302 -0.00059 0.01080 -0.01355 -0.00232 -0.65534 D24 -2.69679 0.00149 0.00324 0.03501 0.03910 -2.65769 D25 -2.40554 -0.00035 0.00317 -0.00717 -0.00421 -2.40975 D26 1.83476 0.00160 -0.00224 0.04919 0.04713 1.88189 D27 1.03791 -0.00092 0.00194 -0.02128 -0.01950 1.01841 D28 -1.00498 0.00103 -0.00346 0.03508 0.03184 -0.97314 D29 -0.70335 -0.00135 0.00552 -0.02346 -0.01749 -0.72084 D30 -2.74623 0.00060 0.00012 0.03290 0.03384 -2.71239 D31 2.69963 -0.00146 -0.00402 -0.03336 -0.03806 2.66157 D32 0.65674 0.00049 -0.00943 0.02300 0.01328 0.67002 D33 -2.10911 -0.00068 0.01012 -0.05516 -0.04492 -2.15403 D34 1.99871 0.00057 0.00271 -0.02269 -0.01947 1.97924 D35 1.08095 -0.00068 0.00520 -0.02190 -0.01696 1.06400 D36 -1.09441 0.00058 -0.00220 0.01058 0.00849 -1.08592 D37 2.78425 -0.00065 -0.00126 -0.02865 -0.03080 2.75344 D38 0.60888 0.00061 -0.00867 0.00382 -0.00535 0.60353 D39 -0.61359 -0.00054 0.00835 -0.01851 -0.00995 -0.62354 D40 -2.78895 0.00071 0.00095 0.01396 0.01550 -2.77346 D41 3.07917 -0.00049 -0.00211 0.01140 0.00929 3.08846 D42 -1.08047 0.00035 0.00022 0.01064 0.01086 -1.06961 D43 0.97590 0.00031 -0.00125 0.01287 0.01162 0.98751 D44 1.40095 -0.00061 0.00795 -0.02974 -0.02163 1.37932 D45 -1.41032 0.00039 -0.01000 0.02315 0.01302 -1.39731 D46 -0.46156 -0.00080 0.02052 -0.05913 -0.03930 -0.50085 D47 3.01035 0.00020 0.00257 -0.00623 -0.00464 3.00571 D48 -3.02372 -0.00005 -0.00080 0.00021 0.00037 -3.02334 D49 0.44819 0.00095 -0.01875 0.05311 0.03503 0.48322 D50 1.40996 -0.00022 0.00984 -0.02647 -0.01653 1.39343 D51 -1.38224 0.00062 -0.00594 0.02899 0.02288 -1.35936 D52 -3.01800 -0.00011 -0.00300 0.00489 0.00276 -3.01524 D53 0.47299 0.00074 -0.01879 0.06034 0.04217 0.51515 D54 -0.46167 -0.00078 0.01942 -0.05375 -0.03494 -0.49661 D55 3.02931 0.00007 0.00364 0.00170 0.00447 3.03379 D56 1.41360 -0.00045 0.00574 -0.01180 -0.00596 1.40764 D57 -1.43378 0.00023 -0.00834 0.01337 0.00489 -1.42890 D58 -0.43968 -0.00074 0.01678 -0.04434 -0.02824 -0.46792 D59 2.99612 -0.00006 0.00270 -0.01917 -0.01739 2.97873 D60 -2.99595 -0.00007 -0.00580 0.01605 0.01110 -2.98486 D61 0.43985 0.00061 -0.01989 0.04122 0.02194 0.46179 D62 2.40724 -0.00159 -0.01137 -0.05350 -0.06488 2.34235 D63 -0.82876 0.00135 0.02552 -0.04307 -0.01755 -0.84631 D64 0.28617 -0.00165 -0.01046 -0.05273 -0.06319 0.22298 D65 -2.94983 0.00129 0.02643 -0.04230 -0.01586 -2.96568 D66 -1.79053 -0.00173 -0.01293 -0.05205 -0.06498 -1.85551 D67 1.25665 0.00120 0.02396 -0.04162 -0.01765 1.23901 D68 -1.12485 0.00052 -0.00770 0.01754 0.00942 -1.11543 D69 0.14841 -0.00060 -0.01288 -0.01311 -0.02858 0.11984 D70 1.72687 -0.00044 0.00787 -0.03050 -0.02313 1.70373 D71 3.00013 -0.00155 0.00270 -0.06115 -0.06113 2.93900 D72 1.11568 -0.00041 0.00639 -0.01598 -0.00916 1.10652 D73 -0.15899 0.00037 0.01340 0.00757 0.02340 -0.13559 D74 -1.73607 0.00054 -0.00925 0.03161 0.02285 -1.71322 D75 -3.01074 0.00132 -0.00224 0.05515 0.05542 -2.95533 D76 3.08881 0.00117 0.00617 0.00297 0.00911 3.09792 D77 0.03583 -0.00157 -0.02845 -0.00690 -0.03531 0.00052 D78 -1.11617 0.00031 -0.00842 0.02321 0.01460 -1.10157 D79 0.13867 -0.00016 -0.00468 -0.01244 -0.01892 0.11975 D80 1.71774 -0.00056 0.00473 -0.02527 -0.02082 1.69692 D81 2.97258 -0.00103 0.00847 -0.06093 -0.05434 2.91825 D82 1.10892 -0.00057 0.00534 -0.01770 -0.01184 1.09708 D83 -0.16689 0.00063 0.00954 0.01141 0.02345 -0.14344 D84 -1.72285 0.00023 -0.00869 0.03092 0.02260 -1.70025 D85 -2.99866 0.00143 -0.00448 0.06002 0.05789 -2.94077 D86 -1.13560 0.00054 -0.00278 0.00115 -0.00206 -1.13766 D87 0.14403 -0.00067 -0.00933 -0.02283 -0.03452 0.10951 D88 1.74510 -0.00009 0.00972 -0.02159 -0.01223 1.73287 D89 3.02474 -0.00130 0.00317 -0.04556 -0.04469 2.98005 D90 1.15057 -0.00033 0.00802 -0.00582 0.00233 1.15290 D91 -0.10443 0.00047 0.00508 0.03267 0.03967 -0.06476 D92 -1.73319 0.00036 -0.00369 0.01698 0.01345 -1.71973 D93 -2.98819 0.00115 -0.00663 0.05547 0.05080 -2.93740 D94 -1.62085 -0.00006 -0.00672 0.01733 0.01127 -1.60959 D95 1.01324 -0.00030 -0.02629 0.02730 0.00191 1.01515 D96 0.29127 -0.00127 0.00463 -0.00562 -0.00033 0.29095 D97 2.92537 -0.00151 -0.01494 0.00435 -0.00969 2.91568 D98 1.62759 0.00013 0.00461 -0.01482 -0.01090 1.61669 D99 -0.98052 0.00038 0.02868 -0.02298 0.00479 -0.97573 D100 -0.29725 0.00131 -0.00639 0.00603 -0.00113 -0.29839 D101 -2.90536 0.00157 0.01768 -0.00213 0.01455 -2.89081 D102 -1.62922 -0.00025 -0.00280 0.01132 0.00888 -1.62034 D103 0.97082 -0.00042 -0.02358 0.02359 0.00058 0.97140 D104 0.29620 -0.00118 0.00508 -0.01480 -0.00884 0.28737 D105 2.89624 -0.00135 -0.01570 -0.00253 -0.01714 2.87910 D106 1.61850 -0.00019 0.00150 -0.01354 -0.01237 1.60613 D107 -0.99777 -0.00010 0.01534 -0.01808 -0.00328 -1.00105 D108 -0.29723 0.00099 -0.00676 0.01859 0.01123 -0.28600 D109 -2.91349 0.00108 0.00708 0.01405 0.02032 -2.89318 D110 -1.64653 -0.00016 -0.00475 0.01557 0.01158 -1.63495 D111 0.85950 -0.00039 -0.01632 -0.00715 -0.02297 0.83653 D112 0.38861 -0.00097 0.00616 0.00618 0.01271 0.40132 D113 2.89464 -0.00120 -0.00542 -0.01655 -0.02184 2.87280 D114 1.64694 0.00052 0.00869 -0.01228 -0.00436 1.64258 D115 -0.85367 0.00088 0.02338 -0.00550 0.01734 -0.83633 D116 -0.38331 0.00113 -0.00250 -0.00710 -0.01009 -0.39340 D117 -2.88392 0.00149 0.01220 -0.00032 0.01160 -2.87231 D118 -0.43929 -0.00045 0.00600 -0.00070 0.00609 -0.43320 D119 2.29404 0.00006 -0.00206 -0.00706 -0.00868 2.28535 D120 -2.26106 -0.00150 0.01671 -0.03348 -0.01449 -2.27555 D121 0.47227 -0.00098 0.00866 -0.03985 -0.02926 0.44301 D122 0.27456 0.00251 0.01436 0.11460 0.12799 0.40255 D123 1.67449 0.00200 0.01392 0.10612 0.11805 1.79254 D124 0.44514 0.00039 -0.00336 -0.00020 -0.00420 0.44095 D125 -2.31547 -0.00007 0.00182 0.00429 0.00570 -2.30977 D126 2.27193 0.00134 -0.01291 0.03293 0.01819 2.29013 D127 -0.48868 0.00088 -0.00772 0.03741 0.02809 -0.46059 D128 -0.24849 -0.00237 -0.01703 -0.10282 -0.11902 -0.36751 D129 -1.65271 -0.00191 -0.01538 -0.09564 -0.10911 -1.76183 D130 -1.02691 0.00167 0.04172 -0.04194 -0.00087 -1.02777 D131 1.67991 0.00207 0.02574 -0.02445 0.00142 1.68133 D132 1.01841 -0.00228 -0.04648 0.03621 -0.00948 1.00893 D133 -1.66740 -0.00276 -0.02730 0.01869 -0.00883 -1.67623 D134 -0.43817 -0.00012 0.00597 -0.01193 -0.00558 -0.44375 D135 2.29940 0.00025 0.00087 -0.00999 -0.00891 2.29050 D136 -2.25647 -0.00110 0.01586 -0.04211 -0.02475 -2.28122 D137 0.48110 -0.00073 0.01076 -0.04016 -0.02807 0.45303 D138 0.35125 0.00126 -0.00446 0.11450 0.10930 0.46054 D139 1.74996 0.00082 -0.00335 0.10510 0.10014 1.85011 D140 0.43772 0.00043 -0.00433 0.00686 0.00181 0.43953 D141 -2.28769 -0.00019 0.00121 0.00693 0.00765 -2.28003 D142 2.25584 0.00163 -0.01351 0.03798 0.02223 2.27807 D143 -0.46957 0.00101 -0.00798 0.03805 0.02808 -0.44149 D144 -0.26563 -0.00253 -0.01270 -0.11400 -0.12576 -0.39139 D145 -1.67870 -0.00201 -0.01452 -0.10477 -0.11735 -1.79605 D146 -0.40378 -0.00038 0.00164 0.00810 0.01052 -0.39326 D147 2.25762 0.00006 0.00234 -0.00844 -0.00550 2.25213 D148 -2.21197 -0.00147 0.00919 -0.02221 -0.01083 -2.22280 D149 0.44944 -0.00102 0.00989 -0.03875 -0.02685 0.42259 D150 0.25586 0.00252 0.01516 0.10994 0.12423 0.38009 D151 1.69287 0.00207 0.01381 0.09905 0.11109 1.80397 D152 0.40054 0.00013 -0.00631 -0.00628 -0.01319 0.38735 D153 -2.25677 -0.00008 -0.00381 0.01494 0.01079 -2.24598 D154 2.20997 0.00109 -0.01524 0.02357 0.00640 2.21636 D155 -0.44734 0.00088 -0.01274 0.04480 0.03038 -0.41696 D156 -0.36805 -0.00141 0.00418 -0.12408 -0.11916 -0.48721 D157 -1.78480 -0.00095 0.00565 -0.11221 -0.10507 -1.88987 D158 -1.00958 0.00222 0.04251 -0.04102 0.00092 -1.00866 D159 1.66687 0.00276 0.02643 -0.01994 0.00673 1.67360 D160 1.03252 -0.00096 -0.02395 0.00937 -0.01434 1.01818 D161 -1.66338 -0.00141 -0.01180 -0.00862 -0.02077 -1.68416 D162 -0.94103 0.00130 0.02398 0.01073 0.03430 -0.90673 D163 1.63153 0.00156 0.01452 0.00297 0.01783 1.64936 D164 0.91667 -0.00201 -0.03823 0.02986 -0.00794 0.90872 D165 -1.64447 -0.00223 -0.02779 0.02947 0.00152 -1.64295 Item Value Threshold Converged? Maximum Force 0.004154 0.000450 NO RMS Force 0.001191 0.000300 NO Maximum Displacement 0.610384 0.001800 NO RMS Displacement 0.082025 0.001200 NO Predicted change in Energy=-4.629861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.042398 0.319862 1.282097 2 16 0 0.837578 -0.457018 -1.441429 3 52 0 0.830073 0.050033 4.931207 4 6 0 -0.715296 0.224814 -2.281467 5 48 0 3.656297 -0.060621 5.612715 6 6 0 -0.764792 -0.141619 -3.754066 7 48 0 -0.553688 2.519526 5.585177 8 8 0 -2.031292 -0.605424 -4.098911 9 48 0 -0.669798 -2.423447 5.209854 10 8 0 0.140299 -0.018551 -4.588361 11 52 0 4.018905 0.209541 1.162582 12 52 0 -0.409089 2.926438 1.110284 13 1 0 -1.600482 -0.163831 -1.772776 14 52 0 -0.552820 -2.293039 0.940060 15 1 0 -0.703853 1.316251 -2.177015 16 52 0 5.359654 2.251370 5.720316 17 1 0 -2.075904 -0.806210 -5.064968 18 52 0 5.248180 -2.451006 5.405867 19 48 0 4.654956 -2.249478 2.483066 20 48 0 4.780344 2.440609 2.794125 21 52 0 -3.402523 2.849078 5.324440 22 52 0 0.732016 5.087886 5.655479 23 52 0 0.498741 -5.054277 5.005497 24 52 0 -3.546607 -2.572055 4.995483 25 48 0 1.219649 4.632271 2.747808 26 48 0 -2.891642 2.394540 2.430056 27 48 0 -3.115722 -1.810185 2.164029 28 48 0 1.049971 -4.357467 2.166970 29 48 0 3.518093 4.429453 5.354670 30 48 0 3.321601 -4.491265 4.804910 31 52 0 4.041939 5.229508 2.557561 32 52 0 3.846640 -4.981738 1.901228 33 48 0 -4.283210 0.195972 4.668652 34 52 0 -4.905616 0.401077 1.866860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.839557 0.000000 3 Te 3.665228 6.392781 0.000000 4 C 3.974608 1.892611 7.378440 0.000000 5 Cd 5.072621 7.606790 2.909337 9.028311 0.000000 6 C 5.370460 2.831141 8.832570 1.518312 10.358049 7 Cd 5.089451 7.756844 2.905317 8.196090 4.937802 8 O 6.265698 3.913394 9.495265 2.392539 11.267704 9 Cd 5.087695 7.097788 2.906090 7.945769 4.945740 10 O 5.948999 3.252943 9.544772 2.472455 10.790087 11 Te 2.980947 4.164854 4.939294 5.854431 4.473048 12 Te 2.988407 4.417373 4.940515 4.347011 6.761788 13 H 4.068295 2.477880 7.134194 1.092413 9.065862 14 Te 3.080416 3.312955 4.830283 4.091970 6.673385 15 H 4.000955 2.462028 7.381264 1.096483 9.032529 16 Te 6.485924 8.892420 5.097615 10.248926 2.873727 17 H 7.160802 4.662655 10.445161 3.265294 12.141950 18 Te 6.509361 8.385395 5.099035 10.090498 2.879378 19 Cd 4.592865 5.760811 5.090272 7.593583 3.947546 20 Cd 4.555879 6.471596 5.087888 7.802143 3.932439 21 Te 6.518804 8.642090 5.089613 8.482793 7.640445 22 Te 6.477412 9.006842 5.090594 9.420153 5.921180 23 Te 6.560536 7.925431 5.115591 9.079787 5.939316 24 Te 6.573537 8.070210 5.102431 8.294142 7.653111 25 Cd 4.558135 6.602768 5.090767 6.961557 6.013999 26 Cd 4.593340 6.084971 5.060003 5.625179 7.683270 27 Cd 4.754458 5.518965 5.165944 5.446623 7.798375 28 Cd 4.760300 5.317815 5.207246 6.625863 6.093355 29 Cd 6.293144 8.789182 5.155977 9.690777 4.499606 30 Cd 6.383723 7.839787 5.181414 9.420970 4.516102 31 Te 5.893105 7.654831 6.540432 8.431752 6.121124 32 Te 6.029432 6.379726 6.602967 8.087916 6.166746 33 Cd 6.312386 7.998872 5.122099 7.812490 7.999555 34 Te 5.977242 6.683216 6.512418 5.899022 9.356866 6 7 8 9 10 6 C 0.000000 7 Cd 9.713275 0.000000 8 O 1.392140 10.282518 0.000000 9 Cd 9.250277 4.958561 9.581857 0.000000 10 O 1.237088 10.508298 2.302127 10.121503 0.000000 11 Te 6.868806 6.767864 8.059302 6.730303 6.940386 12 Te 5.762065 4.495682 6.499331 6.745051 6.438116 13 H 2.150437 7.901623 2.406555 7.397916 3.313449 14 Te 5.168013 6.688639 5.515900 4.273387 6.018069 15 H 2.148532 7.856337 3.024668 8.279634 2.882513 16 Te 11.532526 5.920962 12.617630 7.646488 11.775527 17 H 1.969558 11.260695 0.987711 10.495931 2.399816 18 Te 11.197923 7.641990 12.113533 5.921287 11.484419 19 Cd 8.527518 7.713395 9.525295 5.984869 8.681258 20 Cd 8.960761 6.020639 10.158279 7.694078 9.059723 21 Te 9.915703 2.879661 10.129828 5.939734 10.910478 22 Te 10.868656 2.873056 11.627458 7.654005 11.461330 23 Te 10.122286 7.668515 10.444310 2.885916 10.841086 24 Te 9.497374 5.935444 9.427185 2.888610 10.581292 25 Cd 8.306767 3.957155 9.213013 7.708102 8.752972 26 Cd 7.014197 3.928923 7.236532 5.989730 8.017098 27 Cd 6.582920 6.083968 6.469301 3.954198 7.707555 28 Cd 7.491689 7.845310 7.926744 3.994645 8.080111 29 Cd 11.054722 4.503372 12.062995 8.032537 11.404302 30 Cd 10.434275 8.048470 11.091946 4.513438 10.879311 31 Te 9.580726 6.134350 10.734952 9.370318 9.686544 32 Te 8.756393 9.444752 9.471213 6.155492 8.971341 33 Cd 9.134298 4.488681 9.087548 4.495665 10.261859 34 Te 7.002553 6.103522 6.698149 6.090624 8.204098 11 12 13 14 15 11 Te 0.000000 12 Te 5.195324 0.000000 13 H 6.350846 4.391037 0.000000 14 Te 5.216617 5.224229 3.604248 0.000000 15 H 5.889156 3.672318 1.777075 4.771367 0.000000 16 Te 5.171037 7.415289 10.508241 8.857757 10.000420 17 H 8.772732 7.405719 3.387803 6.371092 3.837661 18 Te 5.157043 8.909188 10.181761 7.322567 10.349832 19 Cd 2.862693 7.370155 7.848097 5.431731 7.946547 20 Cd 2.866947 5.477368 8.267686 7.368013 7.486843 21 Te 8.908750 5.169696 7.918046 7.333823 8.118141 22 Te 7.401893 5.160696 9.391488 8.852346 8.811067 23 Te 7.407248 8.926850 8.617900 5.025733 9.675657 24 Te 8.925547 7.427800 7.442867 5.048471 8.639728 25 Cd 5.468941 2.871261 7.168780 7.373569 6.240971 26 Cd 7.357742 2.861431 5.086861 5.446428 5.212891 27 Cd 7.482318 5.556243 4.528231 2.880922 5.868252 28 Cd 5.539036 7.503380 6.335068 2.887232 7.357797 29 Cd 5.969261 5.974666 9.904471 9.014046 9.178406 30 Cd 5.987517 9.087939 9.285448 5.897492 9.933721 31 Te 5.210237 5.216359 8.926189 8.961967 7.762238 32 Te 5.246394 9.015324 8.147495 5.244826 8.775177 33 Cd 9.012094 5.926740 6.987023 5.832099 7.805766 34 Te 8.954315 5.212352 4.948735 5.202312 5.902989 16 17 18 19 20 16 Te 0.000000 17 H 13.452088 0.000000 18 Te 4.714196 12.883553 0.000000 19 Cd 5.588740 10.215690 2.989196 0.000000 20 Cd 2.988981 10.923155 5.564886 4.702062 0.000000 21 Te 8.791458 11.093280 10.145550 9.949455 8.574885 22 Te 5.428173 12.552003 8.791640 8.904525 5.619998 23 Te 8.804085 11.228943 5.430882 5.612814 8.910420 24 Te 10.154423 10.319586 8.805188 8.583818 9.965485 25 Cd 5.625312 10.073590 8.571298 7.696095 4.181396 26 Cd 8.884267 8.190582 9.929323 8.861200 7.680757 27 Cd 10.048652 7.372082 8.993054 7.789621 8.989667 28 Cd 8.653112 8.641959 5.634714 4.188013 7.779642 29 Cd 2.875603 12.933439 7.094825 7.358443 3.479249 30 Cd 7.103151 11.837533 2.869758 3.492049 7.363563 31 Te 4.539681 11.487422 8.279985 7.504437 2.894679 32 Te 8.318203 10.051838 4.544383 2.908119 7.533943 33 Cd 9.915417 10.030949 9.919545 9.520916 9.523668 34 Te 11.119734 7.583868 11.124680 9.940306 9.941696 21 22 23 24 25 21 Te 0.000000 22 Te 4.713413 0.000000 23 Te 8.819558 10.165646 0.000000 24 Te 5.433015 8.798688 4.746196 0.000000 25 Cd 5.584200 2.983274 9.972265 8.925892 0.000000 26 Cd 2.974065 5.548726 8.579771 5.628273 4.691601 27 Cd 5.637303 8.635896 5.626937 2.963653 7.787264 28 Cd 9.040388 10.074000 2.974330 5.684779 9.010080 29 Cd 7.098833 2.878584 9.958892 9.952895 3.481337 30 Cd 9.968169 9.959395 2.885438 7.133861 9.585863 31 Te 8.291085 4.535719 11.149120 11.153201 2.891057 32 Te 11.206714 11.188951 4.566199 8.369056 10.002347 33 Cd 2.871348 7.075107 7.109546 2.882946 7.324742 34 Te 4.495204 8.252436 8.295723 4.524898 7.496528 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.219087 0.000000 28 Cd 7.822732 4.882792 0.000000 29 Cd 7.333412 9.649911 9.667627 0.000000 30 Cd 9.573852 7.456646 3.483810 8.939802 0.000000 31 Te 7.491852 10.047102 10.050598 2.956065 10.003145 32 Te 10.004678 7.655214 2.877792 10.030191 2.991254 33 Cd 3.432415 3.414796 7.445471 8.902433 8.934311 34 Te 2.889148 2.860369 7.629078 9.967522 10.012705 31 32 33 34 31 Te 0.000000 32 Te 10.234182 0.000000 33 Cd 9.954964 10.028050 0.000000 34 Te 10.190660 10.275109 2.877411 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.045429 -0.034589 2.116825 2 16 0 -0.922117 0.697706 4.716488 3 52 0 0.164940 -0.018674 -1.542326 4 6 0 -2.174602 -0.524594 5.437069 5 48 0 2.777083 1.208237 -1.910618 6 6 0 -2.571719 -0.152575 6.854522 7 48 0 -0.011749 -2.861463 -2.115215 8 8 0 -3.952727 -0.232525 7.010986 9 48 0 -2.142496 1.614836 -2.215189 10 8 0 -1.819158 0.137178 7.792648 11 52 0 2.590971 1.284841 2.557900 12 52 0 -0.344288 -2.997548 2.366085 13 1 0 -3.060682 -0.551159 4.798695 14 52 0 -2.581742 1.711634 2.034461 15 1 0 -1.713965 -1.519626 5.436206 16 52 0 5.258480 -0.210167 -1.612108 17 1 0 -4.208438 -0.029549 7.943180 18 52 0 3.236485 4.046158 -1.749482 19 48 0 2.370510 3.735385 1.094600 20 48 0 4.399732 -0.503923 1.235745 21 52 0 -2.498144 -4.313830 -2.145462 22 52 0 2.188307 -4.682611 -1.802765 23 52 0 -2.162333 4.499311 -2.126181 24 52 0 -4.838616 0.585402 -2.338774 25 48 0 2.041559 -3.953673 1.086359 26 48 0 -2.621536 -3.576916 0.733217 27 48 0 -4.540153 0.177626 0.581479 28 48 0 -1.781779 4.200248 0.808504 29 48 0 4.408004 -2.933743 -1.254451 30 48 0 0.592266 5.145060 -1.559655 31 52 0 4.810750 -3.339785 1.645764 32 52 0 0.466058 5.920894 1.326476 33 48 0 -4.446925 -2.227133 -1.841180 34 52 0 -5.320987 -2.557835 0.880244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0113206 0.0112729 0.0079887 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3252.5615128407 Hartrees. Warning! Te atom 34 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12090 LenP2D= 29570. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.123296922 A.U. after 16 cycles Convg = 0.4022D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12090 LenP2D= 29570. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000440490 0.002296128 0.000768120 2 16 0.000202350 -0.002123874 -0.001677067 3 52 0.000104696 -0.000191017 -0.000636551 4 6 -0.001749783 0.000391218 -0.000577912 5 48 0.000650639 -0.000156919 0.001303511 6 6 -0.000438479 0.002240502 0.000054904 7 48 -0.000501829 0.000774731 0.001226488 8 8 0.000830252 -0.000809291 -0.001549860 9 48 -0.000428446 -0.000753122 0.000987271 10 8 -0.000490642 -0.000460573 0.001477553 11 52 -0.001145984 0.000208752 -0.002412877 12 52 0.000428793 -0.001031063 -0.002597393 13 1 0.001170586 -0.000105239 -0.000212223 14 52 0.000425971 -0.000058256 -0.001800153 15 1 0.000803114 -0.000446724 -0.000498944 16 52 -0.000532884 -0.000349188 -0.000880472 17 1 0.000010959 0.000291728 0.002166258 18 52 -0.000678461 0.000229581 -0.000797809 19 48 -0.000445445 -0.000347818 0.001965144 20 48 -0.000345026 -0.000407101 0.002056068 21 52 0.000969208 -0.000131239 -0.000420129 22 52 0.000032238 -0.000576006 -0.000673700 23 52 0.000102182 0.000859150 -0.000790741 24 52 0.001227581 -0.000168996 -0.000732722 25 48 -0.000070164 -0.000357224 0.002015980 26 48 0.001841668 0.001428275 0.002095866 27 48 0.001240397 -0.001570176 0.001790390 28 48 0.000941963 -0.000089610 0.001802385 29 48 -0.000401751 -0.000453329 0.001609707 30 48 -0.000354771 0.000374255 0.000062138 31 52 -0.000070442 -0.000142253 -0.002836151 32 52 -0.000821990 0.001266896 -0.001084546 33 48 0.000469142 -0.000371415 0.008675746 34 52 -0.003416132 0.000739216 -0.009878278 ------------------------------------------------------------------- Cartesian Forces: Max 0.009878278 RMS 0.001723783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005548142 RMS 0.001201964 Search for a local minimum. Step number 18 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.69D-03 DEPred=-4.63D-03 R= 5.80D-01 SS= 1.41D+00 RLast= 6.06D-01 DXNew= 4.1590D+00 1.8191D+00 Trust test= 5.80D-01 RLast= 6.06D-01 DXMaxT set to 2.47D+00 ITU= 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00351 0.00637 0.00748 0.00861 Eigenvalues --- 0.01056 0.01105 0.01276 0.01402 0.01483 Eigenvalues --- 0.01492 0.02042 0.02217 0.02320 0.02415 Eigenvalues --- 0.02493 0.02597 0.02662 0.02721 0.03252 Eigenvalues --- 0.03386 0.03400 0.04085 0.04226 0.04736 Eigenvalues --- 0.05190 0.05541 0.05669 0.05753 0.05916 Eigenvalues --- 0.06044 0.06240 0.06478 0.06552 0.06677 Eigenvalues --- 0.06686 0.06725 0.06736 0.06835 0.06951 Eigenvalues --- 0.07056 0.07143 0.07207 0.07284 0.07432 Eigenvalues --- 0.07473 0.07574 0.07619 0.07723 0.07791 Eigenvalues --- 0.07845 0.07905 0.07968 0.08175 0.08250 Eigenvalues --- 0.08323 0.08347 0.08381 0.08437 0.08566 Eigenvalues --- 0.08724 0.09153 0.09524 0.09680 0.09999 Eigenvalues --- 0.10461 0.10700 0.11202 0.11334 0.11532 Eigenvalues --- 0.11719 0.12263 0.12331 0.13135 0.13252 Eigenvalues --- 0.14096 0.14736 0.14830 0.15892 0.16353 Eigenvalues --- 0.16568 0.16683 0.17190 0.18313 0.18826 Eigenvalues --- 0.19982 0.22196 0.24931 0.26010 0.28834 Eigenvalues --- 0.32529 0.37309 0.38344 0.44379 0.56214 Eigenvalues --- 0.88243 RFO step: Lambda=-3.59434246D-03 EMin= 2.30788500D-03 Quartic linear search produced a step of -0.25173. Iteration 1 RMS(Cart)= 0.03314694 RMS(Int)= 0.00067573 Iteration 2 RMS(Cart)= 0.00088131 RMS(Int)= 0.00025890 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00025890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.36599 0.00104 0.00472 0.00347 0.00819 5.37417 R2 6.92628 0.00149 -0.01305 0.03985 0.02684 6.95312 R3 5.63317 -0.00116 0.00411 -0.02269 -0.01893 5.61424 R4 5.64727 -0.00068 0.00556 -0.01734 -0.01207 5.63520 R5 5.82114 0.00018 -0.00523 0.01858 0.01314 5.83428 R6 3.57652 -0.00010 -0.00274 0.00366 0.00092 3.57744 R7 5.49785 0.00029 0.00392 -0.00742 -0.00336 5.49449 R8 5.49025 0.00072 0.00538 -0.00459 0.00088 5.49114 R9 5.49171 0.00052 0.00453 -0.00703 -0.00239 5.48933 R10 2.86919 -0.00239 -0.00231 -0.00260 -0.00492 2.86427 R11 2.06436 -0.00101 -0.00128 -0.00042 -0.00170 2.06266 R12 2.07205 -0.00048 -0.00079 0.00005 -0.00074 2.07131 R13 5.43056 -0.00073 0.00557 -0.01502 -0.00937 5.42119 R14 5.44123 -0.00075 0.00571 -0.01684 -0.01106 5.43017 R15 2.63076 -0.00074 0.00033 -0.00133 -0.00100 2.62976 R16 2.33776 -0.00140 -0.00053 0.00039 -0.00013 2.33762 R17 5.44177 -0.00076 0.00333 -0.01341 -0.01008 5.43169 R18 5.42929 -0.00065 0.00589 -0.01650 -0.01059 5.41870 R19 1.86650 -0.00218 -0.00240 -0.00008 -0.00248 1.86402 R20 5.45359 -0.00078 0.00568 -0.01771 -0.01199 5.44160 R21 5.45868 -0.00078 0.00252 -0.01280 -0.01021 5.44847 R22 5.40971 -0.00024 0.00127 -0.00484 -0.00355 5.40615 R23 5.41775 -0.00020 0.00275 -0.00927 -0.00650 5.41125 R24 5.42590 0.00001 0.00278 -0.00466 -0.00187 5.42402 R25 5.40732 0.00025 -0.00519 0.00708 0.00181 5.40913 R26 5.44415 0.00018 -0.00210 0.00139 -0.00075 5.44340 R27 5.45608 -0.00035 0.00597 -0.01288 -0.00695 5.44913 R28 5.64836 0.00028 0.01372 -0.02862 -0.01489 5.63347 R29 5.43410 -0.00051 -0.00278 -0.00737 -0.01025 5.42386 R30 5.64876 -0.00068 0.01064 -0.02884 -0.01824 5.63052 R31 5.42306 -0.00049 -0.00251 -0.00830 -0.01083 5.41223 R32 5.49555 -0.00112 -0.00931 -0.00855 -0.01770 5.47785 R33 5.47015 -0.00043 -0.00591 -0.00887 -0.01451 5.45564 R34 5.62017 0.00412 0.01736 0.00446 0.02184 5.64201 R35 5.42606 -0.00124 -0.00486 -0.00718 -0.01244 5.41362 R36 5.63757 0.00019 0.01157 -0.02326 -0.01162 5.62595 R37 5.43974 -0.00061 -0.00329 -0.00715 -0.01055 5.42918 R38 5.62067 -0.00096 0.00905 -0.02876 -0.01968 5.60099 R39 5.45269 -0.00061 -0.00267 -0.00988 -0.01257 5.44011 R40 5.60049 0.00405 0.01813 -0.00150 0.01666 5.61715 R41 5.44798 -0.00107 -0.00496 -0.00593 -0.01127 5.43671 R42 5.46331 -0.00032 -0.00678 -0.00947 -0.01607 5.44724 R43 5.45970 0.00279 -0.00620 0.02997 0.02402 5.48372 R44 5.40531 0.00259 -0.00533 0.02895 0.02388 5.42920 R45 5.43824 -0.00137 -0.00878 -0.01395 -0.02262 5.41562 A1 2.76684 -0.00037 -0.00019 -0.00822 -0.00822 2.75862 A2 1.59424 0.00009 0.00525 -0.00111 0.00411 1.59835 A3 1.71980 0.00018 -0.00393 0.00620 0.00213 1.72194 A4 1.18541 -0.00033 -0.00548 0.00080 -0.00480 1.18060 A5 1.66598 0.00000 0.00110 -0.00129 -0.00010 1.66587 A6 1.66425 0.00008 -0.00064 0.00229 0.00174 1.66599 A7 1.58890 -0.00006 0.00416 -0.00785 -0.00364 1.58526 A8 2.11175 0.00002 -0.00202 0.00285 0.00084 2.11259 A9 2.07287 -0.00040 -0.00084 0.00002 -0.00075 2.07212 A10 2.07366 0.00037 0.00175 -0.00131 0.00036 2.07402 A11 1.96745 -0.00460 -0.00728 -0.03265 -0.03993 1.92752 A12 1.75152 0.00014 -0.00342 0.01222 0.00869 1.76021 A13 1.76106 0.00008 -0.00272 0.00972 0.00691 1.76797 A14 1.75994 0.00002 -0.00332 0.01050 0.00711 1.76706 A15 2.02894 -0.00019 0.00209 -0.00784 -0.00567 2.02326 A16 2.03369 -0.00031 0.00094 -0.00629 -0.00527 2.02842 A17 2.04436 0.00036 0.00259 -0.00573 -0.00321 2.04114 A18 1.95012 0.00015 0.00149 -0.00077 0.00072 1.95084 A19 1.90710 -0.00054 0.00021 -0.00287 -0.00266 1.90444 A20 1.88363 -0.00008 -0.00083 0.00008 -0.00075 1.88288 A21 1.91703 0.00030 -0.00121 0.00202 0.00082 1.91785 A22 1.91024 -0.00037 0.00018 -0.00182 -0.00164 1.90860 A23 1.89466 0.00055 0.00014 0.00345 0.00359 1.89824 A24 2.15793 0.00008 0.00149 -0.00569 -0.00427 2.15366 A25 2.15533 0.00010 0.00211 -0.00630 -0.00431 2.15101 A26 1.92079 -0.00030 -0.00125 -0.00005 -0.00145 1.91934 A27 1.92870 -0.00015 0.00047 0.00013 0.00065 1.92936 A28 2.22212 -0.00059 -0.00052 -0.00180 -0.00226 2.21985 A29 2.13139 0.00077 -0.00070 0.00275 0.00211 2.13350 A30 2.15086 0.00008 0.00032 -0.00184 -0.00168 2.14918 A31 2.15582 -0.00002 0.00162 -0.00530 -0.00360 2.15222 A32 1.92051 -0.00006 0.00082 -0.00353 -0.00277 1.91773 A33 1.92954 0.00024 -0.00046 0.00385 0.00339 1.93292 A34 2.16534 0.00004 0.00163 -0.00476 -0.00312 2.16223 A35 2.15397 0.00015 0.00019 0.00016 0.00022 2.15419 A36 1.92955 -0.00019 -0.00117 -0.00033 -0.00150 1.92804 A37 1.80817 0.00022 -0.00094 -0.00337 -0.00434 1.80383 A38 1.78603 0.00014 -0.00047 -0.00471 -0.00518 1.78086 A39 1.92511 -0.00110 0.01004 -0.02234 -0.01223 1.91289 A40 1.78226 -0.00010 0.00152 -0.00779 -0.00618 1.77607 A41 1.80569 0.00037 -0.00049 -0.00756 -0.00827 1.79742 A42 1.91722 -0.00038 0.01153 -0.01990 -0.00836 1.90886 A43 1.84559 0.00027 -0.00380 -0.00229 -0.00631 1.83928 A44 1.84610 -0.00002 -0.00166 -0.00138 -0.00302 1.84307 A45 2.01878 -0.00006 0.00797 -0.01082 -0.00280 2.01598 A46 1.47002 -0.00009 -0.00111 0.00683 0.00584 1.47586 A47 1.79776 -0.00035 -0.00370 0.00050 -0.00266 1.79510 A48 1.26971 0.00024 0.00883 -0.02254 -0.01315 1.25656 A49 1.47521 -0.00011 -0.00098 0.00571 0.00481 1.48002 A50 1.80709 -0.00012 -0.00438 0.00063 -0.00340 1.80369 A51 1.27651 -0.00006 0.00738 -0.02625 -0.01836 1.25815 A52 2.15680 0.00079 -0.00708 0.01906 0.01183 2.16863 A53 2.28233 -0.00086 0.00323 -0.00448 -0.00131 2.28102 A54 1.75936 0.00025 0.00438 -0.00898 -0.00451 1.75485 A55 2.16438 0.00057 -0.00787 0.01797 0.00986 2.17424 A56 2.25946 -0.00153 0.00354 -0.00760 -0.00421 2.25525 A57 1.76241 0.00112 0.00536 -0.00317 0.00239 1.76481 A58 1.47132 0.00013 -0.00098 0.00308 0.00213 1.47345 A59 1.79094 -0.00160 -0.00350 0.00600 0.00227 1.79320 A60 1.25476 0.00149 0.00776 0.01745 0.02515 1.27991 A61 1.48346 -0.00009 -0.00136 0.00679 0.00552 1.48898 A62 1.79886 -0.00032 -0.00396 0.00017 -0.00340 1.79546 A63 1.27135 0.00031 0.00826 -0.02038 -0.01160 1.25975 A64 1.49979 0.00005 0.00005 0.00546 0.00557 1.50536 A65 1.79587 -0.00007 -0.00407 -0.00016 -0.00396 1.79191 A66 1.27305 -0.00011 0.00732 -0.02614 -0.01837 1.25468 A67 1.48357 0.00020 0.00012 0.00142 0.00155 1.48512 A68 1.78593 -0.00161 -0.00323 0.00555 0.00222 1.78815 A69 1.24719 0.00179 0.00853 0.01641 0.02490 1.27209 A70 2.15781 0.00057 -0.00779 0.01782 0.00986 2.16767 A71 2.26395 -0.00136 0.00147 -0.00508 -0.00384 2.26011 A72 1.76415 0.00104 0.00652 -0.00613 0.00060 1.76476 A73 2.17669 -0.00038 -0.00840 0.01295 0.00437 2.18106 A74 2.26938 -0.00376 -0.00029 -0.02207 -0.02381 2.24557 A75 1.74713 0.00428 0.00873 0.02719 0.03665 1.78378 A76 2.08536 -0.00068 -0.00603 0.00736 0.00123 2.08659 A77 2.26804 -0.00325 0.00175 -0.02218 -0.02175 2.24630 A78 1.77932 0.00411 0.00747 0.03185 0.04014 1.81946 A79 2.06028 0.00036 -0.00465 0.01107 0.00634 2.06662 A80 2.28544 -0.00048 0.00180 -0.00289 -0.00120 2.28424 A81 1.78996 0.00043 0.00488 -0.00699 -0.00195 1.78801 A82 2.46513 0.00081 0.01420 -0.01490 -0.00029 2.46484 A83 2.46697 0.00023 0.01354 -0.01749 -0.00390 2.46307 A84 1.61542 0.00025 -0.00217 -0.00423 -0.00635 1.60907 A85 1.61865 0.00014 -0.00213 0.00151 -0.00055 1.61810 A86 2.47011 0.00404 0.01513 0.00386 0.01791 2.48802 A87 1.64782 0.00027 -0.00248 -0.02229 -0.02546 1.62236 D1 1.75358 0.00039 0.01254 -0.00331 0.00926 1.76284 D2 -2.63379 0.00030 0.02986 -0.01723 0.01267 -2.62112 D3 -0.51100 0.00036 0.02829 -0.01379 0.01458 -0.49642 D4 1.54345 0.00071 0.03210 -0.01759 0.01436 1.55781 D5 1.90195 -0.00003 0.01702 -0.01262 0.00441 1.90635 D6 -2.29484 -0.00016 0.01733 -0.01391 0.00347 -2.29137 D7 -0.18916 0.00026 0.01812 -0.01324 0.00483 -0.18433 D8 0.01906 0.00006 -0.00110 0.00161 0.00050 0.01955 D9 2.10545 -0.00008 -0.00080 0.00032 -0.00044 2.10501 D10 -2.07205 0.00034 -0.00001 0.00099 0.00092 -2.07113 D11 -2.10859 0.00002 0.00088 -0.00147 -0.00064 -2.10922 D12 -0.02219 -0.00012 0.00119 -0.00276 -0.00157 -0.02376 D13 2.08349 0.00030 0.00198 -0.00209 -0.00021 2.08328 D14 2.09649 -0.00035 -0.00133 0.00060 -0.00069 2.09580 D15 -2.10030 -0.00049 -0.00103 -0.00069 -0.00163 -2.10193 D16 0.00538 -0.00007 -0.00024 -0.00002 -0.00027 0.00512 D17 -1.79700 -0.00029 0.00368 -0.00590 -0.00211 -1.79911 D18 2.48384 0.00078 -0.00675 0.02131 0.01451 2.49835 D19 0.98868 -0.00066 0.00585 -0.01536 -0.00944 0.97924 D20 -1.01368 0.00041 -0.00457 0.01184 0.00719 -1.00649 D21 2.72696 -0.00056 0.00538 -0.01289 -0.00727 2.71969 D22 0.72461 0.00051 -0.00505 0.01431 0.00935 0.73396 D23 -0.65534 -0.00053 0.00058 -0.00563 -0.00510 -0.66044 D24 -2.65769 0.00054 -0.00984 0.02158 0.01152 -2.64617 D25 -2.40975 -0.00064 0.00106 -0.01592 -0.01487 -2.42462 D26 1.88189 -0.00032 -0.01186 0.01103 -0.00092 1.88097 D27 1.01841 -0.00036 0.00491 -0.01227 -0.00734 1.01107 D28 -0.97314 -0.00005 -0.00801 0.01468 0.00661 -0.96653 D29 -0.72084 -0.00042 0.00440 -0.01274 -0.00847 -0.72931 D30 -2.71239 -0.00010 -0.00852 0.01421 0.00548 -2.70691 D31 2.66157 -0.00034 0.00958 -0.02019 -0.01050 2.65107 D32 0.67002 -0.00003 -0.00334 0.00676 0.00345 0.67347 D33 -2.15403 0.00048 0.01131 -0.01357 -0.00228 -2.15631 D34 1.97924 0.00042 0.00490 0.00093 0.00578 1.98501 D35 1.06400 0.00044 0.00427 -0.00685 -0.00255 1.06144 D36 -1.08592 0.00038 -0.00214 0.00765 0.00550 -1.08042 D37 2.75344 0.00037 0.00775 -0.01268 -0.00475 2.74869 D38 0.60353 0.00031 0.00135 0.00182 0.00330 0.60683 D39 -0.62354 0.00036 0.00251 -0.00500 -0.00255 -0.62609 D40 -2.77346 0.00030 -0.00390 0.00950 0.00550 -2.76795 D41 3.08846 -0.00009 -0.00234 0.01231 0.00998 3.09844 D42 -1.06961 0.00001 -0.00273 0.01239 0.00966 -1.05995 D43 0.98751 0.00032 -0.00292 0.01498 0.01205 0.99956 D44 1.37932 -0.00024 0.00545 -0.02374 -0.01829 1.36103 D45 -1.39731 0.00025 -0.00328 0.01955 0.01626 -1.38105 D46 -0.50085 -0.00034 0.00989 -0.03941 -0.02935 -0.53020 D47 3.00571 0.00015 0.00117 0.00389 0.00520 3.01091 D48 -3.02334 -0.00024 -0.00009 -0.00654 -0.00677 -3.03012 D49 0.48322 0.00024 -0.00882 0.03675 0.02777 0.51099 D50 1.39343 0.00022 0.00416 -0.01441 -0.01023 1.38320 D51 -1.35936 0.00024 -0.00576 0.02204 0.01632 -1.34304 D52 -3.01524 0.00037 -0.00069 0.00271 0.00187 -3.01337 D53 0.51515 0.00038 -0.01062 0.03916 0.02843 0.54358 D54 -0.49661 0.00002 0.00879 -0.03057 -0.02162 -0.51823 D55 3.03379 0.00004 -0.00113 0.00588 0.00493 3.03872 D56 1.40764 -0.00020 0.00150 -0.01310 -0.01162 1.39602 D57 -1.42890 -0.00017 -0.00123 0.00836 0.00714 -1.42176 D58 -0.46792 -0.00027 0.00711 -0.03132 -0.02405 -0.49198 D59 2.97873 -0.00023 0.00438 -0.00985 -0.00530 2.97343 D60 -2.98486 0.00003 -0.00279 0.00261 -0.00035 -2.98521 D61 0.46179 0.00007 -0.00552 0.02407 0.01841 0.48020 D62 2.34235 -0.00066 0.01633 -0.06528 -0.04894 2.29342 D63 -0.84631 0.00022 0.00442 -0.03909 -0.03467 -0.88098 D64 0.22298 -0.00027 0.01591 -0.06252 -0.04661 0.17637 D65 -2.96568 0.00060 0.00399 -0.03633 -0.03235 -2.99803 D66 -1.85551 -0.00090 0.01636 -0.06686 -0.05050 -1.90601 D67 1.23901 -0.00002 0.00444 -0.04067 -0.03623 1.20277 D68 -1.11543 0.00020 -0.00237 0.02241 0.02005 -1.09538 D69 0.11984 0.00049 0.00719 0.00071 0.00846 0.12829 D70 1.70373 -0.00017 0.00582 -0.01683 -0.01096 1.69278 D71 2.93900 0.00012 0.01539 -0.03853 -0.02255 2.91645 D72 1.10652 -0.00025 0.00231 -0.02050 -0.01816 1.08835 D73 -0.13559 -0.00018 -0.00589 0.00540 -0.00099 -0.13658 D74 -1.71322 0.00012 -0.00575 0.01853 0.01278 -1.70044 D75 -2.95533 0.00020 -0.01395 0.04444 0.02995 -2.92537 D76 3.09792 0.00050 -0.00229 0.01331 0.01103 3.10895 D77 0.00052 -0.00028 0.00889 -0.01115 -0.00227 -0.00175 D78 -1.10157 -0.00016 -0.00367 0.02199 0.01837 -1.08320 D79 0.11975 0.00174 0.00476 0.03988 0.04473 0.16447 D80 1.69692 -0.00016 0.00524 -0.01059 -0.00528 1.69165 D81 2.91825 0.00173 0.01368 0.00730 0.02108 2.93932 D82 1.09708 -0.00020 0.00298 -0.01950 -0.01656 1.08051 D83 -0.14344 -0.00056 -0.00590 -0.00013 -0.00658 -0.15002 D84 -1.70025 -0.00021 -0.00569 0.01238 0.00668 -1.69357 D85 -2.94077 -0.00057 -0.01457 0.03175 0.01666 -2.92411 D86 -1.13766 0.00031 0.00052 0.01120 0.01172 -1.12594 D87 0.10951 0.00022 0.00869 -0.01444 -0.00526 0.10425 D88 1.73287 0.00032 0.00308 -0.00769 -0.00461 1.72826 D89 2.98005 0.00023 0.01125 -0.03332 -0.02159 2.95845 D90 1.15290 0.00027 -0.00059 -0.01264 -0.01332 1.13958 D91 -0.06476 -0.00193 -0.00999 -0.02910 -0.03920 -0.10396 D92 -1.71973 0.00027 -0.00339 0.00700 0.00354 -1.71619 D93 -2.93740 -0.00192 -0.01279 -0.00945 -0.02234 -2.95973 D94 -1.60959 0.00017 -0.00284 -0.00276 -0.00579 -1.61538 D95 1.01515 0.00080 -0.00048 0.01165 0.01110 1.02625 D96 0.29095 0.00002 0.00008 -0.01823 -0.01822 0.27273 D97 2.91568 0.00065 0.00244 -0.00381 -0.00133 2.91435 D98 1.61669 -0.00014 0.00274 0.00519 0.00814 1.62484 D99 -0.97573 -0.00094 -0.00121 -0.01359 -0.01469 -0.99042 D100 -0.29839 -0.00005 0.00029 0.01935 0.01976 -0.27863 D101 -2.89081 -0.00084 -0.00366 0.00057 -0.00308 -2.89389 D102 -1.62034 -0.00003 -0.00224 -0.00301 -0.00527 -1.62560 D103 0.97140 0.00096 -0.00015 0.01333 0.01311 0.98451 D104 0.28737 0.00021 0.00222 -0.02209 -0.02016 0.26721 D105 2.87910 0.00120 0.00431 -0.00575 -0.00178 2.87732 D106 1.60613 -0.00064 0.00311 0.00811 0.01158 1.61771 D107 -1.00105 -0.00226 0.00082 -0.05058 -0.04896 -1.05000 D108 -0.28600 -0.00056 -0.00283 0.02778 0.02528 -0.26072 D109 -2.89318 -0.00218 -0.00511 -0.03091 -0.03525 -2.92843 D110 -1.63495 0.00035 -0.00291 -0.00760 -0.01089 -1.64584 D111 0.83653 0.00224 0.00578 0.03913 0.04431 0.88084 D112 0.40132 0.00047 -0.00320 -0.01690 -0.02041 0.38090 D113 2.87280 0.00237 0.00550 0.02982 0.03478 2.90758 D114 1.64258 0.00022 0.00110 0.00284 0.00401 1.64659 D115 -0.83633 -0.00060 -0.00437 0.00202 -0.00229 -0.83862 D116 -0.39340 -0.00007 0.00254 0.01265 0.01540 -0.37800 D117 -2.87231 -0.00089 -0.00292 0.01183 0.00910 -2.86321 D118 -0.43320 0.00003 -0.00153 -0.00987 -0.01170 -0.44490 D119 2.28535 -0.00005 0.00219 0.00141 0.00347 2.28882 D120 -2.27555 0.00042 0.00365 -0.01233 -0.00927 -2.28482 D121 0.44301 0.00034 0.00736 -0.00105 0.00589 0.44890 D122 0.40255 -0.00048 -0.03222 0.05588 0.02384 0.42639 D123 1.79254 -0.00039 -0.02972 0.05655 0.02734 1.81988 D124 0.44095 0.00006 0.00106 0.00900 0.01026 0.45120 D125 -2.30977 -0.00008 -0.00143 -0.00057 -0.00190 -2.31167 D126 2.29013 -0.00002 -0.00458 0.01261 0.00836 2.29849 D127 -0.46059 -0.00015 -0.00707 0.00304 -0.00379 -0.46438 D128 -0.36751 -0.00011 0.02996 -0.07678 -0.04692 -0.41443 D129 -1.76183 -0.00001 0.02747 -0.07492 -0.04791 -1.80973 D130 -1.02777 -0.00093 0.00022 -0.01119 -0.01091 -1.03868 D131 1.68133 -0.00020 -0.00036 0.00715 0.00672 1.68805 D132 1.00893 0.00187 0.00239 0.01481 0.01706 1.02599 D133 -1.67623 0.00114 0.00222 -0.00652 -0.00422 -1.68045 D134 -0.44375 0.00058 0.00141 -0.01818 -0.01712 -0.46087 D135 2.29050 0.00006 0.00224 0.01451 0.01705 2.30754 D136 -2.28122 0.00263 0.00623 -0.02011 -0.01407 -2.29529 D137 0.45303 0.00212 0.00707 0.01259 0.02010 0.47312 D138 0.46054 -0.00336 -0.02751 -0.06785 -0.09547 0.36508 D139 1.85011 -0.00219 -0.02521 -0.06172 -0.08680 1.76330 D140 0.43953 0.00012 -0.00046 0.01056 0.01030 0.44983 D141 -2.28003 -0.00001 -0.00193 -0.00005 -0.00177 -2.28180 D142 2.27807 -0.00025 -0.00560 0.01198 0.00678 2.28485 D143 -0.44149 -0.00038 -0.00707 0.00136 -0.00529 -0.44679 D144 -0.39139 0.00053 0.03166 -0.05608 -0.02458 -0.41597 D145 -1.79605 0.00042 0.02954 -0.05754 -0.02848 -1.82453 D146 -0.39326 -0.00036 -0.00265 -0.00390 -0.00668 -0.39994 D147 2.25213 -0.00007 0.00138 -0.00385 -0.00263 2.24950 D148 -2.22280 -0.00028 0.00273 -0.00594 -0.00338 -2.22618 D149 0.42259 0.00001 0.00676 -0.00588 0.00067 0.42326 D150 0.38009 0.00008 -0.03127 0.08107 0.04991 0.43000 D151 1.80397 0.00014 -0.02797 0.07979 0.05228 1.85625 D152 0.38735 -0.00046 0.00332 0.00922 0.01284 0.40019 D153 -2.24598 0.00020 -0.00272 -0.00953 -0.01237 -2.25835 D154 2.21636 -0.00258 -0.00161 0.01169 0.01031 2.22668 D155 -0.41696 -0.00191 -0.00765 -0.00706 -0.01490 -0.43186 D156 -0.48721 0.00343 0.03000 0.06252 0.09260 -0.39462 D157 -1.88987 0.00210 0.02645 0.05849 0.08484 -1.80503 D158 -1.00866 -0.00202 -0.00023 -0.01634 -0.01643 -1.02509 D159 1.67360 -0.00113 -0.00170 0.00330 0.00152 1.67512 D160 1.01818 0.00540 0.00361 0.07365 0.07670 1.09488 D161 -1.68416 0.00460 0.00523 0.02512 0.03007 -1.65409 D162 -0.90673 -0.00555 -0.00863 -0.06450 -0.07256 -0.97930 D163 1.64936 -0.00479 -0.00449 -0.02711 -0.03129 1.61807 D164 0.90872 0.00103 0.00200 0.00349 0.00541 0.91413 D165 -1.64295 0.00026 -0.00038 -0.00220 -0.00253 -1.64547 Item Value Threshold Converged? Maximum Force 0.005548 0.000450 NO RMS Force 0.001202 0.000300 NO Maximum Displacement 0.284228 0.001800 NO RMS Displacement 0.033336 0.001200 NO Predicted change in Energy=-2.388713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.063898 0.315391 1.258432 2 16 0 0.863732 -0.484721 -1.463233 3 52 0 0.828258 0.047907 4.920554 4 6 0 -0.694702 0.243669 -2.253517 5 48 0 3.642324 -0.061951 5.643642 6 6 0 -0.800307 -0.114701 -3.722460 7 48 0 -0.558357 2.513985 5.583384 8 8 0 -2.070679 -0.600815 -4.016436 9 48 0 -0.669355 -2.423888 5.212776 10 8 0 0.072120 0.018697 -4.589227 11 52 0 4.031102 0.205692 1.157973 12 52 0 -0.386069 2.914352 1.070185 13 1 0 -1.572073 -0.123298 -1.717839 14 52 0 -0.530143 -2.306819 0.919471 15 1 0 -0.647591 1.333651 -2.147992 16 52 0 5.342204 2.247398 5.728276 17 1 0 -2.152153 -0.807003 -4.977596 18 52 0 5.233695 -2.444364 5.422753 19 48 0 4.647904 -2.239663 2.508544 20 48 0 4.766954 2.426791 2.808709 21 52 0 -3.398428 2.846888 5.291976 22 52 0 0.724163 5.078208 5.630072 23 52 0 0.502609 -5.045690 5.001624 24 52 0 -3.538566 -2.579993 4.975829 25 48 0 1.228174 4.606758 2.734044 26 48 0 -2.863822 2.365861 2.394261 27 48 0 -3.090846 -1.807685 2.140575 28 48 0 1.066815 -4.353005 2.175556 29 48 0 3.501078 4.410718 5.318107 30 48 0 3.312239 -4.464250 4.766452 31 52 0 4.041274 5.209497 2.554345 32 52 0 3.855388 -4.968096 1.933790 33 48 0 -4.291528 0.185130 4.722517 34 52 0 -4.884312 0.396350 1.716453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.843889 0.000000 3 Te 3.679431 6.406067 0.000000 4 C 3.928309 1.893097 7.336555 0.000000 5 Cd 5.101052 7.642446 2.907557 9.014895 0.000000 6 C 5.335684 2.830202 8.796610 1.515709 10.366466 7 Cd 5.115734 7.789055 2.905785 8.160266 4.927961 8 O 6.203970 3.891413 9.417775 2.390471 11.235920 9 Cd 5.113184 7.118976 2.904826 7.928558 4.935076 10 O 5.938583 3.263728 9.539839 2.468637 10.838102 11 Te 2.970930 4.168888 4.943695 5.828631 4.510433 12 Te 2.982020 4.419718 4.951408 4.274904 6.782540 13 H 3.999873 2.475600 7.061102 1.091511 9.021369 14 Te 3.087369 3.307598 4.837216 4.074300 6.690793 15 H 3.945856 2.461599 7.334550 1.096091 9.003368 16 Te 6.481979 8.901628 5.085850 10.206282 2.868770 17 H 7.105688 4.642216 10.372420 3.263231 12.121953 18 Te 6.507305 8.387704 5.086402 10.064618 2.873524 19 Cd 4.575607 5.759756 5.063642 7.575461 3.947463 20 Cd 4.535856 6.477772 5.062836 7.760274 3.936429 21 Te 6.526125 8.654390 5.083023 8.427416 7.626087 22 Te 6.473877 9.015577 5.081159 9.356117 5.910760 23 Te 6.562600 7.920052 5.104640 9.058032 5.925171 24 Te 6.586727 8.076627 5.096869 8.265838 7.638829 25 Cd 4.540952 6.608563 5.071872 6.899983 6.007556 26 Cd 4.574005 6.074597 5.038504 5.550731 7.666987 27 Cd 4.748423 5.511474 5.150814 5.409030 7.788109 28 Cd 4.757630 5.314663 5.192297 6.621861 6.088843 29 Cd 6.260392 8.769691 5.131874 9.607203 4.486724 30 Cd 6.340837 7.787221 5.153006 9.354146 4.500961 31 Te 5.873366 7.659101 6.524142 8.378810 6.122996 32 Te 6.013631 6.371062 6.576060 8.086987 6.154564 33 Cd 6.379455 8.080154 5.125452 7.848925 7.990966 34 Te 5.966368 6.627722 6.559051 5.773804 9.398744 6 7 8 9 10 6 C 0.000000 7 Cd 9.673017 0.000000 8 O 1.391609 10.205177 0.000000 9 Cd 9.229730 4.953005 9.511344 0.000000 10 O 1.237016 10.493139 2.302927 10.128932 0.000000 11 Te 6.874867 6.780532 8.040939 6.741692 6.981319 12 Te 5.684734 4.534197 6.408434 6.762996 6.373672 13 H 2.148069 7.828840 2.400038 7.358059 3.311858 14 Te 5.140611 6.707684 5.444894 4.297157 6.009700 15 H 2.144759 7.821466 3.042765 8.264411 2.864736 16 Te 11.516352 5.908357 12.570703 7.630563 11.797956 17 H 1.970314 11.184965 0.986397 10.423852 2.404163 18 Te 11.201403 7.626197 12.076872 5.906819 11.530319 19 Cd 8.545400 7.691357 9.507920 5.968254 8.741644 20 Cd 8.950405 6.005445 10.124339 7.672163 9.086795 21 Te 9.837748 2.874325 10.014794 5.935924 10.848112 22 Te 10.805562 2.867451 11.537659 7.641824 11.421816 23 Te 10.105537 7.655898 10.378060 2.879571 10.854389 24 Te 9.446478 5.932907 9.323769 2.883208 10.548959 25 Cd 8.251869 3.961077 9.141675 7.692510 8.718776 26 Cd 6.915602 3.937971 7.108254 5.975066 7.930828 27 Cd 6.518277 6.078097 6.356576 3.960018 7.657040 28 Cd 7.499063 7.836455 7.890726 3.995057 8.115632 29 Cd 10.986954 4.488539 11.970532 8.007213 11.366743 30 Cd 10.387167 8.021512 11.001867 4.496151 10.868483 31 Te 9.549150 6.131677 10.690691 9.355525 9.681384 32 Te 8.787724 9.422432 9.465548 6.139874 9.040518 33 Cd 9.143093 4.483438 9.050921 4.490820 10.284828 34 Te 6.820707 6.176684 6.463504 6.159860 8.029349 11 12 13 14 15 11 Te 0.000000 12 Te 5.182273 0.000000 13 H 6.306671 4.290338 0.000000 14 Te 5.212922 5.225332 3.578936 0.000000 15 H 5.838825 3.594952 1.778313 4.761947 0.000000 16 Te 5.174478 7.413215 10.434177 8.851551 9.937212 17 H 8.769459 7.317321 3.380823 6.297282 3.853928 18 Te 5.163077 8.901822 10.133799 7.315757 10.304325 19 Cd 2.860812 7.346676 7.812133 5.416810 7.905326 20 Cd 2.863509 5.460205 8.196088 7.350886 7.421667 21 Te 8.903023 5.186749 7.829117 7.342108 8.075278 22 Te 7.394385 5.167926 9.290864 8.848823 8.740807 23 Te 7.402764 8.922344 8.584022 5.023143 9.650698 24 Te 8.923897 7.441782 7.396461 5.057596 8.626887 25 Cd 5.450669 2.870269 7.073476 7.360835 6.169765 26 Cd 7.330397 2.862390 4.977338 5.427246 5.158411 27 Cd 7.466012 5.546096 4.475621 2.880526 5.850581 28 Cd 5.532105 7.493143 6.325557 2.883557 7.346449 29 Cd 5.938845 5.949274 9.787680 8.984656 9.078680 30 Cd 5.945270 9.043431 9.205781 5.849588 9.854210 31 Te 5.195000 5.203056 8.843072 8.947942 7.688928 32 Te 5.234582 8.992706 8.140258 5.229161 8.754986 33 Cd 9.053870 6.003398 6.997767 5.900931 7.861378 34 Te 8.934924 5.195401 4.799513 5.186626 5.810532 16 17 18 19 20 16 Te 0.000000 17 H 13.420523 0.000000 18 Te 4.702950 12.860752 0.000000 19 Cd 5.566188 10.214479 2.979542 0.000000 20 Cd 2.981102 10.906787 5.547902 4.677613 0.000000 21 Te 8.772023 10.971245 10.125610 9.917860 8.544973 22 Te 5.417511 12.467218 8.773137 8.870790 5.597702 23 Te 8.782871 11.162395 5.415480 5.592200 8.878709 24 Te 10.135973 10.204719 8.784686 8.556963 9.937101 25 Cd 5.608676 10.010235 8.543516 7.656297 4.157018 26 Cd 8.858247 8.057159 9.893422 8.811920 7.642266 27 Cd 10.021557 7.249198 8.970843 7.759527 8.951101 28 Cd 8.629373 8.608337 5.616947 4.171486 7.749680 29 Cd 2.870181 12.852436 7.071425 7.310023 3.440275 30 Cd 7.077575 11.755063 2.864029 3.439613 7.309952 31 Te 4.532140 11.458051 8.260219 7.473961 2.887000 32 Te 8.286863 10.058454 4.521263 2.898753 7.502052 33 Cd 9.903196 9.982657 9.906283 9.523379 9.525954 34 Te 11.140141 7.329600 11.143625 9.921649 9.922836 21 22 23 24 25 21 Te 0.000000 22 Te 4.699878 0.000000 23 Te 8.808812 10.145804 0.000000 24 Te 5.437888 8.789024 4.734071 0.000000 25 Cd 5.571858 2.977125 9.941736 8.910488 0.000000 26 Cd 2.985622 5.540842 8.547648 5.619720 4.677766 27 Cd 5.629474 8.610830 5.619893 2.972470 7.755721 28 Cd 9.027121 10.049819 2.963916 5.674032 8.978602 29 Cd 7.074562 2.872999 9.925454 9.926923 3.447014 30 Cd 9.937905 9.924841 2.878784 7.108291 9.526657 31 Te 8.271983 4.525545 11.121159 11.135247 2.882554 32 Te 11.178964 11.153264 4.545190 8.344316 9.960948 33 Cd 2.864762 7.065623 7.100925 2.876982 7.346559 34 Te 4.582287 8.288016 8.332291 4.614453 7.491697 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.187408 0.000000 28 Cd 7.787226 4.875040 0.000000 29 Cd 7.296729 9.603057 9.623102 0.000000 30 Cd 9.509019 7.412966 3.430313 8.894101 0.000000 31 Te 7.469420 10.013949 10.021593 2.927155 9.950190 32 Te 9.957246 7.634208 2.865821 9.977039 2.927943 33 Cd 3.494955 3.475539 7.469506 8.884539 8.912684 34 Te 2.901858 2.873007 7.627782 9.970047 10.005568 31 32 33 34 31 Te 0.000000 32 Te 10.198189 0.000000 33 Cd 9.968992 10.035187 0.000000 34 Te 10.175192 10.257041 3.071226 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.045445 -0.037062 2.131479 2 16 0 -0.900289 0.750455 4.727007 3 52 0 0.169696 -0.022236 -1.541627 4 6 0 -2.204682 -0.452513 5.386737 5 48 0 2.842846 1.053875 -1.929107 6 6 0 -2.638272 -0.095179 6.794460 7 48 0 -0.162577 -2.845690 -2.142702 8 8 0 -4.026579 -0.082298 6.889396 9 48 0 -2.035124 1.738852 -2.231085 10 8 0 -1.908153 0.127071 7.767980 11 52 0 2.651262 1.127419 2.576655 12 52 0 -0.512574 -2.972082 2.376199 13 1 0 -3.068168 -0.444884 4.719106 14 52 0 -2.482631 1.856031 2.041100 15 1 0 -1.766980 -1.457416 5.385506 16 52 0 5.232785 -0.498993 -1.602549 17 1 0 -4.311913 0.120685 7.811547 18 52 0 3.457450 3.854043 -1.732980 19 48 0 2.566901 3.574136 1.096551 20 48 0 4.342436 -0.751300 1.231280 21 52 0 -2.720235 -4.157034 -2.165221 22 52 0 1.923795 -4.783696 -1.805860 23 52 0 -1.890935 4.612518 -2.116261 24 52 0 -4.781933 0.871299 -2.354670 25 48 0 1.810589 -4.044687 1.075862 26 48 0 -2.808664 -3.398109 0.720980 27 48 0 -4.506223 0.426850 0.571424 28 48 0 -1.533652 4.283541 0.807593 29 48 0 4.219892 -3.157728 -1.224239 30 48 0 0.880647 5.081276 -1.494976 31 52 0 4.600764 -3.596855 1.644618 32 52 0 0.801553 5.861868 1.325887 33 48 0 -4.554842 -1.967616 -1.947215 34 52 0 -5.462810 -2.252319 0.972882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0113573 0.0112942 0.0080287 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3258.7130665234 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12107 LenP2D= 29621. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.124612017 A.U. after 15 cycles Convg = 0.3973D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12107 LenP2D= 29621. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000166578 0.001622763 0.000254411 2 16 0.000034275 -0.001532120 -0.001186352 3 52 -0.000271189 -0.000015583 -0.000342043 4 6 -0.001665828 0.001057131 -0.000403136 5 48 0.000549317 -0.000179608 0.001082034 6 6 -0.000138797 0.000314451 -0.000066111 7 48 0.000189400 0.000270317 0.001052686 8 8 0.000600684 -0.000368301 -0.000849187 9 48 0.000219703 -0.000440014 0.000845906 10 8 -0.000486956 0.000030615 0.000748662 11 52 -0.000693456 0.000038180 -0.002368301 12 52 0.000694382 -0.000691336 -0.001951967 13 1 0.000663260 -0.000029154 -0.000053521 14 52 0.000937765 -0.000140838 -0.001430591 15 1 0.000766464 -0.000346779 -0.000102167 16 52 -0.000083346 -0.000354330 -0.000401359 17 1 0.000160021 0.000191361 0.001066740 18 52 -0.000065013 0.000530567 -0.000234838 19 48 0.000361254 0.001161787 0.001402036 20 48 0.000336157 -0.001306034 0.001411168 21 52 -0.000251941 -0.000667473 -0.000926326 22 52 -0.000559708 -0.000195195 -0.000253927 23 52 -0.000754561 0.000337360 -0.000183537 24 52 -0.000090992 0.000594503 -0.000995158 25 48 -0.001256486 -0.000483510 0.001121952 26 48 -0.000404230 -0.000579866 0.001372050 27 48 -0.000773632 0.000742542 0.001394874 28 48 -0.000994204 0.000422845 0.000802711 29 48 -0.000111676 -0.000095741 0.004033881 30 48 -0.000188052 -0.000317302 0.004508855 31 52 0.000868017 0.001185633 -0.004488118 32 52 0.000827700 -0.000658037 -0.005010210 33 48 -0.000325459 0.000243719 -0.002671934 34 52 0.001740549 -0.000342552 0.002820817 ------------------------------------------------------------------- Cartesian Forces: Max 0.005010210 RMS 0.001246598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002966314 RMS 0.000899923 Search for a local minimum. Step number 19 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 DE= -1.32D-03 DEPred=-2.39D-03 R= 5.51D-01 SS= 1.41D+00 RLast= 3.41D-01 DXNew= 4.1590D+00 1.0234D+00 Trust test= 5.51D-01 RLast= 3.41D-01 DXMaxT set to 2.47D+00 ITU= 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00352 0.00637 0.00770 0.00867 Eigenvalues --- 0.01103 0.01190 0.01271 0.01401 0.01474 Eigenvalues --- 0.01569 0.01981 0.02190 0.02316 0.02428 Eigenvalues --- 0.02514 0.02567 0.02683 0.02767 0.03282 Eigenvalues --- 0.03395 0.03412 0.04052 0.04291 0.04727 Eigenvalues --- 0.05197 0.05630 0.05690 0.05840 0.05918 Eigenvalues --- 0.06119 0.06202 0.06518 0.06568 0.06667 Eigenvalues --- 0.06679 0.06695 0.06765 0.06932 0.07011 Eigenvalues --- 0.07052 0.07154 0.07251 0.07276 0.07455 Eigenvalues --- 0.07550 0.07599 0.07612 0.07746 0.07829 Eigenvalues --- 0.07886 0.07953 0.08002 0.08172 0.08242 Eigenvalues --- 0.08333 0.08352 0.08382 0.08426 0.08569 Eigenvalues --- 0.08823 0.09061 0.09492 0.09612 0.09915 Eigenvalues --- 0.10522 0.10960 0.11125 0.11325 0.11714 Eigenvalues --- 0.11993 0.12304 0.12316 0.13102 0.13223 Eigenvalues --- 0.14108 0.14616 0.15059 0.15803 0.16335 Eigenvalues --- 0.16494 0.16611 0.17400 0.18255 0.19147 Eigenvalues --- 0.21430 0.22257 0.24936 0.26009 0.28796 Eigenvalues --- 0.32508 0.37309 0.38335 0.44362 0.56125 Eigenvalues --- 0.88163 RFO step: Lambda=-1.97825778D-03 EMin= 2.26112557D-03 Quartic linear search produced a step of -0.27667. Iteration 1 RMS(Cart)= 0.02042765 RMS(Int)= 0.00027779 Iteration 2 RMS(Cart)= 0.00035191 RMS(Int)= 0.00011574 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.37417 0.00101 -0.00226 0.00929 0.00703 5.38120 R2 6.95312 0.00148 -0.00743 0.02087 0.01342 6.96653 R3 5.61424 -0.00019 0.00524 -0.00848 -0.00324 5.61100 R4 5.63520 -0.00086 0.00334 -0.00766 -0.00435 5.63085 R5 5.83428 -0.00022 -0.00364 0.00367 0.00001 5.83429 R6 3.57744 0.00027 -0.00025 0.00145 0.00119 3.57863 R7 5.49449 0.00071 0.00093 0.00070 0.00160 5.49609 R8 5.49114 0.00035 -0.00024 0.00201 0.00175 5.49289 R9 5.48933 0.00033 0.00066 0.00134 0.00199 5.49131 R10 2.86427 -0.00092 0.00136 -0.00549 -0.00413 2.86015 R11 2.06266 -0.00055 0.00047 -0.00234 -0.00186 2.06079 R12 2.07131 -0.00032 0.00021 -0.00145 -0.00125 2.07006 R13 5.42119 -0.00012 0.00259 -0.00327 -0.00068 5.42051 R14 5.43017 -0.00026 0.00306 -0.00487 -0.00183 5.42835 R15 2.62976 -0.00068 0.00028 -0.00016 0.00012 2.62988 R16 2.33762 -0.00086 0.00004 -0.00005 -0.00001 2.33761 R17 5.43169 0.00014 0.00279 -0.00203 0.00078 5.43247 R18 5.41870 -0.00026 0.00293 -0.00385 -0.00090 5.41780 R19 1.86402 -0.00109 0.00069 -0.00352 -0.00284 1.86119 R20 5.44160 -0.00034 0.00332 -0.00563 -0.00229 5.43931 R21 5.44847 0.00004 0.00282 -0.00302 -0.00019 5.44829 R22 5.40615 0.00013 0.00098 0.00015 0.00110 5.40725 R23 5.41125 0.00019 0.00180 0.00099 0.00276 5.41401 R24 5.42402 0.00005 0.00052 0.00106 0.00159 5.42561 R25 5.40913 0.00002 -0.00050 0.00127 0.00078 5.40991 R26 5.44340 0.00017 0.00021 0.00325 0.00346 5.44686 R27 5.44913 -0.00028 0.00192 -0.00280 -0.00086 5.44827 R28 5.63347 0.00182 0.00412 0.00667 0.01081 5.64427 R29 5.42386 -0.00021 0.00283 -0.00432 -0.00154 5.42231 R30 5.63052 0.00212 0.00505 0.00566 0.01073 5.64124 R31 5.41223 -0.00023 0.00300 -0.00482 -0.00188 5.41035 R32 5.47785 0.00109 0.00490 -0.00767 -0.00279 5.47506 R33 5.45564 0.00103 0.00401 -0.00359 0.00042 5.45606 R34 5.64201 -0.00221 -0.00604 0.00239 -0.00367 5.63834 R35 5.41362 -0.00015 0.00344 -0.00837 -0.00482 5.40880 R36 5.62595 0.00217 0.00322 0.00875 0.01197 5.63792 R37 5.42918 -0.00017 0.00292 -0.00490 -0.00203 5.42715 R38 5.60099 0.00249 0.00544 0.00537 0.01082 5.61181 R39 5.44011 -0.00020 0.00348 -0.00551 -0.00208 5.43804 R40 5.61715 -0.00245 -0.00461 -0.00124 -0.00586 5.61130 R41 5.43671 -0.00007 0.00312 -0.00657 -0.00335 5.43336 R42 5.44724 0.00094 0.00445 -0.00371 0.00078 5.44802 R43 5.48372 -0.00148 -0.00665 0.00242 -0.00423 5.47948 R44 5.42920 -0.00168 -0.00661 0.00081 -0.00580 5.42340 R45 5.41562 0.00085 0.00626 -0.01083 -0.00452 5.41110 A1 2.75862 -0.00031 0.00227 -0.00478 -0.00252 2.75611 A2 1.59835 0.00015 -0.00114 0.00343 0.00229 1.60063 A3 1.72194 0.00000 -0.00059 -0.00098 -0.00156 1.72038 A4 1.18060 -0.00022 0.00133 -0.00562 -0.00431 1.17630 A5 1.66587 0.00001 0.00003 0.00088 0.00092 1.66680 A6 1.66599 0.00004 -0.00048 0.00185 0.00137 1.66736 A7 1.58526 -0.00009 0.00101 0.00018 0.00120 1.58646 A8 2.11259 0.00035 -0.00023 -0.00034 -0.00062 2.11197 A9 2.07212 0.00006 0.00021 -0.00245 -0.00228 2.06984 A10 2.07402 -0.00041 -0.00010 0.00210 0.00208 2.07610 A11 1.92752 -0.00230 0.01105 -0.02442 -0.01337 1.91415 A12 1.76021 0.00017 -0.00240 0.00998 0.00759 1.76780 A13 1.76797 0.00009 -0.00191 0.00790 0.00600 1.77397 A14 1.76706 0.00009 -0.00197 0.00650 0.00453 1.77158 A15 2.02326 0.00009 0.00157 -0.00568 -0.00417 2.01909 A16 2.02842 0.00010 0.00146 -0.00550 -0.00409 2.02432 A17 2.04114 -0.00041 0.00089 -0.00428 -0.00337 2.03777 A18 1.95084 -0.00036 -0.00020 -0.00063 -0.00083 1.95001 A19 1.90444 -0.00023 0.00074 -0.00414 -0.00340 1.90103 A20 1.88288 -0.00019 0.00021 -0.00248 -0.00228 1.88060 A21 1.91785 0.00036 -0.00023 0.00149 0.00126 1.91911 A22 1.90860 0.00014 0.00045 0.00058 0.00103 1.90964 A23 1.89824 0.00029 -0.00099 0.00529 0.00430 1.90254 A24 2.15366 -0.00012 0.00118 -0.00360 -0.00248 2.15117 A25 2.15101 -0.00003 0.00119 -0.00290 -0.00178 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1.79948 A63 1.25975 0.00081 0.00321 0.01107 0.01426 1.27401 A64 1.50536 -0.00008 -0.00154 0.00267 0.00111 1.50647 A65 1.79191 -0.00082 0.00110 0.00324 0.00419 1.79610 A66 1.25468 0.00094 0.00508 0.00970 0.01476 1.26944 A67 1.48512 -0.00013 -0.00043 0.00443 0.00404 1.48916 A68 1.78815 0.00069 -0.00061 0.00257 0.00206 1.79021 A69 1.27209 -0.00054 -0.00689 0.00035 -0.00646 1.26564 A70 2.16767 0.00031 -0.00273 0.00675 0.00399 2.17166 A71 2.26011 -0.00231 0.00106 -0.01587 -0.01520 2.24491 A72 1.76476 0.00202 -0.00017 0.02150 0.02150 1.78626 A73 2.18106 0.00109 -0.00121 0.00877 0.00757 2.18863 A74 2.24557 0.00070 0.00659 -0.01413 -0.00718 2.23839 A75 1.78378 -0.00164 -0.01014 0.01163 0.00135 1.78513 A76 2.08659 0.00087 -0.00034 0.00587 0.00552 2.09211 A77 2.24630 0.00077 0.00602 -0.01197 -0.00563 2.24067 A78 1.81946 -0.00148 -0.01111 0.01288 0.00162 1.82107 A79 2.06662 -0.00001 -0.00175 0.00482 0.00304 2.06966 A80 2.28424 -0.00215 0.00033 -0.01249 -0.01258 2.27166 A81 1.78801 0.00216 0.00054 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0.02660 0.01889 0.52988 D50 1.38320 -0.00034 0.00283 -0.01350 -0.01067 1.37253 D51 -1.34304 -0.00002 -0.00452 0.01376 0.00923 -1.33381 D52 -3.01337 -0.00006 -0.00052 0.00065 0.00013 -3.01324 D53 0.54358 0.00027 -0.00786 0.02791 0.02002 0.56360 D54 -0.51823 -0.00035 0.00598 -0.02435 -0.01836 -0.53659 D55 3.03872 -0.00002 -0.00136 0.00292 0.00154 3.04025 D56 1.39602 0.00010 0.00321 -0.01019 -0.00697 1.38905 D57 -1.42176 0.00034 -0.00197 0.01177 0.00978 -1.41198 D58 -0.49198 -0.00019 0.00665 -0.02366 -0.01700 -0.50897 D59 2.97343 0.00005 0.00147 -0.00171 -0.00024 2.97319 D60 -2.98521 0.00011 0.00010 0.00147 0.00157 -2.98363 D61 0.48020 0.00035 -0.00509 0.02343 0.01833 0.49853 D62 2.29342 -0.00031 0.01354 -0.03612 -0.02258 2.27083 D63 -0.88098 -0.00003 0.00959 -0.03775 -0.02816 -0.90914 D64 0.17637 -0.00002 0.01290 -0.03149 -0.01859 0.15778 D65 -2.99803 0.00026 0.00895 -0.03312 -0.02417 -3.02220 D66 -1.90601 -0.00068 0.01397 -0.03923 -0.02526 -1.93128 D67 1.20277 -0.00039 0.01002 -0.04086 -0.03084 1.17194 D68 -1.09538 -0.00009 -0.00555 0.01924 0.01368 -1.08170 D69 0.12829 0.00093 -0.00234 0.03231 0.02998 0.15828 D70 1.69278 -0.00007 0.00303 -0.00772 -0.00471 1.68807 D71 2.91645 0.00094 0.00624 0.00535 0.01159 2.92804 D72 1.08835 0.00008 0.00503 -0.01985 -0.01481 1.07354 D73 -0.13658 -0.00096 0.00027 -0.03249 -0.03222 -0.16880 D74 -1.70044 0.00008 -0.00354 0.00723 0.00372 -1.69672 D75 -2.92537 -0.00096 -0.00829 -0.00540 -0.01368 -2.93906 D76 3.10895 0.00018 -0.00305 0.00418 0.00111 3.11006 D77 -0.00175 -0.00008 0.00063 0.00581 0.00645 0.00470 D78 -1.08320 0.00028 -0.00508 0.01384 0.00873 -1.07448 D79 0.16447 -0.00033 -0.01237 0.01439 0.00207 0.16655 D80 1.69165 0.00005 0.00146 -0.01013 -0.00871 1.68294 D81 2.93932 -0.00055 -0.00583 -0.00958 -0.01536 2.92396 D82 1.08051 0.00007 0.00458 -0.01942 -0.01484 1.06567 D83 -0.15002 -0.00084 0.00182 -0.03118 -0.02937 -0.17939 D84 -1.69357 0.00037 -0.00185 0.00543 0.00361 -1.68997 D85 -2.92411 -0.00054 -0.00461 -0.00632 -0.01092 -2.93503 D86 -1.12594 -0.00011 -0.00324 0.01659 0.01334 -1.11260 D87 0.10425 0.00097 0.00145 0.02685 0.02831 0.13257 D88 1.72826 -0.00030 0.00128 -0.00319 -0.00193 1.72633 D89 2.95845 0.00077 0.00597 0.00708 0.01304 2.97149 D90 1.13958 -0.00033 0.00368 -0.01124 -0.00752 1.13207 D91 -0.10396 0.00038 0.01084 -0.01234 -0.00154 -0.10550 D92 -1.71619 -0.00018 -0.00098 0.00793 0.00699 -1.70921 D93 -2.95973 0.00053 0.00618 0.00683 0.01296 -2.94677 D94 -1.61538 0.00045 0.00160 -0.00771 -0.00616 -1.62153 D95 1.02625 0.00122 -0.00307 0.03241 0.02909 1.05533 D96 0.27273 0.00037 0.00504 -0.02179 -0.01688 0.25585 D97 2.91435 0.00114 0.00037 0.01833 0.01836 2.93271 D98 1.62484 -0.00028 -0.00225 0.00739 0.00519 1.63002 D99 -0.99042 -0.00106 0.00406 -0.03130 -0.02700 -1.01742 D100 -0.27863 -0.00036 -0.00547 0.02118 0.01585 -0.26278 D101 -2.89389 -0.00113 0.00085 -0.01752 -0.01633 -2.91022 D102 -1.62560 0.00032 0.00146 -0.00972 -0.00836 -1.63397 D103 0.98451 0.00097 -0.00363 0.03075 0.02689 1.01140 D104 0.26721 0.00009 0.00558 -0.02177 -0.01624 0.25097 D105 2.87732 0.00074 0.00049 0.01870 0.01901 2.89633 D106 1.61771 0.00005 -0.00320 0.00213 -0.00114 1.61656 D107 -1.05000 0.00001 0.01354 -0.02044 -0.00705 -1.05705 D108 -0.26072 0.00018 -0.00699 0.01573 0.00875 -0.25197 D109 -2.92843 0.00014 0.00975 -0.00684 0.00285 -2.92558 D110 -1.64584 -0.00024 0.00301 -0.00224 0.00083 -1.64501 D111 0.88084 -0.00037 -0.01226 0.01715 0.00501 0.88585 D112 0.38090 -0.00018 0.00565 -0.01498 -0.00934 0.37156 D113 2.90758 -0.00031 -0.00962 0.00441 -0.00516 2.90242 D114 1.64659 -0.00028 -0.00111 0.00799 0.00697 1.65356 D115 -0.83862 -0.00114 0.00063 -0.03032 -0.02949 -0.86811 D116 -0.37800 -0.00009 -0.00426 0.02056 0.01634 -0.36167 D117 -2.86321 -0.00095 -0.00252 -0.01775 -0.02012 -2.88333 D118 -0.44490 0.00032 0.00324 -0.01231 -0.00912 -0.45402 D119 2.28882 -0.00007 -0.00096 0.00872 0.00789 2.29671 D120 -2.28482 0.00100 0.00256 -0.01412 -0.01146 -2.29628 D121 0.44890 0.00062 -0.00163 0.00691 0.00555 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0.02146 1.78476 D140 0.44983 -0.00025 -0.00285 0.01578 0.01301 0.46284 D141 -2.28180 0.00027 0.00049 -0.00661 -0.00632 -2.28812 D142 2.28485 -0.00108 -0.00187 0.01628 0.01439 2.29924 D143 -0.44679 -0.00057 0.00146 -0.00611 -0.00494 -0.45172 D144 -0.41597 0.00152 0.00680 0.05305 0.05990 -0.35607 D145 -1.82453 0.00123 0.00788 0.04791 0.05578 -1.76875 D146 -0.39994 0.00027 0.00185 -0.01383 -0.01206 -0.41200 D147 2.24950 -0.00038 0.00073 0.00442 0.00532 2.25482 D148 -2.22618 0.00126 0.00094 -0.01484 -0.01389 -2.24007 D149 0.42326 0.00060 -0.00018 0.00341 0.00349 0.42675 D150 0.43000 -0.00177 -0.01381 -0.04945 -0.06331 0.36669 D151 1.85625 -0.00131 -0.01446 -0.04506 -0.05953 1.79672 D152 0.40019 0.00031 -0.00355 0.00542 0.00181 0.40200 D153 -2.25835 -0.00011 0.00342 -0.00224 0.00126 -2.25709 D154 2.22668 0.00118 -0.00285 0.00657 0.00369 2.23037 D155 -0.43186 0.00075 0.00412 -0.00109 0.00314 -0.42872 D156 -0.39462 -0.00116 -0.02562 0.00508 -0.02057 -0.41519 D157 -1.80503 -0.00064 -0.02347 0.00108 -0.02245 -1.82748 D158 -1.02509 -0.00274 0.00455 -0.04676 -0.04209 -1.06717 D159 1.67512 -0.00231 -0.00042 -0.01406 -0.01442 1.66070 D160 1.09488 -0.00117 -0.02122 0.03162 0.01054 1.10542 D161 -1.65409 -0.00167 -0.00832 0.01190 0.00372 -1.65037 D162 -0.97930 0.00131 0.02008 -0.02965 -0.00971 -0.98900 D163 1.61807 0.00172 0.00866 -0.01300 -0.00448 1.61358 D164 0.91413 0.00297 -0.00150 0.04489 0.04329 0.95742 D165 -1.64547 0.00255 0.00070 0.01366 0.01429 -1.63119 Item Value Threshold Converged? Maximum Force 0.002966 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.135099 0.001800 NO RMS Displacement 0.020463 0.001200 NO Predicted change in Energy=-1.265724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.065722 0.304458 1.248436 2 16 0 0.857976 -0.508477 -1.472749 3 52 0 0.827987 0.046809 4.918260 4 6 0 -0.684149 0.265329 -2.253316 5 48 0 3.636966 -0.060346 5.664564 6 6 0 -0.813311 -0.097397 -3.717047 7 48 0 -0.561066 2.510089 5.590390 8 8 0 -2.092128 -0.572309 -3.992423 9 48 0 -0.667388 -2.425188 5.230026 10 8 0 0.048135 0.029936 -4.595620 11 52 0 4.031232 0.196297 1.147046 12 52 0 -0.383326 2.900395 1.048217 13 1 0 -1.564970 -0.073350 -1.706787 14 52 0 -0.521001 -2.322601 0.912641 15 1 0 -0.598893 1.352897 -2.153848 16 52 0 5.336128 2.249694 5.730402 17 1 0 -2.188944 -0.782384 -4.949772 18 52 0 5.232489 -2.438283 5.438049 19 48 0 4.635596 -2.240468 2.519811 20 48 0 4.752144 2.418006 2.806067 21 52 0 -3.400142 2.835658 5.277695 22 52 0 0.714898 5.077321 5.618188 23 52 0 0.502567 -5.046509 5.018262 24 52 0 -3.534950 -2.580631 4.974607 25 48 0 1.231792 4.584026 2.721550 26 48 0 -2.855181 2.352267 2.384305 27 48 0 -3.080207 -1.821176 2.140248 28 48 0 1.082347 -4.349668 2.190356 29 48 0 3.499522 4.423171 5.361439 30 48 0 3.318390 -4.481090 4.837944 31 52 0 4.038738 5.197012 2.483198 32 52 0 3.863832 -4.962235 1.894840 33 48 0 -4.288258 0.179326 4.688278 34 52 0 -4.867548 0.380423 1.698740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.847607 0.000000 3 Te 3.686531 6.415157 0.000000 4 C 3.914824 1.893729 7.332518 0.000000 5 Cd 5.123141 7.672343 2.908404 9.026125 0.000000 6 C 5.324309 2.828261 8.791085 1.513526 10.383687 7 Cd 5.134571 7.811104 2.906712 8.159524 4.923019 8 O 6.181208 3.880198 9.397374 2.389254 11.240196 9 Cd 5.129103 7.136365 2.905876 7.952331 4.930392 10 O 5.938335 3.270788 9.545803 2.465367 10.870107 11 Te 2.969214 4.174876 4.950270 5.813953 4.541946 12 Te 2.979718 4.417749 4.958575 4.234878 6.799956 13 H 3.974496 2.472807 7.044993 1.090524 9.022036 14 Te 3.087376 3.298895 4.845499 4.092345 6.707255 15 H 3.930102 2.459893 7.331887 1.095430 9.003739 16 Te 6.489093 8.918898 5.082874 10.194175 2.868409 17 H 7.084621 4.631245 10.352173 3.260825 12.129579 18 Te 6.514402 8.403549 5.083847 10.073392 2.872557 19 Cd 4.564761 5.762877 5.047978 7.573735 3.954702 20 Cd 4.525816 6.483604 5.048063 7.732054 3.944218 21 Te 6.525783 8.653514 5.077790 8.408290 7.619541 22 Te 6.480589 9.027901 5.080230 9.331301 5.910690 23 Te 6.569747 7.928005 5.104683 9.082938 5.924862 24 Te 6.585915 8.072175 5.093314 8.274626 7.633104 25 Cd 4.529057 6.607985 5.057166 6.860851 6.001365 26 Cd 4.566968 6.070276 5.030089 5.529577 7.663470 27 Cd 4.743667 5.503290 5.145941 5.421992 7.787281 28 Cd 4.748513 5.312572 5.180268 6.645670 6.082309 29 Cd 6.309039 8.832046 5.146459 9.631991 4.495853 30 Cd 6.392226 7.852397 5.168213 9.425220 4.508633 31 Te 5.856667 7.636712 6.539345 8.310339 6.158110 32 Te 5.998776 6.341276 6.591506 8.075813 6.187956 33 Cd 6.365003 8.056987 5.123126 7.821938 7.988727 34 Te 5.950818 6.605309 6.551009 5.756111 9.394083 6 7 8 9 10 6 C 0.000000 7 Cd 9.669074 0.000000 8 O 1.391670 10.182123 0.000000 9 Cd 9.246081 4.949558 9.514022 0.000000 10 O 1.237010 10.501290 2.303751 10.152976 0.000000 11 Te 6.871336 6.796039 8.031216 6.754254 6.990776 12 Te 5.646183 4.562376 6.355134 6.777172 6.346541 13 H 2.146326 7.805816 2.398121 7.379443 3.310307 14 Te 5.144996 6.725908 5.439817 4.321084 6.016584 15 H 2.143110 7.830310 3.052299 8.294589 2.851512 16 Te 11.514283 5.904601 12.556910 7.625425 11.811728 17 H 1.970072 11.161782 0.984897 10.423158 2.406202 18 Te 11.218165 7.620687 12.085763 5.903558 11.560456 19 Cd 8.554633 7.681246 9.510742 5.958274 8.765209 20 Cd 8.936026 5.999261 10.099777 7.661817 9.089310 21 Te 9.808155 2.874739 9.962943 5.928467 10.827975 22 Te 10.782381 2.866974 11.496154 7.638653 11.412385 23 Te 10.125752 7.652503 10.389578 2.878361 10.881338 24 Te 9.440266 5.927783 9.301759 2.883109 10.547170 25 Cd 8.219106 3.968098 9.094706 7.682996 8.699526 26 Cd 6.884518 3.945485 7.056773 5.975671 7.908338 27 Cd 6.512921 6.083536 6.336057 3.966517 7.654087 28 Cd 7.521485 7.830537 7.910277 4.000600 8.142480 29 Cd 11.020661 4.494516 11.988165 8.017507 11.417338 30 Cd 10.463058 8.030749 11.069220 4.501877 10.956096 31 Te 9.487686 6.167041 10.621028 9.369665 9.629810 32 Te 8.776992 9.437820 9.455409 6.171875 9.033681 33 Cd 9.099523 4.487563 8.985683 4.493070 10.247798 34 Te 6.782028 6.182734 6.403124 6.163017 7.994107 11 12 13 14 15 11 Te 0.000000 12 Te 5.177860 0.000000 13 H 6.287651 4.222498 0.000000 14 Te 5.207939 5.226569 3.606994 0.000000 15 H 5.802731 3.562926 1.779704 4.787349 0.000000 16 Te 5.189059 7.420136 10.408336 8.855658 9.909092 17 H 8.764679 7.266291 3.377725 6.286667 3.860683 18 Te 5.176556 8.905587 10.141353 7.320885 10.296356 19 Cd 2.861392 7.333734 7.810734 5.401874 7.883859 20 Cd 2.864970 5.449384 8.153443 7.339243 7.373521 21 Te 8.902461 5.195561 7.785446 7.345120 8.079196 22 Te 7.403619 5.179743 9.240263 8.855985 8.717908 23 Te 7.411127 8.927449 8.615875 5.032244 9.674955 24 Te 8.922369 7.442508 7.403263 5.064586 8.654938 25 Cd 5.437655 2.871109 7.008794 7.351595 6.128712 26 Cd 7.321318 2.862803 4.928011 5.428497 5.165695 27 Cd 7.458500 5.546074 4.488933 2.882357 5.888202 28 Cd 5.518171 7.484390 6.362618 2.883103 7.363282 29 Cd 5.992519 5.999937 9.789157 9.025622 9.094126 30 Cd 6.000735 9.085761 9.279487 5.899831 9.912903 31 Te 5.176148 5.185390 8.759807 8.933222 7.601778 32 Te 5.215139 8.976418 8.145233 5.211444 8.728612 33 Cd 9.041821 5.991891 6.955357 5.891290 7.861512 34 Te 8.917766 5.184755 4.765558 5.178490 5.831771 16 17 18 19 20 16 Te 0.000000 17 H 13.412170 0.000000 18 Te 4.698227 12.873480 0.000000 19 Cd 5.564189 10.222281 2.985218 0.000000 20 Cd 2.986821 10.889180 5.544511 4.668716 0.000000 21 Te 8.767594 10.915966 10.117434 9.896771 8.528959 22 Te 5.418841 12.427800 8.770711 8.861256 5.592793 23 Te 8.780947 11.170885 5.417677 5.585522 8.869707 24 Te 10.129132 10.175398 8.780833 8.538124 9.917907 25 Cd 5.598917 9.967395 8.526298 7.628912 4.134206 26 Cd 8.848979 8.003661 9.883578 8.787680 7.619291 27 Cd 10.014784 7.220929 8.964219 7.736504 8.930829 28 Cd 8.612674 8.626023 5.605763 4.145219 7.723207 29 Cd 2.869365 12.875462 7.077329 7.332776 3.481332 30 Cd 7.083163 11.824150 2.863033 3.482694 7.333601 31 Te 4.573208 11.392376 8.273688 7.461481 2.887224 32 Te 8.300067 10.047685 4.560470 2.897278 7.489152 33 Cd 9.899558 9.910802 9.902457 9.496990 9.501751 34 Te 11.129397 7.261525 11.132757 9.892066 9.895271 21 22 23 24 25 21 Te 0.000000 22 Te 4.698355 0.000000 23 Te 8.799261 10.143812 0.000000 24 Te 5.426438 8.781779 4.731173 0.000000 25 Cd 5.571847 2.983459 9.927430 8.895528 0.000000 26 Cd 2.983682 5.534382 8.541316 5.612952 4.668815 27 Cd 5.624237 8.607448 5.614446 2.969369 7.743247 28 Cd 9.014061 10.037588 2.969644 5.674591 8.950720 29 Cd 7.080435 2.871926 9.938528 9.934117 3.483890 30 Cd 9.943182 9.937312 2.877686 7.113276 9.539882 31 Te 8.289882 4.570601 11.129275 11.138205 2.882969 32 Te 11.181063 11.161173 4.589223 8.360561 9.936910 33 Cd 2.862213 7.063049 7.097199 2.875208 7.330781 34 Te 4.581526 8.281704 8.325199 4.612479 7.477858 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.186625 0.000000 28 Cd 7.775454 4.870589 0.000000 29 Cd 7.316708 9.626047 9.636452 0.000000 30 Cd 9.530377 7.436044 3.467980 8.921475 0.000000 31 Te 7.458450 10.002598 9.998255 3.028838 9.986460 32 Te 9.944177 7.625363 2.863429 10.011787 3.031644 33 Cd 3.476158 3.457434 7.456192 8.894542 8.922050 34 Te 2.899618 2.869940 7.616869 9.988344 10.024893 31 32 33 34 31 Te 0.000000 32 Te 10.177773 0.000000 33 Cd 9.968872 10.034716 0.000000 34 Te 10.155630 10.238137 3.051778 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.052280 -0.041874 2.138589 2 16 0 -0.923859 0.742100 4.733701 3 52 0 0.173259 -0.018917 -1.540964 4 6 0 -2.197626 -0.500813 5.380921 5 48 0 2.847080 1.053315 -1.940729 6 6 0 -2.656697 -0.154931 6.781056 7 48 0 -0.160247 -2.837838 -2.166610 8 8 0 -4.046420 -0.156338 6.854634 9 48 0 -2.024841 1.746397 -2.245335 10 8 0 -1.942597 0.064455 7.767020 11 52 0 2.642567 1.117722 2.596154 12 52 0 -0.522533 -2.974388 2.379308 13 1 0 -3.051482 -0.517677 4.702770 14 52 0 -2.483285 1.859240 2.049880 15 1 0 -1.726533 -1.489757 5.386083 16 52 0 5.232804 -0.501952 -1.598327 17 1 0 -4.348673 0.040126 7.771185 18 52 0 3.466477 3.849821 -1.722820 19 48 0 2.556598 3.558587 1.105399 20 48 0 4.323750 -0.760821 1.234994 21 52 0 -2.722875 -4.140476 -2.180581 22 52 0 1.917185 -4.782456 -1.816929 23 52 0 -1.882034 4.618276 -2.115418 24 52 0 -4.772515 0.880760 -2.360567 25 48 0 1.802290 -4.032853 1.068539 26 48 0 -2.807858 -3.390255 0.705992 27 48 0 -4.500944 0.436070 0.562728 28 48 0 -1.515430 4.276305 0.811602 29 48 0 4.232235 -3.171680 -1.274799 30 48 0 0.896504 5.098440 -1.540749 31 52 0 4.580655 -3.598165 1.703552 32 52 0 0.805496 5.848537 1.395225 33 48 0 -4.553858 -1.954314 -1.934695 34 52 0 -5.456690 -2.239766 0.966471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0113399 0.0112806 0.0080438 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3257.2832715664 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12106 LenP2D= 29626. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.125616620 A.U. after 15 cycles Convg = 0.3063D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12106 LenP2D= 29626. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000338650 0.001366277 -0.000101892 2 16 0.000363147 -0.001190576 -0.001141668 3 52 -0.000128578 -0.000035833 -0.000020803 4 6 -0.000928326 0.000457308 0.000228867 5 48 0.000092639 -0.000119124 0.000866309 6 6 -0.000491317 0.000941662 -0.000787165 7 48 -0.000005799 -0.000011678 0.000822021 8 8 0.000880704 -0.000384907 0.000310553 9 48 0.000041012 -0.000105522 0.000680759 10 8 -0.000483497 -0.000337086 0.000442745 11 52 -0.000535647 0.000044920 -0.001604315 12 52 0.000362503 -0.000686624 -0.001441349 13 1 -0.000027258 0.000146760 0.000220495 14 52 0.000233549 0.000036291 -0.000975478 15 1 0.000567611 -0.000101941 0.000014610 16 52 -0.000105547 0.000182209 -0.000448098 17 1 0.000088496 -0.000053579 -0.000224167 18 52 -0.000080838 -0.000018039 -0.000291564 19 48 0.000016053 0.000326273 0.000974474 20 48 -0.000024460 -0.000398550 0.001057059 21 52 -0.000006215 -0.000221207 -0.000799051 22 52 0.000118599 0.000026526 -0.000382518 23 52 -0.000028640 0.000032171 -0.000255990 24 52 0.000043728 0.000208619 -0.000820964 25 48 -0.000206711 -0.000249320 0.000945025 26 48 0.000115890 -0.000207010 0.001010320 27 48 -0.000016489 0.000262641 0.000923929 28 48 -0.000090513 0.000200531 0.000692247 29 48 0.000350718 0.000454480 -0.001898571 30 48 0.000249613 -0.000202618 -0.001551253 31 52 -0.000615935 -0.000823112 0.001712678 32 52 -0.000459769 0.000550009 0.001334284 33 48 -0.000624967 0.000103120 -0.001815222 34 52 0.000997595 -0.000193068 0.002323693 ------------------------------------------------------------------- Cartesian Forces: Max 0.002323693 RMS 0.000692576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001775710 RMS 0.000520258 Search for a local minimum. Step number 20 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -1.00D-03 DEPred=-1.27D-03 R= 7.94D-01 SS= 1.41D+00 RLast= 2.62D-01 DXNew= 4.1590D+00 7.8605D-01 Trust test= 7.94D-01 RLast= 2.62D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00219 0.00345 0.00632 0.00763 0.00840 Eigenvalues --- 0.00986 0.01094 0.01283 0.01401 0.01466 Eigenvalues --- 0.01551 0.01937 0.02202 0.02322 0.02436 Eigenvalues --- 0.02545 0.02595 0.02723 0.02799 0.03305 Eigenvalues --- 0.03401 0.03443 0.04146 0.04267 0.04798 Eigenvalues --- 0.05255 0.05638 0.05712 0.05850 0.05924 Eigenvalues --- 0.06134 0.06243 0.06514 0.06660 0.06675 Eigenvalues --- 0.06690 0.06749 0.06766 0.06961 0.07030 Eigenvalues --- 0.07052 0.07191 0.07250 0.07284 0.07454 Eigenvalues --- 0.07562 0.07605 0.07621 0.07745 0.07807 Eigenvalues --- 0.07851 0.07924 0.08019 0.08178 0.08215 Eigenvalues --- 0.08334 0.08374 0.08425 0.08489 0.08680 Eigenvalues --- 0.08830 0.09301 0.09568 0.09913 0.10529 Eigenvalues --- 0.10560 0.10918 0.11231 0.11398 0.11716 Eigenvalues --- 0.12074 0.12294 0.12990 0.13107 0.13864 Eigenvalues --- 0.14127 0.14781 0.15706 0.16293 0.16380 Eigenvalues --- 0.16463 0.16731 0.17297 0.18787 0.19118 Eigenvalues --- 0.21934 0.22584 0.24937 0.26037 0.28768 Eigenvalues --- 0.32608 0.37309 0.38373 0.44333 0.56151 Eigenvalues --- 0.88068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-2.44030090D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.89813 0.10187 Iteration 1 RMS(Cart)= 0.03617504 RMS(Int)= 0.00101722 Iteration 2 RMS(Cart)= 0.00165373 RMS(Int)= 0.00012282 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00012282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012282 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.38120 0.00105 -0.00072 0.00386 0.00314 5.38434 R2 6.96653 0.00130 -0.00137 0.05708 0.05546 7.02200 R3 5.61100 -0.00080 0.00033 -0.00888 -0.00856 5.60244 R4 5.63085 -0.00114 0.00044 -0.01351 -0.01309 5.61776 R5 5.83429 -0.00053 0.00000 0.00801 0.00799 5.84228 R6 3.57863 0.00051 -0.00012 0.00505 0.00492 3.58355 R7 5.49609 0.00000 -0.00016 -0.00335 -0.00353 5.49256 R8 5.49289 -0.00010 -0.00018 -0.00470 -0.00489 5.48800 R9 5.49131 -0.00010 -0.00020 -0.00321 -0.00343 5.48788 R10 2.86015 0.00021 0.00042 -0.00214 -0.00172 2.85843 R11 2.06079 0.00009 0.00019 -0.00089 -0.00070 2.06010 R12 2.07006 -0.00006 0.00013 -0.00149 -0.00136 2.06870 R13 5.42051 -0.00007 0.00007 -0.00660 -0.00656 5.41395 R14 5.42835 -0.00013 0.00019 -0.00828 -0.00812 5.42023 R15 2.62988 -0.00076 -0.00001 -0.00058 -0.00060 2.62928 R16 2.33761 -0.00069 0.00000 0.00096 0.00096 2.33857 R17 5.43247 0.00001 -0.00008 -0.00352 -0.00364 5.42883 R18 5.41780 -0.00009 0.00009 -0.00717 -0.00710 5.41069 R19 1.86119 0.00022 0.00029 -0.00097 -0.00068 1.86051 R20 5.43931 -0.00014 0.00023 -0.00882 -0.00861 5.43070 R21 5.44829 -0.00003 0.00002 -0.00342 -0.00343 5.44486 R22 5.40725 0.00008 -0.00011 -0.00104 -0.00107 5.40618 R23 5.41401 0.00007 -0.00028 -0.00009 -0.00032 5.41369 R24 5.42561 0.00007 -0.00016 -0.00110 -0.00121 5.42440 R25 5.40991 0.00010 -0.00008 0.00206 0.00208 5.41199 R26 5.44686 0.00003 -0.00035 0.00173 0.00140 5.44827 R27 5.44827 -0.00009 0.00009 -0.00774 -0.00764 5.44064 R28 5.64427 -0.00118 -0.00110 -0.01584 -0.01687 5.62740 R29 5.42231 0.00026 0.00016 0.01021 0.01029 5.43260 R30 5.64124 -0.00082 -0.00109 -0.01230 -0.01332 5.62793 R31 5.41035 0.00027 0.00019 0.00883 0.00897 5.41932 R32 5.47506 -0.00032 0.00028 0.00467 0.00499 5.48006 R33 5.45606 -0.00044 -0.00004 0.00480 0.00482 5.46089 R34 5.63834 -0.00140 0.00037 -0.01764 -0.01717 5.62117 R35 5.40880 0.00025 0.00049 0.00919 0.00964 5.41844 R36 5.63792 -0.00112 -0.00122 -0.01160 -0.01277 5.62515 R37 5.42715 0.00028 0.00021 0.00946 0.00958 5.43673 R38 5.61181 -0.00085 -0.00110 -0.00940 -0.01049 5.60132 R39 5.43804 0.00026 0.00021 0.00821 0.00835 5.44639 R40 5.61130 -0.00153 0.00060 -0.02076 -0.02013 5.59116 R41 5.43336 0.00024 0.00034 0.01123 0.01153 5.44488 R42 5.44802 -0.00052 -0.00008 0.00430 0.00428 5.45230 R43 5.47948 -0.00073 0.00043 0.00880 0.00927 5.48876 R44 5.42340 -0.00081 0.00059 0.00550 0.00614 5.42954 R45 5.41110 -0.00041 0.00046 -0.00013 0.00038 5.41148 A1 2.75611 -0.00017 0.00026 -0.01148 -0.01121 2.74490 A2 1.60063 0.00004 -0.00023 0.00336 0.00310 1.60374 A3 1.72038 -0.00003 0.00016 0.00475 0.00487 1.72524 A4 1.17630 -0.00008 0.00044 -0.00585 -0.00543 1.17087 A5 1.66680 0.00004 -0.00009 -0.00004 -0.00013 1.66667 A6 1.66736 0.00007 -0.00014 0.00173 0.00159 1.66895 A7 1.58646 -0.00009 -0.00012 -0.00545 -0.00553 1.58092 A8 2.11197 0.00013 0.00006 0.00376 0.00384 2.11580 A9 2.06984 -0.00003 0.00023 -0.00094 -0.00071 2.06913 A10 2.07610 -0.00011 -0.00021 -0.00199 -0.00223 2.07386 A11 1.91415 -0.00178 0.00136 -0.02077 -0.01941 1.89474 A12 1.76780 0.00017 -0.00077 0.01800 0.01733 1.78513 A13 1.77397 0.00011 -0.00061 0.01504 0.01451 1.78848 A14 1.77158 0.00016 -0.00046 0.01373 0.01330 1.78488 A15 2.01909 -0.00006 0.00043 -0.01150 -0.01148 2.00761 A16 2.02432 -0.00007 0.00042 -0.00937 -0.00932 2.01501 A17 2.03777 -0.00016 0.00034 -0.00960 -0.00957 2.02820 A18 1.95001 -0.00035 0.00008 -0.00366 -0.00358 1.94643 A19 1.90103 -0.00003 0.00035 -0.00341 -0.00306 1.89797 A20 1.88060 -0.00016 0.00023 -0.00312 -0.00289 1.87771 A21 1.91911 0.00033 -0.00013 0.00331 0.00317 1.92228 A22 1.90964 0.00016 -0.00011 0.00181 0.00169 1.91133 A23 1.90254 0.00005 -0.00044 0.00517 0.00472 1.90726 A24 2.15117 -0.00019 0.00025 -0.00735 -0.00754 2.14364 A25 2.14923 -0.00012 0.00018 -0.00760 -0.00779 2.14144 A26 1.91713 0.00015 0.00022 -0.00314 -0.00333 1.91381 A27 1.93004 0.00042 -0.00007 0.00172 0.00165 1.93169 A28 2.21777 -0.00005 0.00021 -0.00306 -0.00285 2.21492 A29 2.13473 -0.00035 -0.00012 0.00147 0.00134 2.13607 A30 2.14453 -0.00015 0.00047 -0.00618 -0.00606 2.13847 A31 2.15125 -0.00014 0.00010 -0.00585 -0.00617 2.14508 A32 1.91684 0.00012 0.00009 -0.00568 -0.00588 1.91096 A33 1.93420 -0.00019 -0.00013 0.00042 0.00029 1.93449 A34 2.16236 -0.00008 -0.00001 -0.00407 -0.00429 2.15807 A35 2.15099 -0.00008 0.00033 -0.00343 -0.00331 2.14768 A36 1.92693 0.00006 0.00011 -0.00232 -0.00232 1.92461 A37 1.79834 -0.00002 0.00056 -0.00621 -0.00576 1.79259 A38 1.77552 -0.00015 0.00054 -0.00759 -0.00716 1.76836 A39 1.90650 -0.00111 0.00065 -0.03156 -0.03111 1.87539 A40 1.77027 -0.00014 0.00059 -0.01053 -0.01002 1.76025 A41 1.79438 -0.00004 0.00031 -0.00640 -0.00621 1.78818 A42 1.90286 -0.00109 0.00061 -0.02957 -0.02919 1.87367 A43 1.83586 -0.00002 0.00035 -0.00091 -0.00064 1.83522 A44 1.83822 -0.00001 0.00049 -0.00393 -0.00348 1.83474 A45 2.01234 -0.00085 0.00037 -0.02004 -0.01972 1.99262 A46 1.47775 -0.00018 -0.00019 0.00731 0.00721 1.48496 A47 1.80073 0.00041 -0.00057 0.01233 0.01175 1.81248 A48 1.27267 -0.00019 -0.00164 -0.00293 -0.00463 1.26804 A49 1.48185 -0.00016 -0.00019 0.00682 0.00669 1.48854 A50 1.80888 0.00029 -0.00053 0.01252 0.01201 1.82089 A51 1.27521 -0.00011 -0.00174 -0.00220 -0.00393 1.27128 A52 2.17445 0.00089 -0.00059 0.02529 0.02474 2.19919 A53 2.26564 0.00001 0.00157 -0.01913 -0.01779 2.24785 A54 1.77407 -0.00088 -0.00196 0.00331 0.00131 1.77539 A55 2.18029 0.00097 -0.00062 0.02588 0.02528 2.20558 A56 2.23887 0.00019 0.00167 -0.02091 -0.01944 2.21943 A57 1.78446 -0.00115 -0.00200 0.00381 0.00184 1.78630 A58 1.47741 -0.00016 -0.00040 0.00643 0.00605 1.48346 A59 1.79644 0.00058 -0.00033 0.01355 0.01328 1.80972 A60 1.27303 -0.00019 0.00070 0.00007 0.00100 1.27403 A61 1.49035 -0.00020 -0.00014 0.00588 0.00583 1.49617 A62 1.79948 0.00038 -0.00041 0.01101 0.01058 1.81007 A63 1.27401 -0.00021 -0.00145 -0.00385 -0.00530 1.26871 A64 1.50647 -0.00016 -0.00011 0.00406 0.00398 1.51045 A65 1.79610 0.00027 -0.00043 0.01035 0.00986 1.80595 A66 1.26944 -0.00021 -0.00150 -0.00436 -0.00595 1.26349 A67 1.48916 -0.00015 -0.00041 0.00532 0.00491 1.49407 A68 1.79021 0.00052 -0.00021 0.01191 0.01171 1.80192 A69 1.26564 -0.00032 0.00066 -0.00106 -0.00033 1.26531 A70 2.17166 0.00092 -0.00041 0.02346 0.02305 2.19470 A71 2.24491 0.00027 0.00155 -0.01621 -0.01491 2.23001 A72 1.78626 -0.00115 -0.00219 0.00355 0.00134 1.78760 A73 2.18863 0.00094 -0.00077 0.02449 0.02375 2.21238 A74 2.23839 0.00046 0.00073 -0.01709 -0.01670 2.22169 A75 1.78513 -0.00136 -0.00014 0.00279 0.00261 1.78774 A76 2.09211 0.00079 -0.00056 0.01773 0.01718 2.10929 A77 2.24067 0.00045 0.00057 -0.01685 -0.01646 2.22422 A78 1.82107 -0.00121 -0.00016 0.00603 0.00597 1.82705 A79 2.06966 0.00067 -0.00031 0.01652 0.01621 2.08587 A80 2.27166 0.00011 0.00128 -0.01283 -0.01169 2.25997 A81 1.81082 -0.00078 -0.00232 0.00588 0.00361 1.81443 A82 2.46811 -0.00088 -0.00033 -0.02670 -0.02696 2.44115 A83 2.46745 -0.00067 -0.00045 -0.02515 -0.02552 2.44193 A84 1.59748 0.00023 0.00118 -0.00604 -0.00495 1.59253 A85 1.60633 0.00020 0.00120 -0.00532 -0.00422 1.60211 A86 2.48008 -0.00117 0.00081 -0.02607 -0.02527 2.45481 A87 1.62390 0.00012 -0.00016 -0.00563 -0.00592 1.61798 D1 1.78257 0.00011 -0.00201 0.07953 0.07752 1.86009 D2 -2.59501 0.00020 -0.00266 0.07803 0.07536 -2.51965 D3 -0.47069 0.00033 -0.00262 0.08313 0.08054 -0.39015 D4 1.58659 0.00023 -0.00293 0.07940 0.07646 1.66305 D5 1.91315 0.00014 -0.00069 0.00112 0.00043 1.91358 D6 -2.28442 0.00017 -0.00071 0.00022 -0.00049 -2.28491 D7 -0.17729 0.00010 -0.00072 0.00018 -0.00054 -0.17783 D8 0.01976 0.00006 -0.00002 0.00236 0.00235 0.02211 D9 2.10538 0.00009 -0.00004 0.00146 0.00143 2.10681 D10 -2.07067 0.00002 -0.00005 0.00143 0.00138 -2.06929 D11 -2.10877 -0.00009 -0.00005 -0.00176 -0.00182 -2.11059 D12 -0.02316 -0.00006 -0.00006 -0.00266 -0.00274 -0.02590 D13 2.08398 -0.00013 -0.00007 -0.00270 -0.00279 2.08119 D14 2.09392 0.00002 0.00019 0.00077 0.00098 2.09490 D15 -2.10365 0.00006 0.00018 -0.00013 0.00005 -2.10360 D16 0.00349 -0.00002 0.00017 -0.00016 0.00001 0.00349 D17 -1.80292 -0.00050 0.00039 -0.00985 -0.00947 -1.81239 D18 2.50509 0.00075 -0.00069 0.02873 0.02805 2.53315 D19 0.97386 -0.00065 0.00055 -0.02086 -0.02030 0.95356 D20 -1.00131 0.00060 -0.00053 0.01773 0.01722 -0.98409 D21 2.71639 -0.00052 0.00034 -0.01807 -0.01772 2.69867 D22 0.74122 0.00073 -0.00074 0.02051 0.01980 0.76102 D23 -0.66740 -0.00057 0.00071 -0.01446 -0.01379 -0.68119 D24 -2.64257 0.00068 -0.00037 0.02412 0.02373 -2.61884 D25 -2.43292 -0.00075 0.00085 -0.02622 -0.02537 -2.45829 D26 1.88205 0.00048 -0.00011 0.01101 0.01088 1.89293 D27 1.00620 -0.00057 0.00050 -0.01659 -0.01609 0.99011 D28 -0.96202 0.00067 -0.00046 0.02063 0.02016 -0.94186 D29 -0.73601 -0.00069 0.00068 -0.01840 -0.01772 -0.75373 D30 -2.70423 0.00054 -0.00027 0.01883 0.01853 -2.68570 D31 2.64863 -0.00065 0.00025 -0.02216 -0.02187 2.62676 D32 0.68041 0.00058 -0.00071 0.01506 0.01439 0.69479 D33 -2.15659 -0.00051 0.00003 -0.01510 -0.01509 -2.17168 D34 1.99308 0.00048 -0.00082 0.01030 0.00947 2.00255 D35 1.05830 -0.00052 0.00032 -0.01299 -0.01267 1.04562 D36 -1.07522 0.00047 -0.00053 0.01241 0.01189 -1.06333 D37 2.74708 -0.00053 0.00016 -0.01610 -0.01592 2.73117 D38 0.61357 0.00047 -0.00069 0.00930 0.00865 0.62221 D39 -0.63165 -0.00054 0.00057 -0.01176 -0.01123 -0.64288 D40 -2.76516 0.00045 -0.00028 0.01364 0.01333 -2.75184 D41 3.10614 0.00000 -0.00078 0.02599 0.02520 3.13135 D42 -1.05352 0.00017 -0.00066 0.02545 0.02480 -1.02872 D43 1.00797 0.00011 -0.00086 0.02799 0.02713 1.03510 D44 1.35080 -0.00027 0.00104 -0.02983 -0.02874 1.32206 D45 -1.37038 0.00019 -0.00109 0.02639 0.02526 -1.34511 D46 -0.55028 -0.00048 0.00205 -0.05351 -0.05129 -0.60157 D47 3.01173 -0.00002 -0.00008 0.00271 0.00271 3.01444 D48 -3.03213 0.00000 0.00021 -0.00674 -0.00660 -3.03873 D49 0.52988 0.00045 -0.00192 0.04949 0.04740 0.57728 D50 1.37253 -0.00023 0.00109 -0.02542 -0.02431 1.34822 D51 -1.33381 0.00024 -0.00094 0.02804 0.02708 -1.30673 D52 -3.01324 0.00002 -0.00001 0.00001 -0.00009 -3.01333 D53 0.56360 0.00048 -0.00204 0.05347 0.05130 0.61490 D54 -0.53659 -0.00043 0.00187 -0.04706 -0.04504 -0.58163 D55 3.04025 0.00003 -0.00016 0.00640 0.00635 3.04660 D56 1.38905 -0.00015 0.00071 -0.01875 -0.01805 1.37100 D57 -1.41198 0.00024 -0.00100 0.01955 0.01855 -1.39343 D58 -0.50897 -0.00042 0.00173 -0.04437 -0.04257 -0.55154 D59 2.97319 -0.00003 0.00002 -0.00607 -0.00597 2.96722 D60 -2.98363 0.00002 -0.00016 0.00364 0.00339 -2.98024 D61 0.49853 0.00041 -0.00187 0.04195 0.03999 0.53852 D62 2.27083 -0.00042 0.00230 -0.12878 -0.12648 2.14435 D63 -0.90914 0.00016 0.00287 -0.12476 -0.12190 -1.03104 D64 0.15778 -0.00038 0.00189 -0.12430 -0.12239 0.03538 D65 -3.02220 0.00021 0.00246 -0.12028 -0.11781 -3.14001 D66 -1.93128 -0.00074 0.00257 -0.13378 -0.13121 -2.06249 D67 1.17194 -0.00015 0.00314 -0.12977 -0.12663 1.04530 D68 -1.08170 0.00016 -0.00139 0.02752 0.02603 -1.05567 D69 0.15828 -0.00016 -0.00305 0.02431 0.02116 0.17944 D70 1.68807 -0.00029 0.00048 -0.02301 -0.02265 1.66542 D71 2.92804 -0.00061 -0.00118 -0.02623 -0.02751 2.90053 D72 1.07354 -0.00015 0.00151 -0.02783 -0.02620 1.04734 D73 -0.16880 0.00007 0.00328 -0.02528 -0.02193 -0.19072 D74 -1.69672 0.00032 -0.00038 0.02257 0.02234 -1.67438 D75 -2.93906 0.00053 0.00139 0.02513 0.02661 -2.91245 D76 3.11006 0.00031 -0.00011 0.00958 0.00947 3.11953 D77 0.00470 -0.00025 -0.00066 0.00591 0.00524 0.00995 D78 -1.07448 0.00018 -0.00089 0.02693 0.02592 -1.04856 D79 0.16655 -0.00017 -0.00021 0.02636 0.02632 0.19286 D80 1.68294 -0.00028 0.00089 -0.02028 -0.01950 1.66344 D81 2.92396 -0.00063 0.00157 -0.02084 -0.01910 2.90486 D82 1.06567 -0.00016 0.00151 -0.02800 -0.02637 1.03930 D83 -0.17939 0.00017 0.00299 -0.02381 -0.02074 -0.20013 D84 -1.68997 0.00030 -0.00037 0.01950 0.01922 -1.67074 D85 -2.93503 0.00063 0.00111 0.02370 0.02485 -2.91018 D86 -1.11260 0.00017 -0.00136 0.02061 0.01922 -1.09338 D87 0.13257 -0.00013 -0.00288 0.01565 0.01268 0.14525 D88 1.72633 -0.00019 0.00020 -0.01358 -0.01343 1.71290 D89 2.97149 -0.00049 -0.00133 -0.01854 -0.01997 2.95152 D90 1.13207 -0.00022 0.00077 -0.01877 -0.01801 1.11405 D91 -0.10550 0.00024 0.00016 -0.01713 -0.01708 -0.12258 D92 -1.70921 0.00014 -0.00071 0.01529 0.01461 -1.69460 D93 -2.94677 0.00060 -0.00132 0.01693 0.01554 -2.93123 D94 -1.62153 0.00013 0.00063 -0.00243 -0.00203 -1.62357 D95 1.05533 -0.00002 -0.00296 0.02960 0.02637 1.08170 D96 0.25585 -0.00044 0.00172 -0.02479 -0.02293 0.23291 D97 2.93271 -0.00059 -0.00187 0.00724 0.00547 2.93818 D98 1.63002 0.00000 -0.00053 0.00304 0.00279 1.63281 D99 -1.01742 0.00023 0.00275 -0.02434 -0.02127 -1.03869 D100 -0.26278 0.00046 -0.00161 0.02383 0.02209 -0.24069 D101 -2.91022 0.00069 0.00166 -0.00355 -0.00197 -2.91218 D102 -1.63397 -0.00006 0.00085 -0.00801 -0.00749 -1.64146 D103 1.01140 -0.00026 -0.00274 0.02508 0.02201 1.03341 D104 0.25097 -0.00053 0.00165 -0.02920 -0.02741 0.22356 D105 2.89633 -0.00072 -0.00194 0.00389 0.00209 2.89842 D106 1.61656 -0.00004 0.00012 0.00355 0.00394 1.62051 D107 -1.05705 0.00014 0.00072 -0.02953 -0.02852 -1.08557 D108 -0.25197 0.00051 -0.00089 0.02818 0.02717 -0.22480 D109 -2.92558 0.00069 -0.00029 -0.00491 -0.00529 -2.93087 D110 -1.64501 -0.00008 -0.00008 -0.00205 -0.00224 -1.64725 D111 0.88585 -0.00040 -0.00051 0.01604 0.01537 0.90122 D112 0.37156 -0.00055 0.00095 -0.01801 -0.01704 0.35452 D113 2.90242 -0.00087 0.00053 0.00008 0.00057 2.90299 D114 1.65356 0.00005 -0.00071 0.00627 0.00568 1.65924 D115 -0.86811 0.00026 0.00300 -0.01778 -0.01464 -0.88274 D116 -0.36167 0.00053 -0.00166 0.02055 0.01885 -0.34281 D117 -2.88333 0.00074 0.00205 -0.00351 -0.00146 -2.88480 D118 -0.45402 -0.00011 0.00093 -0.01306 -0.01241 -0.46643 D119 2.29671 -0.00012 -0.00080 0.00074 -0.00004 2.29667 D120 -2.29628 -0.00064 0.00117 -0.02416 -0.02323 -2.31951 D121 0.45445 -0.00065 -0.00057 -0.01036 -0.01086 0.44359 D122 0.36622 0.00083 0.00613 -0.00193 0.00416 0.37038 D123 1.76441 0.00043 0.00565 0.00080 0.00644 1.77085 D124 0.46205 0.00007 -0.00111 0.01480 0.01398 0.47604 D125 -2.32036 0.00011 0.00089 -0.00294 -0.00210 -2.32245 D126 2.31109 0.00045 -0.00128 0.02614 0.02513 2.33622 D127 -0.47132 0.00049 0.00071 0.00839 0.00905 -0.46227 D128 -0.34906 -0.00065 -0.00666 0.00282 -0.00380 -0.35286 D129 -1.74959 -0.00034 -0.00613 0.00046 -0.00564 -1.75523 D130 -1.08184 0.00054 0.00440 -0.03740 -0.03283 -1.11466 D131 1.67350 0.00074 0.00148 -0.00461 -0.00325 1.67025 D132 1.06745 -0.00083 -0.00422 0.03423 0.02984 1.09729 D133 -1.66488 -0.00105 -0.00159 0.00471 0.00322 -1.66167 D134 -0.46266 -0.00013 0.00018 -0.01667 -0.01682 -0.47948 D135 2.30794 -0.00001 -0.00004 0.00331 0.00334 2.31128 D136 -2.30041 -0.00083 0.00052 -0.02884 -0.02866 -2.32907 D137 0.47019 -0.00071 0.00030 -0.00885 -0.00850 0.46169 D138 0.38532 0.00071 -0.00206 -0.01354 -0.01556 0.36976 D139 1.78476 0.00027 -0.00219 -0.01130 -0.01337 1.77139 D140 0.46284 0.00016 -0.00133 0.01874 0.01773 0.48057 D141 -2.28812 0.00012 0.00064 -0.00077 -0.00011 -2.28823 D142 2.29924 0.00067 -0.00147 0.02905 0.02783 2.32707 D143 -0.45172 0.00063 0.00050 0.00954 0.00999 -0.44173 D144 -0.35607 -0.00083 -0.00610 0.00164 -0.00442 -0.36050 D145 -1.76875 -0.00042 -0.00568 0.00017 -0.00550 -1.77425 D146 -0.41200 -0.00011 0.00123 -0.01138 -0.01031 -0.42231 D147 2.25482 -0.00011 -0.00054 -0.00036 -0.00094 2.25388 D148 -2.24007 -0.00048 0.00141 -0.02160 -0.02027 -2.26034 D149 0.42675 -0.00048 -0.00036 -0.01058 -0.01090 0.41585 D150 0.36669 0.00068 0.00645 0.00190 0.00833 0.37502 D151 1.79672 0.00036 0.00606 0.00151 0.00753 1.80425 D152 0.40200 0.00015 -0.00018 0.00717 0.00714 0.40914 D153 -2.25709 0.00004 -0.00013 0.00143 0.00127 -2.25582 D154 2.23037 0.00080 -0.00038 0.01815 0.01792 2.24829 D155 -0.42872 0.00069 -0.00032 0.01241 0.01206 -0.41666 D156 -0.41519 -0.00074 0.00210 0.00909 0.01111 -0.40408 D157 -1.82748 -0.00030 0.00229 0.00784 0.01004 -1.81744 D158 -1.06717 0.00083 0.00429 -0.03735 -0.03292 -1.10010 D159 1.66070 0.00106 0.00147 -0.00379 -0.00247 1.65823 D160 1.10542 -0.00101 -0.00107 0.03724 0.03598 1.14140 D161 -1.65037 -0.00126 -0.00038 0.00383 0.00358 -1.64678 D162 -0.98900 0.00113 0.00099 -0.02725 -0.02614 -1.01514 D163 1.61358 0.00132 0.00046 -0.00662 -0.00617 1.60741 D164 0.95742 -0.00061 -0.00441 0.03158 0.02710 0.98452 D165 -1.63119 -0.00077 -0.00146 0.00611 0.00472 -1.62647 Item Value Threshold Converged? Maximum Force 0.001776 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.298749 0.001800 NO RMS Displacement 0.036252 0.001200 NO Predicted change in Energy=-6.263870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.059815 0.293204 1.218405 2 16 0 0.836868 -0.555820 -1.492276 3 52 0 0.827752 0.042549 4.918552 4 6 0 -0.641066 0.331076 -2.282979 5 48 0 3.623212 -0.059980 5.707762 6 6 0 -0.812824 -0.061857 -3.733535 7 48 0 -0.559911 2.493236 5.627399 8 8 0 -2.083209 -0.584820 -3.953770 9 48 0 -0.661692 -2.424473 5.277614 10 8 0 0.014167 0.076109 -4.643754 11 52 0 4.020569 0.184066 1.111702 12 52 0 -0.395683 2.876884 1.009571 13 1 0 -1.540490 0.084742 -1.718357 14 52 0 -0.528090 -2.341332 0.908909 15 1 0 -0.455461 1.407816 -2.215365 16 52 0 5.318836 2.249256 5.720634 17 1 0 -2.204554 -0.822777 -4.901381 18 52 0 5.220485 -2.428184 5.448424 19 48 0 4.613479 -2.222739 2.540016 20 48 0 4.725772 2.384235 2.805519 21 52 0 -3.393272 2.819069 5.282492 22 52 0 0.706919 5.060832 5.602893 23 52 0 0.508759 -5.039035 5.047707 24 52 0 -3.525485 -2.585171 5.004258 25 48 0 1.206510 4.539303 2.715130 26 48 0 -2.836429 2.325179 2.402526 27 48 0 -3.069056 -1.842988 2.176743 28 48 0 1.072462 -4.341770 2.222480 29 48 0 3.501390 4.439661 5.316225 30 48 0 3.330650 -4.494761 4.830402 31 52 0 4.011210 5.161384 2.448242 32 52 0 3.852959 -4.947680 1.902957 33 48 0 -4.314344 0.168500 4.692922 34 52 0 -4.855247 0.357284 1.703937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.849270 0.000000 3 Te 3.715880 6.438699 0.000000 4 C 3.892830 1.896335 7.355455 0.000000 5 Cd 5.181705 7.736286 2.906537 9.065811 0.000000 6 C 5.306087 2.826434 8.806872 1.512617 10.431515 7 Cd 5.186798 7.870038 2.904125 8.200951 4.901417 8 O 6.115629 3.819246 9.358706 2.389599 11.233160 9 Cd 5.179433 7.181153 2.904060 8.047113 4.912866 10 O 5.958643 3.317829 9.596914 2.463250 10.963467 11 Te 2.964685 4.179004 4.970534 5.768562 4.619656 12 Te 2.972791 4.422881 4.981002 4.169201 6.844683 13 H 3.928055 2.472502 7.046908 1.090156 9.046105 14 Te 3.091604 3.288898 4.857822 4.164454 6.742912 15 H 3.915253 2.459439 7.375864 1.094710 9.031387 16 Te 6.498881 8.943297 5.067813 10.161578 2.864940 17 H 7.025191 4.576409 10.313814 3.260660 12.128423 18 Te 6.527648 8.419926 5.067681 10.086917 2.868262 19 Cd 4.550291 5.770683 5.012055 7.575850 3.961411 20 Cd 4.508944 6.499118 5.014276 7.675365 3.951309 21 Te 6.536572 8.670723 5.065428 8.426214 7.596105 22 Te 6.486798 9.050143 5.066171 9.293795 5.893936 23 Te 6.587867 7.935884 5.093224 9.159648 5.909863 24 Te 6.606263 8.084142 5.085561 8.362307 7.614156 25 Cd 4.504560 6.618095 5.021885 6.789978 5.995807 26 Cd 4.551020 6.079700 4.996700 5.545270 7.638097 27 Cd 4.746505 5.511329 5.124244 5.523659 7.773909 28 Cd 4.742501 5.309268 5.152760 6.713481 6.081714 29 Cd 6.320325 8.854953 5.161499 9.580621 4.518286 30 Cd 6.413098 7.855601 5.182611 9.469077 4.530192 31 Te 5.824294 7.634825 6.514546 8.207314 6.167468 32 Te 5.978054 6.317661 6.568720 8.098370 6.198302 33 Cd 6.400735 8.081850 5.148585 7.885593 8.005429 34 Te 5.935303 6.591640 6.536765 5.801337 9.385574 6 7 8 9 10 6 C 0.000000 7 Cd 9.706675 0.000000 8 O 1.391355 10.178097 0.000000 9 Cd 9.316952 4.931183 9.519636 0.000000 10 O 1.237517 10.567339 2.304754 10.253938 0.000000 11 Te 6.848247 6.834075 7.969083 6.788436 7.013429 12 Te 5.595289 4.636646 6.282188 6.811119 6.322374 13 H 2.147540 7.792465 2.395814 7.484120 3.312851 14 Te 5.179707 6.755605 5.399016 4.371538 6.080307 15 H 2.143009 7.918206 3.105191 8.418652 2.809105 16 Te 11.503035 5.884547 12.506652 7.603074 11.844097 17 H 1.969715 11.160466 0.984538 10.419107 2.407715 18 Te 11.238714 7.593773 12.047539 5.884658 11.628813 19 Cd 8.571559 7.650903 9.470885 5.946643 8.834304 20 Cd 8.911714 5.992773 10.043182 7.632804 9.111440 21 Te 9.810565 2.872814 9.930320 5.912383 10.847343 22 Te 10.757344 2.863216 11.444999 7.616344 11.415829 23 Te 10.179838 7.629758 10.372315 2.873804 10.969674 24 Te 9.490767 5.913811 9.291277 2.881294 10.615823 25 Cd 8.175186 3.973404 9.030676 7.651842 8.688784 26 Cd 6.887972 3.951023 7.031211 5.962785 7.926808 27 Cd 6.572244 6.083229 6.335461 3.968491 7.727120 28 Cd 7.572719 7.808676 7.887902 4.002145 8.233032 29 Cd 10.989734 4.514373 11.931720 8.028018 11.419391 30 Cd 10.495715 8.037647 11.034455 4.519391 11.029576 31 Te 9.421673 6.174237 10.542606 9.348079 9.598583 32 Te 8.798343 9.418711 9.411370 6.175513 9.101330 33 Cd 9.127917 4.513692 8.961625 4.517437 10.291650 34 Te 6.788444 6.197238 6.370354 6.172134 8.005214 11 12 13 14 15 11 Te 0.000000 12 Te 5.173488 0.000000 13 H 6.240551 4.067952 0.000000 14 Te 5.206636 5.220866 3.716627 0.000000 15 H 5.709797 3.544284 1.781805 4.880827 0.000000 16 Te 5.214668 7.432614 10.347660 8.855097 9.850412 17 H 8.713384 7.204087 3.375828 6.235063 3.905068 18 Te 5.202961 8.910023 10.168006 7.325358 10.279345 19 Cd 2.860828 7.310275 7.831318 5.395397 7.841476 20 Cd 2.864799 5.449535 8.063446 7.316501 7.280649 21 Te 8.905266 5.219841 7.740881 7.346239 8.175587 22 Te 7.411742 5.204226 9.133073 8.851597 8.707515 23 Te 7.423323 8.932320 8.731102 5.048001 9.759295 24 Te 8.931047 7.455685 7.500813 5.080917 8.802951 25 Cd 5.427523 2.870469 6.858931 7.322186 6.072738 26 Cd 7.298562 2.863904 4.866282 5.416239 5.275934 27 Cd 7.450237 5.548550 4.607001 2.883099 6.057163 28 Cd 5.514377 7.465626 6.477015 2.879060 7.422046 29 Cd 6.004802 6.014708 9.688716 9.035652 9.031810 30 Cd 6.016323 9.100850 9.358745 5.908066 9.940719 31 Te 5.153652 5.168115 8.599664 8.903120 7.469247 32 Te 5.195094 8.948346 8.217571 5.193724 8.712944 33 Cd 9.071722 6.021488 6.986113 5.912168 8.009451 34 Te 8.897239 5.168970 4.772211 5.161287 5.985204 16 17 18 19 20 16 Te 0.000000 17 H 13.374079 0.000000 18 Te 4.686386 12.838498 0.000000 19 Cd 5.532866 10.189204 2.978171 0.000000 20 Cd 2.977892 10.849455 5.512627 4.615984 0.000000 21 Te 8.741709 10.880596 10.087517 9.851348 8.499609 22 Te 5.402648 12.386820 8.745371 8.814355 5.580382 23 Te 8.758359 11.141063 5.401619 5.573936 8.826978 24 Te 10.104796 10.147541 8.758649 8.511556 9.879914 25 Cd 5.584675 9.919602 8.492866 7.573858 4.127675 26 Cd 8.804769 7.978468 9.837979 8.729467 7.573162 27 Cd 9.983104 7.203335 8.931005 7.700488 8.889551 28 Cd 8.585477 8.594856 5.592373 4.138831 7.676311 29 Cd 2.874810 12.831622 7.080964 7.302853 3.468073 30 Cd 7.087113 11.782596 2.867781 3.471830 7.305279 31 Te 4.571534 11.334146 8.250151 7.409213 2.889776 32 Te 8.277642 10.000366 4.559422 2.899920 7.438642 33 Cd 9.908779 9.873424 9.910929 9.489945 9.497130 34 Te 11.100693 7.214496 11.104072 9.849484 9.854844 21 22 23 24 25 21 Te 0.000000 22 Te 4.683985 0.000000 23 Te 8.776717 10.117056 0.000000 24 Te 5.413012 8.759736 4.722125 0.000000 25 Cd 5.541529 2.976702 9.882932 8.853814 0.000000 26 Cd 2.974593 5.502859 8.509931 5.599585 4.620110 27 Cd 5.611200 8.582495 5.590878 2.958716 7.700906 28 Cd 8.976862 9.998487 2.964093 5.653764 8.895737 29 Cd 7.082641 2.876995 9.943521 9.940954 3.470172 30 Cd 9.945231 9.939320 2.882104 7.119224 9.518439 31 Te 8.267150 4.569494 11.093824 11.106039 2.885231 32 Te 11.146816 11.124631 4.591456 8.345115 9.882620 33 Cd 2.867313 7.069373 7.106801 2.881308 7.314055 34 Te 4.582992 8.262137 8.311054 4.617188 7.433485 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.180755 0.000000 28 Cd 7.730463 4.837166 0.000000 29 Cd 7.288938 9.617628 9.622083 0.000000 30 Cd 9.509944 7.418224 3.453126 8.949250 0.000000 31 Te 7.411903 9.963187 9.949731 3.001021 9.968901 32 Te 9.894037 7.591335 2.863632 9.994807 3.007969 33 Cd 3.475832 3.453691 7.447368 8.928438 8.956051 34 Te 2.904525 2.873190 7.582066 9.977365 10.016289 31 32 33 34 31 Te 0.000000 32 Te 10.124997 0.000000 33 Cd 9.964052 10.033147 0.000000 34 Te 10.111747 10.198780 3.043394 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.052009 -0.046594 2.170957 2 16 0 -0.902222 0.792618 4.757693 3 52 0 0.173101 -0.022561 -1.538021 4 6 0 -2.134657 -0.481727 5.430920 5 48 0 2.885643 0.920215 -1.986632 6 6 0 -2.620289 -0.107338 6.813673 7 48 0 -0.286178 -2.809732 -2.212319 8 8 0 -4.007378 -0.000597 6.835060 9 48 0 -1.932258 1.838219 -2.271866 10 8 0 -1.927243 0.055490 7.825911 11 52 0 2.688244 0.988397 2.628301 12 52 0 -0.663598 -2.946209 2.406925 13 1 0 -2.977585 -0.551228 4.743110 14 52 0 -2.395223 1.967803 2.073156 15 1 0 -1.621685 -1.447907 5.472721 16 52 0 5.189318 -0.740447 -1.608264 17 1 0 -4.327519 0.223341 7.738763 18 52 0 3.630714 3.677624 -1.724929 19 48 0 2.712838 3.403483 1.094973 20 48 0 4.262123 -0.943100 1.214337 21 52 0 -2.903795 -3.993221 -2.190033 22 52 0 1.687244 -4.848436 -1.828526 23 52 0 -1.660245 4.694592 -2.110950 24 52 0 -4.716982 1.104145 -2.362974 25 48 0 1.592617 -4.086924 1.047565 26 48 0 -2.934968 -3.240302 0.687526 27 48 0 -4.458066 0.650685 0.549300 28 48 0 -1.313683 4.317267 0.808531 29 48 0 4.089296 -3.372786 -1.254324 30 48 0 1.133115 5.070275 -1.508846 31 52 0 4.386564 -3.788566 1.702851 32 52 0 1.075246 5.775312 1.414756 33 48 0 -4.663224 -1.744064 -1.930835 34 52 0 -5.535255 -1.978619 0.975502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0113529 0.0112874 0.0080899 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3258.9318037032 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12103 LenP2D= 29622. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.126614144 A.U. after 15 cycles Convg = 0.5182D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7531, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12103 LenP2D= 29622. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000317540 0.000687522 -0.000368168 2 16 0.000606610 -0.000551004 -0.001295950 3 52 -0.000153970 -0.000032256 0.000345721 4 6 -0.000798370 0.000211453 0.000023295 5 48 -0.000152039 -0.000064183 0.000479212 6 6 -0.000755957 0.000866834 -0.000467992 7 48 0.000023395 -0.000218317 0.000490124 8 8 0.001066177 -0.000307395 0.000215671 9 48 0.000081803 0.000154343 0.000453863 10 8 -0.000636658 -0.000369403 0.000482155 11 52 -0.000220714 0.000072756 -0.000914780 12 52 0.000255974 -0.000440712 -0.000720573 13 1 -0.000276921 0.000196375 0.000253779 14 52 -0.000255035 0.000360690 -0.000670586 15 1 0.000730734 -0.000194189 0.000185889 16 52 0.000194680 0.000502112 -0.000186176 17 1 0.000043565 -0.000277593 -0.000502019 18 52 0.000238804 -0.000404509 -0.000143263 19 48 0.000174174 0.000468370 0.000484281 20 48 0.000122891 -0.000582420 0.000461230 21 52 -0.000412217 -0.000163200 -0.000509376 22 52 0.000274124 0.000428961 -0.000228782 23 52 0.000100817 -0.000475616 -0.000129627 24 52 -0.000465770 0.000225806 -0.000375326 25 48 -0.000348393 -0.000138477 0.000447584 26 48 -0.000119965 -0.000358575 0.000347519 27 48 0.000105389 0.000435434 0.000155489 28 48 -0.000307153 0.000126197 0.000317244 29 48 0.000109418 0.000079110 -0.000839588 30 48 0.000068194 0.000087358 -0.000629477 31 52 -0.000331263 -0.000281089 0.001135891 32 52 -0.000116445 0.000086922 0.000877631 33 48 -0.000127797 0.000034080 -0.001892787 34 52 0.000964377 -0.000165385 0.002717894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002717894 RMS 0.000552426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001522177 RMS 0.000431156 Search for a local minimum. Step number 21 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -9.98D-04 DEPred=-6.26D-04 R= 1.59D+00 SS= 1.41D+00 RLast= 4.36D-01 DXNew= 4.1590D+00 1.3090D+00 Trust test= 1.59D+00 RLast= 4.36D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.00109 0.00423 0.00598 0.00809 0.00833 Eigenvalues --- 0.01011 0.01135 0.01306 0.01406 0.01461 Eigenvalues --- 0.01556 0.01868 0.02237 0.02371 0.02426 Eigenvalues --- 0.02605 0.02697 0.02786 0.02828 0.03333 Eigenvalues --- 0.03418 0.03504 0.04133 0.04228 0.04770 Eigenvalues --- 0.05308 0.05593 0.05727 0.05871 0.05937 Eigenvalues --- 0.06080 0.06219 0.06485 0.06631 0.06672 Eigenvalues --- 0.06681 0.06727 0.06754 0.06963 0.07026 Eigenvalues --- 0.07069 0.07178 0.07276 0.07281 0.07450 Eigenvalues --- 0.07551 0.07601 0.07620 0.07744 0.07809 Eigenvalues --- 0.07892 0.07919 0.07997 0.08177 0.08234 Eigenvalues --- 0.08326 0.08368 0.08417 0.08462 0.08656 Eigenvalues --- 0.08835 0.09284 0.09554 0.09948 0.10316 Eigenvalues --- 0.10559 0.10933 0.11254 0.11427 0.11697 Eigenvalues --- 0.12129 0.12280 0.12627 0.12817 0.13067 Eigenvalues --- 0.14095 0.14782 0.15492 0.15622 0.16151 Eigenvalues --- 0.16408 0.16416 0.17473 0.18555 0.19322 Eigenvalues --- 0.20629 0.22242 0.24980 0.26082 0.28785 Eigenvalues --- 0.32539 0.37312 0.38348 0.44308 0.56149 Eigenvalues --- 0.88032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-2.25769055D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.10314 -1.24167 0.13853 Iteration 1 RMS(Cart)= 0.08841164 RMS(Int)= 0.03502393 Iteration 2 RMS(Cart)= 0.04656318 RMS(Int)= 0.00741546 Iteration 3 RMS(Cart)= 0.01302119 RMS(Int)= 0.00077909 Iteration 4 RMS(Cart)= 0.00037600 RMS(Int)= 0.00073631 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00073631 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.38434 0.00118 0.00249 0.02818 0.03067 5.41501 R2 7.02200 0.00123 0.05932 0.09794 0.15555 7.17754 R3 5.60244 -0.00028 -0.00899 -0.00282 -0.01186 5.59058 R4 5.61776 -0.00063 -0.01384 -0.01419 -0.02823 5.58953 R5 5.84228 -0.00041 0.00881 0.01087 0.01961 5.86190 R6 3.58355 0.00047 0.00527 0.00630 0.01156 3.59512 R7 5.49256 0.00018 -0.00411 0.00067 -0.00346 5.48909 R8 5.48800 0.00005 -0.00564 0.00053 -0.00500 5.48300 R9 5.48788 0.00004 -0.00406 0.00179 -0.00224 5.48563 R10 2.85843 0.00032 -0.00132 0.00188 0.00056 2.85899 R11 2.06010 0.00032 -0.00051 -0.00052 -0.00103 2.05906 R12 2.06870 -0.00006 -0.00133 -0.00098 -0.00231 2.06640 R13 5.41395 0.00026 -0.00714 0.00046 -0.00682 5.40713 R14 5.42023 0.00021 -0.00870 -0.00114 -0.00999 5.41024 R15 2.62928 -0.00075 -0.00067 -0.00228 -0.00296 2.62633 R16 2.33857 -0.00082 0.00106 -0.00072 0.00034 2.33891 R17 5.42883 0.00019 -0.00412 0.00093 -0.00337 5.42546 R18 5.41069 0.00022 -0.00771 -0.00015 -0.00797 5.40273 R19 1.86051 0.00054 -0.00035 0.00129 0.00093 1.86144 R20 5.43070 0.00019 -0.00918 -0.00209 -0.01137 5.41934 R21 5.44486 0.00019 -0.00376 0.00083 -0.00308 5.44177 R22 5.40618 0.00013 -0.00133 0.00053 -0.00031 5.40587 R23 5.41369 0.00007 -0.00074 -0.00025 -0.00065 5.41304 R24 5.42440 0.00013 -0.00155 0.00136 0.00013 5.42453 R25 5.41199 0.00009 0.00219 0.00120 0.00400 5.41599 R26 5.44827 -0.00010 0.00107 -0.00137 -0.00013 5.44814 R27 5.44064 0.00018 -0.00831 0.00040 -0.00783 5.43281 R28 5.62740 -0.00052 -0.02011 -0.00015 -0.01981 5.60759 R29 5.43260 0.00008 0.01156 0.01014 0.02103 5.45363 R30 5.62793 -0.00031 -0.01618 0.00160 -0.01407 5.61386 R31 5.41932 0.00011 0.01016 0.00954 0.01926 5.43858 R32 5.48006 0.00005 0.00589 0.01069 0.01678 5.49683 R33 5.46089 -0.00002 0.00526 0.01165 0.01739 5.47827 R34 5.62117 -0.00126 -0.01844 -0.01140 -0.02925 5.59192 R35 5.41844 0.00011 0.01130 0.00872 0.01960 5.43803 R36 5.62515 -0.00052 -0.01574 0.00221 -0.01317 5.61198 R37 5.43673 0.00011 0.01085 0.01026 0.02043 5.45716 R38 5.60132 -0.00028 -0.01307 0.00328 -0.00967 5.59166 R39 5.44639 0.00016 0.00950 0.01001 0.01900 5.46539 R40 5.59116 -0.00120 -0.02140 -0.01251 -0.03366 5.55751 R41 5.44488 0.00004 0.01318 0.00993 0.02263 5.46751 R42 5.45230 -0.00017 0.00461 0.00806 0.01312 5.46542 R43 5.48876 -0.00089 0.01082 -0.00241 0.00868 5.49744 R44 5.42954 -0.00090 0.00758 -0.00507 0.00291 5.43246 R45 5.41148 0.00004 0.00105 0.00638 0.00777 5.41925 A1 2.74490 -0.00017 -0.01201 -0.01539 -0.02727 2.71763 A2 1.60374 0.00008 0.00310 0.00536 0.00826 1.61200 A3 1.72524 0.00009 0.00559 0.00971 0.01505 1.74030 A4 1.17087 -0.00011 -0.00540 -0.00895 -0.01439 1.15648 A5 1.66667 -0.00002 -0.00027 -0.00123 -0.00151 1.66516 A6 1.66895 -0.00003 0.00157 -0.00123 0.00032 1.66927 A7 1.58092 -0.00005 -0.00627 -0.00584 -0.01188 1.56904 A8 2.11580 0.00013 0.00432 0.00630 0.01062 2.12642 A9 2.06913 0.00014 -0.00047 0.00278 0.00228 2.07141 A10 2.07386 -0.00025 -0.00275 -0.00722 -0.01009 2.06377 A11 1.89474 -0.00068 -0.01956 -0.02787 -0.04743 1.84731 A12 1.78513 0.00012 0.01806 0.01817 0.03682 1.82195 A13 1.78848 0.00008 0.01518 0.01654 0.03222 1.82069 A14 1.78488 0.00009 0.01404 0.01426 0.02846 1.81334 A15 2.00761 -0.00002 -0.01208 -0.01248 -0.02691 1.98070 A16 2.01501 0.00000 -0.00971 -0.01018 -0.02198 1.99303 A17 2.02820 -0.00018 -0.01009 -0.01133 -0.02309 2.00511 A18 1.94643 -0.00061 -0.00384 -0.01094 -0.01480 1.93163 A19 1.89797 0.00014 -0.00290 -0.00286 -0.00576 1.89221 A20 1.87771 -0.00027 -0.00287 -0.00925 -0.01210 1.86561 A21 1.92228 0.00024 0.00332 0.00376 0.00695 1.92924 A22 1.91133 0.00048 0.00172 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-0.02400 -0.04165 -1.08033 D100 -0.24069 0.00032 0.02217 0.02952 0.05097 -0.18972 D101 -2.91218 0.00054 0.00009 -0.00194 -0.00227 -2.91445 D102 -1.64146 -0.00010 -0.00710 -0.01488 -0.02410 -1.66556 D103 1.03341 -0.00029 0.02055 0.02384 0.04224 1.07565 D104 0.22356 -0.00033 -0.02799 -0.03405 -0.06119 0.16237 D105 2.89842 -0.00052 -0.00033 0.00467 0.00515 2.90357 D106 1.62051 0.00009 0.00451 0.00750 0.01353 1.63404 D107 -1.08557 0.00030 -0.03048 -0.02688 -0.05583 -1.14140 D108 -0.22480 0.00038 0.02876 0.03278 0.06079 -0.16401 D109 -2.93087 0.00059 -0.00623 -0.00159 -0.00857 -2.93945 D110 -1.64725 -0.00008 -0.00259 -0.00570 -0.00894 -1.65620 D111 0.90122 -0.00045 0.01626 0.01375 0.02923 0.93045 D112 0.35452 -0.00048 -0.01750 -0.02695 -0.04425 0.31027 D113 2.90299 -0.00085 0.00135 -0.00749 -0.00607 2.89692 D114 1.65924 0.00006 0.00530 0.01098 0.01713 1.67637 D115 -0.88274 0.00026 -0.01206 -0.01489 -0.02604 -0.90878 D116 -0.34281 0.00041 0.01853 0.02817 0.04637 -0.29645 D117 -2.88480 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D135 2.31128 0.00001 0.00362 0.00274 0.00630 2.31757 D136 -2.32907 -0.00069 -0.03091 -0.02725 -0.06005 -2.38912 D137 0.46169 -0.00051 -0.00897 -0.00323 -0.01213 0.44956 D138 0.36976 0.00081 -0.01997 0.00431 -0.01566 0.35411 D139 1.77139 0.00045 -0.01772 0.00749 -0.00970 1.76169 D140 0.48057 0.00009 0.01775 0.02354 0.04328 0.52385 D141 -2.28823 0.00012 0.00075 -0.00112 -0.00014 -2.28837 D142 2.32707 0.00025 0.02871 0.02743 0.05763 2.38470 D143 -0.44173 0.00028 0.01170 0.00278 0.01421 -0.42753 D144 -0.36050 -0.00045 -0.01318 0.00322 -0.00955 -0.37004 D145 -1.77425 -0.00017 -0.01380 0.00012 -0.01374 -1.78799 D146 -0.42231 -0.00007 -0.00970 -0.01653 -0.02726 -0.44957 D147 2.25388 -0.00013 -0.00177 -0.00269 -0.00472 2.24917 D148 -2.26034 -0.00010 -0.02043 -0.01888 -0.03972 -2.30006 D149 0.41585 -0.00016 -0.01250 -0.00504 -0.01718 0.39867 D150 0.37502 0.00036 0.01796 0.00829 0.02595 0.40098 D151 1.80425 0.00014 0.01655 0.01087 0.02708 1.83133 D152 0.40914 0.00018 0.00763 0.01402 0.02274 0.43188 D153 -2.25582 -0.00003 0.00123 0.00293 0.00429 -2.25152 D154 2.24829 0.00068 0.01926 0.01810 0.03823 2.28653 D155 -0.41666 0.00048 0.01286 0.00701 0.01979 -0.39688 D156 -0.40408 -0.00083 0.01510 -0.00782 0.00708 -0.39700 D157 -1.81744 -0.00046 0.01419 -0.01134 0.00260 -1.81484 D158 -1.10010 0.00059 -0.03049 -0.03956 -0.06898 -1.16908 D159 1.65823 0.00071 -0.00073 -0.00083 -0.00242 1.65582 D160 1.14140 -0.00135 0.03823 0.02683 0.06380 1.20520 D161 -1.64678 -0.00150 0.00344 -0.00893 -0.00462 -1.65140 D162 -1.01514 0.00140 -0.02749 -0.01871 -0.04556 -1.06070 D163 1.60741 0.00152 -0.00619 0.00557 -0.00070 1.60671 D164 0.98452 -0.00042 0.02390 0.03093 0.05439 1.03891 D165 -1.62647 -0.00053 0.00322 0.00249 0.00601 -1.62046 Item Value Threshold Converged? Maximum Force 0.001522 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 1.078093 0.001800 NO RMS Displacement 0.125544 0.001200 NO Predicted change in Energy=-1.227245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.104113 0.369302 1.130075 2 16 0 0.879064 -0.501657 -1.590566 3 52 0 0.824737 0.043014 4.903900 4 6 0 -0.641180 0.396103 -2.299242 5 48 0 3.576987 -0.095118 5.822236 6 6 0 -0.937989 -0.082927 -3.703287 7 48 0 -0.551050 2.459238 5.733143 8 8 0 -1.915814 -1.070526 -3.708395 9 48 0 -0.680052 -2.410407 5.282060 10 8 0 -0.402869 0.316351 -4.745455 11 52 0 4.058603 0.235903 1.056724 12 52 0 -0.346449 2.940911 0.952346 13 1 0 -1.490046 0.206069 -1.643070 14 52 0 -0.513675 -2.255320 0.788870 15 1 0 -0.404419 1.463620 -2.307736 16 52 0 5.288760 2.197589 5.798914 17 1 0 -2.084972 -1.393279 -4.623549 18 52 0 5.165544 -2.448256 5.453637 19 48 0 4.582083 -2.142984 2.556811 20 48 0 4.715830 2.335894 2.890626 21 52 0 -3.362708 2.823082 5.280373 22 52 0 0.716299 5.021242 5.671148 23 52 0 0.469602 -5.017166 4.954472 24 52 0 -3.532771 -2.551735 4.915347 25 48 0 1.214158 4.498348 2.790518 26 48 0 -2.738527 2.368956 2.423709 27 48 0 -3.021071 -1.770444 2.126678 28 48 0 1.046174 -4.245596 2.156652 29 48 0 3.525563 4.436856 5.345649 30 48 0 3.307176 -4.515320 4.707680 31 52 0 4.024217 5.126556 2.519223 32 52 0 3.828315 -4.854043 1.819856 33 48 0 -4.346817 0.206453 4.597843 34 52 0 -4.781814 0.450292 1.644809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.865502 0.000000 3 Te 3.798193 6.517493 0.000000 4 C 3.847984 1.902455 7.359269 0.000000 5 Cd 5.324206 7.898968 2.904704 9.164750 0.000000 6 C 5.266505 2.817908 8.786736 1.512913 10.541382 7 Cd 5.319364 8.028004 2.901477 8.293604 4.855240 8 O 5.882504 3.552486 9.106164 2.400293 11.043334 9 Cd 5.305563 7.301175 2.902873 8.084191 4.875934 10 O 6.065941 3.502258 9.730970 2.459087 11.299763 11 Te 2.958410 4.202572 5.029499 5.777208 4.801212 12 Te 2.957853 4.451917 5.038279 4.139534 6.951738 13 H 3.800873 2.473118 6.946050 1.089609 9.027532 14 Te 3.101983 3.267533 4.899710 4.072190 6.836283 15 H 3.910466 2.454379 7.452291 1.093490 9.185734 16 Te 6.530848 9.018635 5.036938 10.197533 2.861331 17 H 6.810370 4.333530 10.064871 3.269377 11.952298 18 Te 6.567119 8.472542 5.035003 10.095324 2.862977 19 Cd 4.521441 5.797159 4.940148 7.570383 3.983337 20 Cd 4.473425 6.546263 4.944813 7.706820 3.975062 21 Te 6.572556 8.732486 5.040357 8.411154 7.547772 22 Te 6.512472 9.124768 5.038172 9.314600 5.863745 23 Te 6.636464 7.962098 5.072879 9.118864 5.885186 24 Te 6.660438 8.123671 5.071561 8.312722 7.576680 25 Cd 4.451764 6.656292 4.946517 6.795318 5.989508 26 Cd 4.520839 6.118970 4.925261 5.531481 7.583361 27 Cd 4.752775 5.535231 5.078566 5.472347 7.745853 28 Cd 4.728054 5.299684 5.097900 6.651881 6.088349 29 Cd 6.338730 8.916499 5.176432 9.598635 4.557255 30 Cd 6.443002 7.853224 5.194171 9.423828 4.566532 31 Te 5.752236 7.645858 6.462643 8.207358 6.194819 32 Te 5.931307 6.266764 6.520275 8.031649 6.223309 33 Cd 6.462552 8.130662 5.183180 7.831826 8.023513 34 Te 5.908946 6.589340 6.497765 5.718682 9.360444 6 7 8 9 10 6 C 0.000000 7 Cd 9.780518 0.000000 8 O 1.389791 10.171748 0.000000 9 Cd 9.285480 4.892193 9.173368 0.000000 10 O 1.237696 10.696492 2.299549 10.395340 0.000000 11 Te 6.908349 6.932605 7.752857 6.878319 7.319596 12 Te 5.582870 4.809355 6.346420 6.891612 6.273471 13 H 2.152390 7.769620 2.465065 7.447110 3.289211 14 Te 5.007874 6.831859 4.857482 4.498943 6.103648 15 H 2.150364 8.103610 3.266199 8.525788 2.694198 16 Te 11.587277 5.846038 12.368323 7.558272 12.129197 17 H 1.969638 11.155980 0.985033 10.056313 2.401493 18 Te 11.255983 7.539302 11.661330 5.848236 11.944528 19 Cd 8.596735 7.590690 9.089866 5.931995 9.177209 20 Cd 9.016433 5.986246 9.956380 7.573762 9.412193 21 Te 9.748348 2.871028 9.902103 5.880990 10.749957 22 Te 10.801354 2.859000 11.489712 7.571697 11.484518 23 Te 10.064036 7.585821 9.813840 2.867789 11.103882 24 Te 9.333208 5.888065 8.898172 2.879663 10.552408 25 Cd 8.233426 3.991612 9.112900 7.584636 8.768965 26 Cd 6.840596 3.968067 7.078814 5.937154 7.814436 27 Cd 6.416809 6.082582 5.979930 3.980748 7.644338 28 Cd 7.456782 7.765128 7.297481 4.014468 8.399415 29 Cd 11.055993 4.547515 11.912832 8.035935 11.586265 30 Cd 10.412103 8.036288 10.486971 4.545169 11.245943 31 Te 9.512194 6.194912 10.605236 9.304258 9.773061 32 Te 8.717012 9.379591 8.824488 6.187374 9.366921 33 Cd 8.978453 4.557609 8.748374 4.556454 10.142190 34 Te 6.607681 6.216889 6.259684 6.183659 7.747811 11 12 13 14 15 11 Te 0.000000 12 Te 5.170344 0.000000 13 H 6.170680 3.939969 0.000000 14 Te 5.213796 5.201491 3.595284 0.000000 15 H 5.722364 3.579649 1.789358 4.840601 0.000000 16 Te 5.277297 7.469762 10.261651 8.865506 9.933216 17 H 8.524275 7.273120 3.434401 5.701436 4.043404 18 Te 5.269049 8.926748 10.084918 7.351926 10.323090 19 Cd 2.860663 7.260216 7.747761 5.394904 7.844528 20 Cd 2.864456 5.454324 7.975177 7.269412 7.348523 21 Te 8.922363 5.276695 7.634767 7.353962 8.257058 22 Te 7.440657 5.265387 9.030594 8.848606 8.807683 23 Te 7.461106 8.945052 8.640021 5.093807 9.772623 24 Te 8.960406 7.485131 7.402097 5.121584 8.836436 25 Cd 5.409746 2.870536 6.737438 7.252863 6.149923 26 Cd 7.253933 2.866021 4.772366 5.385778 5.352968 27 Cd 7.435861 5.543422 4.523455 2.883031 6.080301 28 Cd 5.510754 7.418601 6.378685 2.874918 7.391220 29 Cd 6.027190 6.044125 9.586349 9.047923 9.102703 30 Cd 6.038894 9.113007 9.254019 5.921450 9.936786 31 Te 5.104760 5.131752 8.481920 8.836214 7.505296 32 Te 5.151985 8.884962 8.116745 5.164220 8.652509 33 Cd 9.120937 6.063815 6.863682 5.938147 8.050466 34 Te 8.862550 5.133727 4.658919 5.125425 5.984232 16 17 18 19 20 16 Te 0.000000 17 H 13.262504 0.000000 18 Te 4.660287 12.459240 0.000000 19 Cd 5.463624 9.826966 2.970727 0.000000 20 Cd 2.967409 10.799096 5.446041 4.493291 0.000000 21 Te 8.689535 10.839648 10.027368 9.757013 8.438662 22 Te 5.375569 12.448855 8.696925 8.716049 5.562252 23 Te 8.717228 10.554473 5.375903 5.560774 8.738272 24 Te 10.057643 9.717442 8.715570 8.460534 9.799380 25 Cd 5.562942 10.028156 8.423833 7.450156 4.116787 26 Cd 8.709691 8.015323 9.739627 8.600387 7.469039 27 Cd 9.913824 6.825255 8.862774 7.624418 8.792342 28 Cd 8.531134 7.994430 5.574025 4.133251 7.571070 29 Cd 2.885937 12.839529 7.078557 7.224136 3.443533 30 Cd 7.083827 11.220260 2.877974 3.446680 7.226695 31 Te 4.575401 11.438953 8.203121 7.291010 2.898976 32 Te 8.227473 9.405388 4.558548 2.908799 7.323211 33 Cd 9.912192 9.628560 9.912865 9.455735 9.464707 34 Te 11.032955 7.068523 11.038962 9.759067 9.762827 21 22 23 24 25 21 Te 0.000000 22 Te 4.650044 0.000000 23 Te 8.732829 10.066982 0.000000 24 Te 5.389881 8.716411 4.700944 0.000000 25 Cd 5.472987 2.969733 9.786831 8.760816 0.000000 26 Cd 2.959114 5.432890 8.441070 5.572458 4.504727 27 Cd 5.582382 8.523978 5.542781 2.940906 7.594445 28 Cd 8.897307 9.916390 2.958978 5.607700 8.768498 29 Cd 7.075083 2.887805 9.943362 9.942115 3.446023 30 Cd 9.933149 9.929095 2.892158 7.119246 9.449996 31 Te 8.215632 4.570344 11.020927 11.036560 2.892176 32 Te 11.073583 11.047097 4.597106 8.310733 9.759263 33 Cd 2.877684 7.068898 7.114160 2.893282 7.253360 34 Te 4.567419 8.205744 8.271900 4.611799 7.324690 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.159651 0.000000 28 Cd 7.625456 4.761276 0.000000 29 Cd 7.214760 9.578663 9.576119 0.000000 30 Cd 9.442473 7.364959 3.419448 8.977536 0.000000 31 Te 7.303984 9.867056 9.840602 2.951784 9.913085 32 Te 9.780581 7.517766 2.867743 9.942016 2.953955 33 Cd 3.462640 3.431091 7.407058 8.968272 8.993932 34 Te 2.909121 2.874732 7.501919 9.929825 9.973476 31 32 33 34 31 Te 0.000000 32 Te 10.006990 0.000000 33 Cd 9.929869 10.007928 0.000000 34 Te 10.008908 10.114392 2.994844 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.051551 -0.048683 2.256051 2 16 0 -1.003462 0.815068 4.817086 3 52 0 0.195013 -0.024223 -1.534052 4 6 0 -2.217208 -0.528808 5.400313 5 48 0 2.843276 1.037742 -2.078327 6 6 0 -2.885706 -0.119596 6.694363 7 48 0 -0.112444 -2.808269 -2.291103 8 8 0 -4.129949 0.455580 6.465118 9 48 0 -1.977141 1.714044 -2.362813 10 8 0 -2.424092 -0.252427 7.835046 11 52 0 2.623262 1.128221 2.716988 12 52 0 -0.539452 -2.956053 2.496977 13 1 0 -2.960281 -0.684203 4.618685 14 52 0 -2.504592 1.843811 2.103220 15 1 0 -1.633164 -1.441024 5.550233 16 52 0 5.209710 -0.494016 -1.587487 17 1 0 -4.546810 0.740754 7.310808 18 52 0 3.444488 3.816330 -1.739752 19 48 0 2.536052 3.463123 1.066528 20 48 0 4.251824 -0.687047 1.214424 21 52 0 -2.662058 -4.124386 -2.190565 22 52 0 1.929065 -4.747368 -1.795098 23 52 0 -1.862226 4.571645 -2.150385 24 52 0 -4.724078 0.850871 -2.404393 25 48 0 1.739094 -3.944279 1.057667 26 48 0 -2.707669 -3.341807 0.662827 27 48 0 -4.438515 0.436829 0.493184 28 48 0 -1.521497 4.190147 0.764047 29 48 0 4.273522 -3.188869 -1.151655 30 48 0 0.894161 5.122274 -1.469417 31 52 0 4.509405 -3.520218 1.771971 32 52 0 0.787768 5.762024 1.412466 33 48 0 -4.582070 -1.998030 -1.919954 34 52 0 -5.383470 -2.238480 0.955638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0114144 0.0113110 0.0081873 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3267.2045045971 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12112 LenP2D= 29678. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5015 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.127746568 A.U. after 19 cycles Convg = 0.3339D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7531, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12112 LenP2D= 29678. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000239249 -0.000635653 -0.001209397 2 16 -0.000142289 -0.000573084 -0.000218164 3 52 -0.000276494 -0.000090684 0.001249156 4 6 -0.000621052 0.001143261 -0.002606830 5 48 -0.000327620 0.000043622 -0.000565514 6 6 -0.000266169 -0.001581232 0.001170186 7 48 -0.000026025 -0.000283123 -0.000481102 8 8 -0.000088135 0.000669613 0.001205658 9 48 0.000024867 0.000448373 -0.000273805 10 8 0.000671232 0.001528535 -0.000737863 11 52 0.000077160 -0.000090721 0.000633945 12 52 -0.000051724 -0.000087564 0.000782853 13 1 -0.000590590 -0.000263386 0.000562783 14 52 0.000202269 0.000301724 0.000294945 15 1 -0.000166946 -0.000767655 -0.000806943 16 52 0.000435987 0.001074748 -0.000140661 17 1 0.000616736 0.000129896 0.000328326 18 52 0.000496060 -0.000924250 -0.000391967 19 48 0.000403639 0.000422100 -0.000187258 20 48 0.000386931 -0.000350364 -0.000396414 21 52 -0.000852624 -0.000218353 -0.000016420 22 52 0.000748562 0.000794824 -0.000295084 23 52 0.000646954 -0.000997947 -0.000281209 24 52 -0.001021737 0.000260017 0.000326481 25 48 -0.000397561 0.000384060 -0.000271927 26 48 -0.000161385 0.000027304 -0.000638230 27 48 0.000433937 0.000115590 -0.001058971 28 48 -0.000734066 0.000162439 -0.000244978 29 48 -0.000355316 -0.000468782 0.001523018 30 48 -0.000346914 0.000309591 0.002215947 31 52 0.000131532 0.000202860 -0.000037732 32 52 0.000404575 -0.000510580 -0.000712768 33 48 0.000518889 -0.000006443 -0.000066524 34 52 -0.000011932 -0.000168734 0.001346463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606830 RMS 0.000687934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002259412 RMS 0.000426248 Search for a local minimum. Step number 22 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 DE= -1.13D-03 DEPred=-1.23D-03 R= 9.23D-01 SS= 1.41D+00 RLast= 1.24D+00 DXNew= 4.1590D+00 3.7320D+00 Trust test= 9.23D-01 RLast= 1.24D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.00096 0.00466 0.00595 0.00845 0.01018 Eigenvalues --- 0.01159 0.01195 0.01304 0.01402 0.01441 Eigenvalues --- 0.01503 0.01742 0.02269 0.02420 0.02566 Eigenvalues --- 0.02650 0.02767 0.02866 0.02882 0.03397 Eigenvalues --- 0.03487 0.03634 0.04149 0.04371 0.04782 Eigenvalues --- 0.05413 0.05663 0.05732 0.05932 0.05998 Eigenvalues --- 0.06192 0.06240 0.06420 0.06553 0.06655 Eigenvalues --- 0.06668 0.06732 0.06773 0.06958 0.07023 Eigenvalues --- 0.07066 0.07184 0.07271 0.07285 0.07435 Eigenvalues --- 0.07536 0.07591 0.07626 0.07736 0.07793 Eigenvalues --- 0.07908 0.07948 0.08060 0.08156 0.08190 Eigenvalues --- 0.08296 0.08349 0.08405 0.08428 0.08610 Eigenvalues --- 0.08775 0.09224 0.09544 0.09975 0.10416 Eigenvalues --- 0.10602 0.10932 0.11339 0.11437 0.11687 Eigenvalues --- 0.12021 0.12209 0.12320 0.12465 0.12832 Eigenvalues --- 0.14080 0.14793 0.15100 0.15405 0.15753 Eigenvalues --- 0.16067 0.16405 0.17439 0.18589 0.19421 Eigenvalues --- 0.20746 0.22226 0.24989 0.26210 0.29018 Eigenvalues --- 0.32794 0.37363 0.38344 0.44344 0.56231 Eigenvalues --- 0.88125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-1.61806550D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.82686 0.21079 -0.00233 -0.03533 Iteration 1 RMS(Cart)= 0.03461042 RMS(Int)= 0.00096829 Iteration 2 RMS(Cart)= 0.00164862 RMS(Int)= 0.00006851 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00006849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006849 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.41501 0.00101 -0.00494 0.02115 0.01620 5.43122 R2 7.17754 0.00082 -0.02437 0.04311 0.01887 7.19641 R3 5.59058 0.00055 0.00162 -0.00374 -0.00212 5.58846 R4 5.58953 0.00036 0.00424 -0.01041 -0.00618 5.58335 R5 5.86190 -0.00014 -0.00309 -0.00684 -0.00994 5.85196 R6 3.59512 0.00109 -0.00177 0.00608 0.00430 3.59942 R7 5.48909 0.00054 0.00052 0.00913 0.00960 5.49869 R8 5.48300 0.00040 0.00074 0.00713 0.00782 5.49082 R9 5.48563 0.00035 0.00033 0.00596 0.00624 5.49188 R10 2.85899 -0.00224 -0.00031 -0.00401 -0.00431 2.85468 R11 2.05906 0.00084 0.00009 0.00242 0.00250 2.06157 R12 2.06640 -0.00078 0.00030 -0.00218 -0.00188 2.06452 R13 5.40713 0.00072 0.00091 0.00244 0.00337 5.41050 R14 5.41024 0.00071 0.00136 0.00194 0.00331 5.41355 R15 2.62633 -0.00095 0.00049 -0.00157 -0.00108 2.62525 R16 2.33891 0.00140 -0.00002 0.00212 0.00210 2.34100 R17 5.42546 0.00042 0.00047 0.00059 0.00107 5.42653 R18 5.40273 0.00069 0.00108 0.00360 0.00467 5.40740 R19 1.86144 -0.00045 -0.00029 0.00048 0.00019 1.86164 R20 5.41934 0.00078 0.00156 0.00311 0.00467 5.42401 R21 5.44177 0.00043 0.00040 0.00101 0.00142 5.44319 R22 5.40587 0.00012 0.00005 0.00415 0.00415 5.41002 R23 5.41304 0.00008 0.00020 0.00389 0.00406 5.41710 R24 5.42453 0.00020 -0.00001 0.00278 0.00275 5.42728 R25 5.41599 0.00005 -0.00059 0.00477 0.00414 5.42013 R26 5.44814 -0.00016 0.00020 -0.00065 -0.00046 5.44768 R27 5.43281 0.00020 0.00104 0.00140 0.00244 5.43525 R28 5.60759 0.00032 0.00318 -0.00397 -0.00082 5.60677 R29 5.45363 -0.00042 -0.00331 -0.00171 -0.00495 5.44868 R30 5.61386 0.00062 0.00231 -0.00022 0.00205 5.61591 R31 5.43858 -0.00048 -0.00306 -0.00208 -0.00507 5.43351 R32 5.49683 0.00048 -0.00282 -0.00305 -0.00590 5.49093 R33 5.47827 0.00033 -0.00281 -0.00272 -0.00556 5.47271 R34 5.59192 -0.00019 0.00429 -0.00506 -0.00081 5.59110 R35 5.43803 -0.00036 -0.00320 -0.00195 -0.00512 5.43292 R36 5.61198 0.00028 0.00222 -0.00620 -0.00401 5.60797 R37 5.45716 -0.00044 -0.00325 -0.00171 -0.00489 5.45227 R38 5.59166 0.00084 0.00166 -0.00107 0.00058 5.59224 R39 5.46539 -0.00043 -0.00305 -0.00149 -0.00446 5.46093 R40 5.55751 0.00017 0.00486 -0.00181 0.00304 5.56055 R41 5.46751 -0.00037 -0.00360 -0.00243 -0.00599 5.46152 R42 5.46542 0.00026 -0.00208 -0.00382 -0.00592 5.45950 R43 5.49744 -0.00022 -0.00130 -0.00544 -0.00674 5.49070 R44 5.43246 -0.00018 -0.00048 -0.00486 -0.00533 5.42712 R45 5.41925 0.00063 -0.00149 -0.00168 -0.00320 5.41605 A1 2.71763 0.00019 0.00421 -0.00213 0.00204 2.71967 A2 1.61200 0.00022 -0.00123 0.00819 0.00697 1.61896 A3 1.74030 0.00001 -0.00248 0.00117 -0.00129 1.73901 A4 1.15648 0.00018 0.00213 0.00046 0.00261 1.15909 A5 1.66516 -0.00023 0.00029 -0.00301 -0.00272 1.66244 A6 1.66927 -0.00020 0.00005 -0.00468 -0.00461 1.66466 A7 1.56904 -0.00001 0.00189 -0.00357 -0.00170 1.56734 A8 2.12642 0.00008 -0.00172 0.00336 0.00162 2.12804 A9 2.07141 0.00005 -0.00050 0.00064 0.00014 2.07155 A10 2.06377 -0.00003 0.00174 -0.00153 0.00019 2.06397 A11 1.84731 0.00226 0.00701 -0.00297 0.00404 1.85135 A12 1.82195 -0.00006 -0.00545 -0.00029 -0.00577 1.81618 A13 1.82069 -0.00007 -0.00482 0.00049 -0.00437 1.81633 A14 1.81334 -0.00008 -0.00427 0.00149 -0.00278 1.81056 A15 1.98070 0.00006 0.00408 0.00006 0.00431 1.98501 A16 1.99303 0.00012 0.00331 0.00028 0.00373 1.99675 A17 2.00511 -0.00001 0.00352 -0.00166 0.00198 2.00709 A18 1.93163 -0.00068 0.00240 -0.00662 -0.00422 1.92741 A19 1.89221 -0.00007 0.00076 -0.00337 -0.00261 1.88961 A20 1.86561 0.00080 0.00191 0.00176 0.00366 1.86927 A21 1.92924 0.00016 -0.00104 0.00277 0.00174 1.93098 A22 1.92237 -0.00046 -0.00181 0.00029 -0.00150 1.92087 A23 1.92157 0.00027 -0.00215 0.00510 0.00298 1.92454 A24 2.12488 0.00004 0.00288 -0.00032 0.00273 2.12761 A25 2.12248 0.00008 0.00293 0.00003 0.00309 2.12557 A26 1.90243 0.00009 0.00177 -0.00209 -0.00002 1.90241 A27 1.94598 -0.00148 -0.00239 -0.00205 -0.00440 1.94157 A28 2.20740 -0.00038 0.00112 -0.00243 -0.00127 2.20613 A29 2.12980 0.00185 0.00118 0.00441 0.00562 2.13541 A30 2.12331 -0.00001 0.00223 -0.00034 0.00206 2.12537 A31 2.12923 0.00011 0.00248 -0.00108 0.00158 2.13082 A32 1.89350 0.00005 0.00277 -0.00141 0.00159 1.89510 A33 1.93593 -0.00073 -0.00019 -0.00381 -0.00400 1.93193 A34 2.14784 0.00005 0.00161 -0.00070 0.00099 2.14883 A35 2.13936 -0.00002 0.00120 0.00017 0.00148 2.14084 A36 1.91556 0.00005 0.00144 -0.00309 -0.00148 1.91408 A37 1.77956 0.00020 0.00185 0.00139 0.00323 1.78278 A38 1.75199 0.00014 0.00238 0.00038 0.00274 1.75473 A39 1.80487 0.00007 0.01081 -0.00743 0.00350 1.80837 A40 1.73819 0.00021 0.00324 0.00149 0.00469 1.74288 A41 1.77722 0.00010 0.00156 0.00387 0.00542 1.78264 A42 1.80625 0.00003 0.01036 -0.00680 0.00367 1.80992 A43 1.83407 0.00000 0.00005 0.00167 0.00173 1.83579 A44 1.82394 0.00013 0.00157 -0.00131 0.00024 1.82419 A45 1.94716 -0.00014 0.00700 -0.00596 0.00110 1.94827 A46 1.50057 -0.00028 -0.00236 -0.00079 -0.00322 1.49735 A47 1.83123 -0.00036 -0.00260 -0.00539 -0.00799 1.82325 A48 1.25765 0.00041 0.00219 0.00278 0.00497 1.26262 A49 1.50285 -0.00021 -0.00216 -0.00087 -0.00308 1.49977 A50 1.83943 -0.00054 -0.00258 -0.00560 -0.00825 1.83118 A51 1.26006 0.00041 0.00240 0.00596 0.00827 1.26832 A52 2.25588 -0.00003 -0.00868 0.00525 -0.00343 2.25244 A53 2.20779 -0.00040 0.00572 0.00032 0.00609 2.21388 A54 1.77437 0.00039 0.00090 -0.00410 -0.00317 1.77120 A55 2.26218 0.00013 -0.00863 0.00628 -0.00235 2.25983 A56 2.17605 -0.00013 0.00620 0.00298 0.00918 2.18523 A57 1.78902 -0.00004 0.00029 -0.00853 -0.00819 1.78083 A58 1.49695 -0.00009 -0.00197 -0.00043 -0.00244 1.49451 A59 1.83079 -0.00007 -0.00303 -0.00393 -0.00696 1.82383 A60 1.26990 -0.00005 0.00051 -0.00102 -0.00059 1.26931 A61 1.50832 -0.00024 -0.00183 -0.00076 -0.00267 1.50565 A62 1.82588 -0.00040 -0.00220 -0.00481 -0.00701 1.81888 A63 1.25766 0.00037 0.00222 0.00198 0.00420 1.26185 A64 1.51988 -0.00025 -0.00144 -0.00095 -0.00242 1.51746 A65 1.81867 -0.00051 -0.00168 -0.00486 -0.00660 1.81207 A66 1.24812 0.00055 0.00296 0.00549 0.00840 1.25652 A67 1.50610 -0.00016 -0.00176 0.00021 -0.00156 1.50454 A68 1.81926 -0.00007 -0.00249 -0.00451 -0.00698 1.81227 A69 1.25733 0.00005 0.00114 -0.00082 0.00031 1.25764 A70 2.24661 0.00009 -0.00798 0.00536 -0.00258 2.24403 A71 2.19692 -0.00020 0.00463 0.00312 0.00779 2.20471 A72 1.78813 0.00004 0.00072 -0.00750 -0.00674 1.78139 A73 2.26664 0.00000 -0.00823 0.00511 -0.00311 2.26353 A74 2.19000 0.00059 0.00460 0.00578 0.01047 2.20047 A75 1.78394 -0.00062 0.00080 -0.01041 -0.00951 1.77443 A76 2.14916 0.00023 -0.00606 0.00553 -0.00052 2.14863 A77 2.19546 0.00065 0.00416 0.00802 0.01220 2.20766 A78 1.83133 -0.00086 -0.00046 -0.01155 -0.01198 1.81935 A79 2.12310 0.00019 -0.00573 0.00557 -0.00015 2.12295 A80 2.23621 -0.00039 0.00323 0.00353 0.00678 2.24299 A81 1.81807 0.00019 0.00031 -0.00410 -0.00384 1.81423 A82 2.39449 0.00094 0.00718 0.01181 0.01899 2.41348 A83 2.39800 0.00125 0.00680 0.01485 0.02158 2.41959 A84 1.58148 0.00028 0.00132 0.00215 0.00340 1.58488 A85 1.59470 0.00017 0.00071 -0.00222 -0.00155 1.59315 A86 2.41070 0.00026 0.00641 0.00827 0.01470 2.42540 A87 1.60522 -0.00001 0.00204 -0.00095 0.00098 1.60620 D1 1.83421 0.00008 0.00810 0.04899 0.05708 1.89129 D2 -2.55185 0.00017 0.00934 0.05886 0.06824 -2.48361 D3 -0.40746 0.00030 0.00694 0.06439 0.07131 -0.33615 D4 1.62925 0.00026 0.00975 0.06223 0.07197 1.70122 D5 1.91275 0.00021 0.00040 0.01317 0.01357 1.92632 D6 -2.28742 0.00022 0.00066 0.01332 0.01400 -2.27342 D7 -0.18084 0.00013 0.00075 0.01233 0.01309 -0.16774 D8 0.02649 0.00002 -0.00066 0.00103 0.00035 0.02684 D9 2.10950 0.00003 -0.00040 0.00118 0.00079 2.11028 D10 -2.06710 -0.00006 -0.00031 0.00019 -0.00012 -2.06722 D11 -2.11684 0.00001 0.00103 -0.00104 -0.00002 -2.11686 D12 -0.03383 0.00002 0.00129 -0.00089 0.00041 -0.03342 D13 2.07276 -0.00007 0.00138 -0.00188 -0.00050 2.07226 D14 2.10015 0.00005 -0.00094 0.00114 0.00019 2.10035 D15 -2.10002 0.00006 -0.00068 0.00129 0.00062 -2.09940 D16 0.00657 -0.00002 -0.00059 0.00030 -0.00029 0.00628 D17 -1.83044 -0.00009 0.00263 -0.00372 -0.00107 -1.83151 D18 2.59831 -0.00025 -0.00999 0.00365 -0.00634 2.59197 D19 0.90899 0.00011 0.00676 -0.00418 0.00258 0.91157 D20 -0.94544 -0.00006 -0.00586 0.00318 -0.00270 -0.94813 D21 2.65570 -0.00026 0.00666 -0.01103 -0.00436 2.65134 D22 0.80127 -0.00042 -0.00597 -0.00367 -0.00964 0.79163 D23 -0.71159 0.00024 0.00450 0.00149 0.00601 -0.70558 D24 -2.56602 0.00008 -0.00812 0.00886 0.00074 -2.56528 D25 -2.51539 0.00010 0.00864 -0.00780 0.00088 -2.51451 D26 1.91621 -0.00001 -0.00358 -0.00198 -0.00554 1.91067 D27 0.95593 0.00002 0.00514 -0.00216 0.00300 0.95893 D28 -0.89566 -0.00010 -0.00708 0.00366 -0.00342 -0.89908 D29 -0.78852 0.00040 0.00512 0.00377 0.00890 -0.77962 D30 -2.64010 0.00029 -0.00710 0.00959 0.00248 -2.63762 D31 2.57782 -0.00011 0.00756 -0.00897 -0.00142 2.57639 D32 0.72623 -0.00022 -0.00466 -0.00315 -0.00784 0.71839 D33 -2.21124 0.00006 0.00627 0.00151 0.00779 -2.20345 D34 2.01986 0.00016 -0.00236 0.00806 0.00569 2.02556 D35 1.01417 -0.00005 0.00486 -0.00344 0.00141 1.01559 D36 -1.03790 0.00005 -0.00377 0.00310 -0.00068 -1.03859 D37 2.69161 -0.00031 0.00619 -0.00880 -0.00262 2.68899 D38 0.63953 -0.00021 -0.00243 -0.00226 -0.00471 0.63482 D39 -0.66751 0.00018 0.00365 0.00390 0.00756 -0.65995 D40 -2.71959 0.00028 -0.00498 0.01044 0.00547 -2.71413 D41 -3.05117 0.00028 -0.01621 0.06553 0.04931 -3.00186 D42 -0.93253 0.00000 -0.01549 0.06267 0.04718 -0.88535 D43 1.13847 0.00073 -0.01658 0.06787 0.05130 1.18977 D44 1.26026 0.00024 0.00926 -0.00346 0.00578 1.26604 D45 -1.29028 -0.00023 -0.00816 0.00202 -0.00614 -1.29642 D46 -0.71101 0.00033 0.01631 -0.00390 0.01232 -0.69869 D47 3.02163 -0.00014 -0.00111 0.00158 0.00041 3.02203 D48 -3.05466 0.00016 0.00244 -0.00173 0.00076 -3.05390 D49 0.67798 -0.00031 -0.01498 0.00375 -0.01115 0.66683 D50 1.29407 0.00008 0.00808 -0.00229 0.00580 1.29987 D51 -1.24608 -0.00022 -0.00916 0.00382 -0.00531 -1.25139 D52 -3.01709 -0.00001 0.00065 -0.00232 -0.00159 -3.01867 D53 0.72595 -0.00031 -0.01659 0.00379 -0.01270 0.71325 D54 -0.67913 0.00023 0.01454 -0.00359 0.01087 -0.66826 D55 3.06391 -0.00007 -0.00270 0.00252 -0.00024 3.06367 D56 1.32758 0.00020 0.00659 -0.00515 0.00143 1.32902 D57 -1.35049 -0.00003 -0.00639 0.00550 -0.00091 -1.35140 D58 -0.64581 0.00027 0.01412 -0.00582 0.00824 -0.63757 D59 2.95930 0.00004 0.00114 0.00483 0.00589 2.96520 D60 -2.97809 0.00005 -0.00019 -0.00443 -0.00457 -2.98266 D61 0.62702 -0.00017 -0.01317 0.00621 -0.00691 0.62011 D62 1.68464 -0.00034 0.07403 -0.17166 -0.09762 1.58701 D63 -1.45158 -0.00053 0.06723 -0.15721 -0.08999 -1.54157 D64 -0.41200 0.00009 0.07219 -0.16493 -0.09275 -0.50475 D65 2.73497 -0.00009 0.06539 -0.15048 -0.08511 2.64986 D66 -2.53935 -0.00005 0.07673 -0.17339 -0.09664 -2.63599 D67 0.60762 -0.00024 0.06992 -0.15894 -0.08901 0.51861 D68 -1.00034 -0.00025 -0.00812 0.00277 -0.00527 -1.00561 D69 0.22531 0.00016 -0.00609 0.00636 0.00031 0.22562 D70 1.61545 0.00017 0.00763 -0.00154 0.00612 1.62157 D71 2.84109 0.00058 0.00966 0.00204 0.01171 2.85280 D72 0.99355 0.00019 0.00780 -0.00319 0.00456 0.99811 D73 -0.23394 -0.00026 0.00552 -0.01013 -0.00455 -0.23849 D74 -1.62310 -0.00021 -0.00791 0.00124 -0.00670 -1.62979 D75 -2.85059 -0.00066 -0.01019 -0.00571 -0.01581 -2.86639 D76 -3.11489 0.00025 -0.00805 0.03099 0.02295 -3.09193 D77 0.02161 0.00042 -0.00159 0.01726 0.01565 0.03726 D78 -0.99109 -0.00009 -0.00867 0.00303 -0.00554 -0.99663 D79 0.24636 -0.00016 -0.00820 0.00250 -0.00571 0.24065 D80 1.61996 0.00019 0.00649 -0.00231 0.00423 1.62419 D81 2.85742 0.00013 0.00695 -0.00285 0.00406 2.86148 D82 0.98173 0.00021 0.00845 -0.00393 0.00443 0.98617 D83 -0.24715 -0.00017 0.00632 -0.00654 -0.00028 -0.24743 D84 -1.62716 -0.00004 -0.00670 0.00117 -0.00555 -1.63271 D85 -2.85605 -0.00042 -0.00882 -0.00144 -0.01026 -2.86631 D86 -1.04954 -0.00020 -0.00640 0.00783 0.00144 -1.04810 D87 0.17389 0.00037 -0.00348 0.01398 0.01045 0.18434 D88 1.68019 -0.00002 0.00509 -0.00094 0.00413 1.68432 D89 2.90362 0.00055 0.00800 0.00521 0.01314 2.91675 D90 1.07041 0.00008 0.00661 -0.00678 -0.00018 1.07022 D91 -0.15854 0.00006 0.00553 -0.00671 -0.00116 -0.15970 D92 -1.66171 -0.00013 -0.00490 0.00218 -0.00272 -1.66443 D93 -2.89065 -0.00014 -0.00598 0.00225 -0.00370 -2.89435 D94 -1.63085 -0.00015 0.00097 -0.00640 -0.00529 -1.63614 D95 1.13252 -0.00023 -0.00678 -0.00126 -0.00794 1.12457 D96 0.18219 0.00008 0.00732 -0.00764 -0.00042 0.18177 D97 2.94556 0.00000 -0.00042 -0.00250 -0.00307 2.94249 D98 1.64440 0.00017 -0.00172 0.00678 0.00491 1.64930 D99 -1.08033 0.00032 0.00546 0.00604 0.01138 -1.06896 D100 -0.18972 -0.00010 -0.00743 0.00709 -0.00023 -0.18995 D101 -2.91445 0.00004 -0.00026 0.00634 0.00624 -2.90821 D102 -1.66556 -0.00009 0.00360 -0.00866 -0.00489 -1.67044 D103 1.07565 -0.00034 -0.00553 -0.00651 -0.01194 1.06371 D104 0.16237 0.00008 0.00899 -0.00576 0.00312 0.16548 D105 2.90357 -0.00017 -0.00014 -0.00360 -0.00394 2.89964 D106 1.63404 0.00024 -0.00224 0.00526 0.00291 1.63695 D107 -1.14140 0.00047 0.00834 0.00518 0.01351 -1.12789 D108 -0.16401 -0.00001 -0.00919 0.00437 -0.00471 -0.16871 D109 -2.93945 0.00021 0.00139 0.00430 0.00589 -2.93355 D110 -1.65620 -0.00011 0.00149 -0.00685 -0.00531 -1.66151 D111 0.93045 -0.00032 -0.00430 -0.00538 -0.00967 0.92078 D112 0.31027 -0.00002 0.00669 -0.01019 -0.00358 0.30669 D113 2.89692 -0.00023 0.00089 -0.00872 -0.00794 2.88898 D114 1.67637 -0.00004 -0.00251 0.01058 0.00798 1.68435 D115 -0.90878 -0.00007 0.00292 -0.00054 0.00233 -0.90646 D116 -0.29645 -0.00005 -0.00674 0.01202 0.00534 -0.29111 D117 -2.88160 -0.00008 -0.00132 0.00090 -0.00032 -2.88191 D118 -0.49908 0.00011 0.00486 -0.00468 0.00035 -0.49873 D119 2.29447 -0.00004 0.00066 -0.00263 -0.00194 2.29253 D120 -2.36840 0.00046 0.00719 0.00126 0.00856 -2.35984 D121 0.42515 0.00031 0.00298 0.00331 0.00627 0.43142 D122 0.38041 -0.00047 -0.00370 -0.00784 -0.01149 0.36891 D123 1.78786 -0.00050 -0.00466 -0.00581 -0.01050 1.77735 D124 0.50922 -0.00010 -0.00484 0.00550 0.00048 0.50970 D125 -2.32442 0.00009 -0.00005 0.00104 0.00095 -2.32346 D126 2.38604 -0.00066 -0.00723 -0.00118 -0.00861 2.37743 D127 -0.44760 -0.00047 -0.00244 -0.00564 -0.00814 -0.45574 D128 -0.37157 0.00074 0.00541 0.02058 0.02599 -0.34559 D129 -1.77928 0.00064 0.00608 0.01749 0.02366 -1.75562 D130 -1.17938 -0.00020 0.00844 0.00246 0.01082 -1.16856 D131 1.66592 -0.00030 0.00011 0.00798 0.00812 1.67404 D132 1.16025 0.00001 -0.00831 -0.00660 -0.01487 1.14538 D133 -1.65615 0.00008 -0.00028 -0.00956 -0.00989 -1.66604 D134 -0.52110 -0.00001 0.00651 -0.00255 0.00415 -0.51696 D135 2.31757 -0.00002 -0.00095 -0.00050 -0.00143 2.31615 D136 -2.38912 0.00003 0.00914 0.00129 0.01059 -2.37853 D137 0.44956 0.00002 0.00168 0.00334 0.00502 0.45457 D138 0.35411 0.00022 0.00284 -0.00045 0.00240 0.35650 D139 1.76169 0.00014 0.00193 0.00016 0.00204 1.76373 D140 0.52385 -0.00011 -0.00637 0.00437 -0.00218 0.52167 D141 -2.28837 0.00014 -0.00020 0.00129 0.00103 -2.28734 D142 2.38470 -0.00051 -0.00842 -0.00079 -0.00936 2.37534 D143 -0.42753 -0.00026 -0.00226 -0.00387 -0.00615 -0.43367 D144 -0.37004 0.00046 0.00360 0.00786 0.01143 -0.35861 D145 -1.78799 0.00046 0.00414 0.00631 0.01049 -1.77749 D146 -0.44957 0.00013 0.00391 -0.00835 -0.00431 -0.45388 D147 2.24917 -0.00002 0.00097 0.00193 0.00296 2.25213 D148 -2.30006 0.00066 0.00562 -0.00270 0.00308 -2.29698 D149 0.39867 0.00051 0.00269 0.00759 0.01035 0.40902 D150 0.40098 -0.00078 -0.00642 -0.02212 -0.02856 0.37242 D151 1.83133 -0.00069 -0.00651 -0.01969 -0.02627 1.80506 D152 0.43188 0.00002 -0.00360 0.00551 0.00180 0.43368 D153 -2.25152 -0.00016 -0.00065 -0.00003 -0.00068 -2.25220 D154 2.28653 0.00000 -0.00581 0.00077 -0.00512 2.28140 D155 -0.39688 -0.00018 -0.00286 -0.00477 -0.00760 -0.40447 D156 -0.39700 -0.00018 -0.00153 0.00241 0.00088 -0.39612 D157 -1.81484 -0.00004 -0.00086 0.00077 -0.00007 -1.81491 D158 -1.16908 0.00007 0.00922 0.00739 0.01655 -1.15253 D159 1.65582 -0.00010 -0.00018 0.01101 0.01090 1.66671 D160 1.20520 -0.00092 -0.00932 -0.01244 -0.02166 1.18353 D161 -1.65140 -0.00078 0.00107 -0.01441 -0.01340 -1.66480 D162 -1.06070 0.00075 0.00656 0.01014 0.01667 -1.04402 D163 1.60671 0.00077 -0.00027 0.01479 0.01451 1.62121 D164 1.03891 0.00041 -0.00687 0.00090 -0.00594 1.03298 D165 -1.62046 0.00035 -0.00036 -0.01080 -0.01115 -1.63161 Item Value Threshold Converged? Maximum Force 0.002259 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.316206 0.001800 NO RMS Displacement 0.034659 0.001200 NO Predicted change in Energy=-3.755281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.093160 0.349245 1.124331 2 16 0 0.850039 -0.524501 -1.602898 3 52 0 0.821867 0.036642 4.909948 4 6 0 -0.597903 0.464684 -2.346525 5 48 0 3.586429 -0.092479 5.808478 6 6 0 -0.940600 -0.055940 -3.722575 7 48 0 -0.559580 2.460576 5.721589 8 8 0 -1.909513 -1.049404 -3.657997 9 48 0 -0.681468 -2.420734 5.293542 10 8 0 -0.439956 0.313084 -4.793936 11 52 0 4.046696 0.218560 1.052961 12 52 0 -0.361967 2.914966 0.953343 13 1 0 -1.454105 0.373398 -1.676658 14 52 0 -0.519313 -2.274926 0.802850 15 1 0 -0.276159 1.506819 -2.409611 16 52 0 5.295971 2.204039 5.778692 17 1 0 -2.093988 -1.414487 -4.554198 18 52 0 5.180209 -2.446273 5.453255 19 48 0 4.580989 -2.158214 2.556772 20 48 0 4.709153 2.331749 2.873131 21 52 0 -3.374883 2.816078 5.281416 22 52 0 0.705181 5.026449 5.652956 23 52 0 0.470355 -5.030106 4.972796 24 52 0 -3.535265 -2.569624 4.932344 25 48 0 1.201420 4.489476 2.776825 26 48 0 -2.757407 2.349016 2.425826 27 48 0 -3.026050 -1.789546 2.141182 28 48 0 1.048678 -4.257424 2.175321 29 48 0 3.510175 4.425624 5.343939 30 48 0 3.305089 -4.511805 4.756981 31 52 0 4.009207 5.119711 2.520479 32 52 0 3.828514 -4.874030 1.848901 33 48 0 -4.337057 0.189247 4.618494 34 52 0 -4.802919 0.421127 1.690046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.874076 0.000000 3 Te 3.808178 6.537036 0.000000 4 C 3.862623 1.904732 7.406441 0.000000 5 Cd 5.324730 7.912203 2.909782 9.182763 0.000000 6 C 5.271892 2.814066 8.811091 1.510631 10.551602 7 Cd 5.322035 8.034041 2.905618 8.311408 4.869808 8 O 5.817467 3.480529 9.058125 2.394315 10.987958 9 Cd 5.310782 7.314513 2.906176 8.167205 4.888853 10 O 6.113724 3.542366 9.789483 2.457183 11.348455 11 Te 2.957287 4.221888 5.030801 5.761022 4.787852 12 Te 2.954582 4.453455 5.033978 4.116877 6.943118 13 H 3.786117 2.474014 6.976879 1.090934 9.036110 14 Te 3.096722 3.275170 4.900037 4.174949 6.832020 15 H 3.962797 2.458733 7.546061 1.092495 9.220321 16 Te 6.539646 9.038756 5.046774 10.187358 2.863113 17 H 6.746432 4.262575 10.008899 3.262419 11.891169 18 Te 6.577118 8.498993 5.045314 10.133943 2.864727 19 Cd 4.528155 5.821671 4.948315 7.598870 3.978693 20 Cd 4.479290 6.563974 4.952487 7.674346 3.969087 21 Te 6.582555 8.740893 5.047372 8.451400 7.562894 22 Te 6.521902 9.136817 5.046171 9.300506 5.876155 23 Te 6.643492 7.980250 5.079315 9.214464 5.898173 24 Te 6.666564 8.131593 5.077177 8.415287 7.590941 25 Cd 4.459145 6.666738 4.951970 6.759085 5.989449 26 Cd 4.529883 6.123837 4.932458 5.566822 7.592594 27 Cd 4.751453 5.535571 5.080108 5.578258 7.749450 28 Cd 4.725246 5.314989 5.095943 6.742152 6.081675 29 Cd 6.345386 8.935244 5.165124 9.576460 4.542561 30 Cd 6.458993 7.897717 5.184415 9.510972 4.551400 31 Te 5.762805 7.670705 6.458041 8.159808 6.177103 32 Te 5.940519 6.301161 6.521092 8.105345 6.212897 33 Cd 6.459259 8.131489 5.169404 7.910033 8.017298 34 Te 5.923593 6.610116 6.492598 5.829062 9.359831 6 7 8 9 10 6 C 0.000000 7 Cd 9.781118 0.000000 8 O 1.389220 10.105390 0.000000 9 Cd 9.324686 4.901558 9.138856 0.000000 10 O 1.238804 10.733233 2.303547 10.454152 0.000000 11 Te 6.910443 6.931125 7.699174 6.877786 7.370562 12 Te 5.570037 4.793922 6.274997 6.885427 6.309286 13 H 2.152625 7.738898 2.481424 7.549029 3.278651 14 Te 5.057752 6.827927 4.830499 4.495983 6.166693 15 H 2.146526 8.191849 3.280334 8.656126 2.671485 16 Te 11.587770 5.861446 12.310767 7.573221 12.176084 17 H 1.966609 11.088837 0.985136 9.999286 2.403706 18 Te 11.286002 7.556080 11.628857 5.863908 12.008548 19 Cd 8.621931 7.600969 9.054249 5.937363 9.238512 20 Cd 9.006892 5.990814 9.894168 7.583092 9.453689 21 Te 9.759410 2.871596 9.848978 5.888873 10.788489 22 Te 10.790730 2.861473 11.421316 7.583700 11.518015 23 Te 10.116452 7.598143 9.797977 2.870261 11.169933 24 Te 9.378621 5.897502 8.874013 2.880414 10.606200 25 Cd 8.215306 3.986125 9.042346 7.591452 8.800726 26 Cd 6.847441 3.962946 7.020049 5.940019 7.851150 27 Cd 6.460507 6.079994 5.951886 3.979049 7.694465 28 Cd 7.509652 7.764923 7.284908 4.011251 8.466175 29 Cd 11.049683 4.535078 11.848367 8.027766 11.631552 30 Cd 10.477761 8.029959 10.487715 4.533555 11.336884 31 Te 9.500720 6.179961 10.548118 9.303259 9.818318 32 Te 8.774952 9.383471 8.824887 6.182568 9.447394 33 Cd 9.009410 4.543687 8.713641 4.542138 10.188060 34 Te 6.666452 6.198275 6.255864 6.168283 7.815955 11 12 13 14 15 11 Te 0.000000 12 Te 5.168833 0.000000 13 H 6.142769 3.816967 0.000000 14 Te 5.208499 5.194457 3.746388 0.000000 15 H 5.686483 3.646876 1.791485 4.967960 0.000000 16 Te 5.275921 7.470052 10.222379 8.867788 9.928900 17 H 8.474378 7.216445 3.447640 5.649595 4.054354 18 Te 5.267711 8.927923 10.139050 7.358001 10.354881 19 Cd 2.862860 7.262296 7.794444 5.394714 7.854254 20 Cd 2.866607 5.453621 7.907052 7.269413 7.310350 21 Te 8.927865 5.274434 7.620425 7.357319 8.394531 22 Te 7.445902 5.261513 8.946320 8.850592 8.851882 23 Te 7.463499 8.942758 8.781609 5.094988 9.888812 24 Te 8.961569 7.482179 7.528049 5.122063 9.007967 25 Cd 5.413688 2.871993 6.620228 7.253594 6.162678 26 Cd 7.260814 2.868212 4.736248 5.387388 5.499759 27 Cd 7.432392 5.535407 4.661035 2.882786 6.256009 28 Cd 5.502930 7.411230 6.522744 2.876208 7.483535 29 Cd 6.033218 6.045899 9.505440 9.041881 9.108967 30 Cd 6.053602 9.114378 9.375866 5.938420 10.020440 31 Te 5.116278 5.140426 8.366076 8.839593 7.464794 32 Te 5.159031 8.889916 8.238394 5.172346 8.700488 33 Cd 9.110499 6.055098 6.926346 5.933502 8.223208 34 Te 8.874830 5.146263 4.748845 5.138589 6.203022 16 17 18 19 20 16 Te 0.000000 17 H 13.208855 0.000000 18 Te 4.663123 12.414816 0.000000 19 Cd 5.470029 9.781326 2.971810 0.000000 20 Cd 2.966976 10.746266 5.450544 4.502918 0.000000 21 Te 8.706641 10.783213 10.045470 9.770525 8.449027 22 Te 5.390469 12.389794 8.712481 8.730842 5.569616 23 Te 8.733207 10.507720 5.393492 5.566170 8.750595 24 Te 10.074468 9.664683 8.731898 8.466769 9.809905 25 Cd 5.567744 9.972983 8.432002 7.460676 4.119375 26 Cd 8.724656 7.957689 9.755300 8.613032 7.479966 27 Cd 9.921504 6.770342 8.873771 7.627298 8.795123 28 Cd 8.530784 7.952677 5.576259 4.126670 7.569888 29 Cd 2.883317 12.786190 7.072760 7.229236 3.453512 30 Cd 7.078847 11.200066 2.875290 3.465290 7.235642 31 Te 4.557725 11.401570 8.198570 7.300441 2.896035 32 Te 8.227743 9.383184 4.551094 2.905677 7.331291 33 Cd 9.909626 9.578183 9.910658 9.449487 9.458886 34 Te 11.040081 7.049707 11.047469 9.770463 9.773929 21 22 23 24 25 21 Te 0.000000 22 Te 4.655180 0.000000 23 Te 8.743209 10.082264 0.000000 24 Te 5.399386 8.729318 4.701127 0.000000 25 Cd 5.478667 2.967612 9.796897 8.770026 0.000000 26 Cd 2.958685 5.438062 8.447304 5.575009 4.514098 27 Cd 5.585206 8.527158 5.544738 2.942517 7.596161 28 Cd 8.902255 9.919789 2.959284 5.609133 8.768888 29 Cd 7.070967 2.885217 9.939269 9.936857 3.453187 30 Cd 9.929498 9.926761 2.889797 7.112894 9.453545 31 Te 8.213057 4.553867 11.025249 11.039114 2.889045 32 Te 11.081916 11.056470 4.589151 8.309220 9.769233 33 Cd 2.874976 7.063483 7.104814 2.890111 7.249720 34 Te 4.546759 8.200781 8.264370 4.589558 7.333802 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.157029 0.000000 28 Cd 7.628505 4.763927 0.000000 29 Cd 7.218744 9.571218 9.565271 0.000000 30 Cd 9.447699 7.371325 3.438178 8.959030 0.000000 31 Te 7.312508 9.867956 9.839438 2.950037 9.912812 32 Te 9.791813 7.522268 2.866049 9.939829 2.976930 33 Cd 3.459435 3.430952 7.399197 8.947190 8.973375 34 Te 2.905555 2.871909 7.507698 9.924438 9.973952 31 32 33 34 31 Te 0.000000 32 Te 10.017911 0.000000 33 Cd 9.918229 9.999198 0.000000 34 Te 10.020973 10.127466 2.974324 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.053843 -0.047911 2.264797 2 16 0 -0.975274 0.842347 4.837484 3 52 0 0.190700 -0.028724 -1.535473 4 6 0 -2.153255 -0.512539 5.473605 5 48 0 2.891200 0.916505 -2.065257 6 6 0 -2.849162 -0.056841 6.734580 7 48 0 -0.245842 -2.801772 -2.285306 8 8 0 -4.050822 0.577373 6.445239 9 48 0 -1.906840 1.809281 -2.352739 10 8 0 -2.434933 -0.195106 7.893862 11 52 0 2.671554 1.007338 2.716691 12 52 0 -0.670928 -2.928696 2.488045 13 1 0 -2.880555 -0.728906 4.689797 14 52 0 -2.415196 1.949690 2.112204 15 1 0 -1.544923 -1.396254 5.679824 16 52 0 5.189360 -0.722170 -1.585029 17 1 0 -4.475545 0.910980 7.269138 18 52 0 3.620230 3.666611 -1.730449 19 48 0 2.689583 3.352169 1.074311 20 48 0 4.220353 -0.880240 1.214790 21 52 0 -2.853480 -4.000796 -2.192418 22 52 0 1.709769 -4.833544 -1.800003 23 52 0 -1.665268 4.661111 -2.135703 24 52 0 -4.691113 1.072341 -2.391793 25 48 0 1.561986 -4.022766 1.050878 26 48 0 -2.862895 -3.219255 0.661163 27 48 0 -4.414242 0.634280 0.504731 28 48 0 -1.326670 4.252091 0.775554 29 48 0 4.115765 -3.367195 -1.179132 30 48 0 1.122453 5.071110 -1.494264 31 52 0 4.351936 -3.725294 1.739550 32 52 0 1.048163 5.726381 1.408702 33 48 0 -4.657986 -1.779093 -1.921717 34 52 0 -5.485325 -1.996765 0.926920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0114045 0.0113023 0.0081783 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3265.3960287745 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12113 LenP2D= 29663. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.128208730 A.U. after 14 cycles Convg = 0.7088D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7531, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12113 LenP2D= 29663. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000296499 -0.000921805 -0.001245691 2 16 0.000076989 0.000380244 -0.000161981 3 52 -0.000095395 -0.000090177 0.001427656 4 6 -0.000776255 0.000137316 -0.001480628 5 48 -0.000505364 0.000092590 -0.000474396 6 6 0.000762521 -0.001333401 0.000978019 7 48 0.000026362 -0.000316671 -0.000390729 8 8 0.000168215 0.000549531 -0.000644572 9 48 0.000018802 0.000446651 -0.000236253 10 8 -0.000523221 0.000577868 0.000149317 11 52 0.000167652 0.000023425 0.000698853 12 52 -0.000256988 0.000229015 0.000752823 13 1 -0.000159303 0.000058562 0.000174950 14 52 -0.000155713 0.000672273 0.000050550 15 1 0.000124608 -0.000397412 -0.000098850 16 52 0.000249669 0.000631474 0.000140019 17 1 -0.000022294 0.000030107 0.000470752 18 52 0.000281927 -0.000717894 -0.000109024 19 48 0.000313738 0.000227268 -0.000235870 20 48 0.000303040 -0.000443100 -0.000432701 21 52 -0.000421642 -0.000017131 0.000274786 22 52 0.000474456 0.000454018 0.000052521 23 52 0.000587676 -0.000671520 0.000029618 24 52 -0.000581922 0.000123909 0.000526182 25 48 -0.000437624 0.000252370 -0.000306735 26 48 0.000119481 0.000185176 -0.000618674 27 48 0.000622129 -0.000150303 -0.001009525 28 48 -0.000447212 -0.000026009 -0.000203593 29 48 -0.000288109 -0.000348192 0.001438336 30 48 -0.000219662 0.000259330 0.000604901 31 52 0.000300490 0.000462780 -0.000773200 32 52 0.000173963 -0.000270113 0.000097864 33 48 0.000245858 -0.000156256 0.000904293 34 52 -0.000423370 0.000066076 -0.000349021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480628 RMS 0.000511488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001771137 RMS 0.000274777 Search for a local minimum. Step number 23 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -4.62D-04 DEPred=-3.76D-04 R= 1.23D+00 SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D+00 9.0907D-01 Trust test= 1.23D+00 RLast= 3.03D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.00099 0.00556 0.00589 0.00694 0.00944 Eigenvalues --- 0.01069 0.01228 0.01287 0.01398 0.01441 Eigenvalues --- 0.01499 0.01738 0.02145 0.02412 0.02541 Eigenvalues --- 0.02640 0.02743 0.02825 0.02878 0.03372 Eigenvalues --- 0.03446 0.03615 0.04043 0.04245 0.04821 Eigenvalues --- 0.05343 0.05661 0.05731 0.05929 0.06047 Eigenvalues --- 0.06204 0.06252 0.06433 0.06557 0.06643 Eigenvalues --- 0.06679 0.06712 0.06756 0.06959 0.06990 Eigenvalues --- 0.07035 0.07168 0.07250 0.07284 0.07423 Eigenvalues --- 0.07545 0.07593 0.07620 0.07742 0.07774 Eigenvalues --- 0.07856 0.07920 0.08011 0.08140 0.08196 Eigenvalues --- 0.08298 0.08354 0.08410 0.08432 0.08662 Eigenvalues --- 0.08822 0.09241 0.09571 0.10074 0.10195 Eigenvalues --- 0.10618 0.10728 0.11346 0.11461 0.11683 Eigenvalues --- 0.12194 0.12258 0.12437 0.12491 0.12963 Eigenvalues --- 0.14073 0.14864 0.15153 0.15514 0.15813 Eigenvalues --- 0.16099 0.16501 0.17307 0.18313 0.19037 Eigenvalues --- 0.21156 0.22297 0.25029 0.26526 0.28949 Eigenvalues --- 0.32558 0.37262 0.38354 0.44174 0.56119 Eigenvalues --- 0.88330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-9.32830530D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16830 -0.14014 -0.85819 0.83192 -0.00190 Iteration 1 RMS(Cart)= 0.03155767 RMS(Int)= 0.00058616 Iteration 2 RMS(Cart)= 0.00100695 RMS(Int)= 0.00045179 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00045179 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.43122 0.00061 0.00100 0.00841 0.00941 5.44062 R2 7.19641 0.00084 -0.03845 0.03173 -0.00572 7.19069 R3 5.58846 0.00047 0.00641 0.00034 0.00686 5.59532 R4 5.58335 0.00067 0.00902 0.00206 0.01120 5.59455 R5 5.85196 -0.00029 -0.00775 -0.00606 -0.01376 5.83819 R6 3.59942 0.00030 -0.00304 0.00258 -0.00045 3.59897 R7 5.49869 0.00008 0.00445 -0.00241 0.00191 5.50060 R8 5.49082 0.00015 0.00524 -0.00212 0.00299 5.49381 R9 5.49188 0.00009 0.00384 -0.00215 0.00160 5.49348 R10 2.85468 -0.00089 0.00071 -0.00379 -0.00308 2.85160 R11 2.06157 0.00023 0.00097 0.00051 0.00147 2.06304 R12 2.06452 -0.00034 0.00074 -0.00140 -0.00065 2.06386 R13 5.41050 0.00049 0.00581 0.00183 0.00774 5.41824 R14 5.41355 0.00053 0.00701 0.00208 0.00919 5.42274 R15 2.62525 -0.00052 0.00023 -0.00185 -0.00162 2.62362 R16 2.34100 -0.00017 -0.00043 0.00032 -0.00012 2.34088 R17 5.42653 0.00025 0.00311 0.00081 0.00405 5.43058 R18 5.40740 0.00047 0.00645 0.00231 0.00881 5.41621 R19 1.86164 -0.00044 0.00062 -0.00122 -0.00061 1.86103 R20 5.42401 0.00054 0.00761 0.00217 0.00982 5.43383 R21 5.44319 0.00029 0.00300 0.00061 0.00369 5.44689 R22 5.41002 -0.00004 0.00158 0.00117 0.00243 5.41245 R23 5.41710 -0.00005 0.00094 0.00074 0.00144 5.41854 R24 5.42728 0.00011 0.00147 0.00093 0.00222 5.42950 R25 5.42013 -0.00010 -0.00092 -0.00130 -0.00257 5.41757 R26 5.44768 -0.00023 -0.00124 -0.00160 -0.00292 5.44476 R27 5.43525 0.00022 0.00653 0.00081 0.00728 5.44252 R28 5.60677 0.00072 0.01333 0.00085 0.01391 5.62069 R29 5.44868 -0.00034 -0.00878 -0.00032 -0.00863 5.44005 R30 5.61591 0.00007 0.01102 -0.00455 0.00617 5.62208 R31 5.43351 -0.00025 -0.00776 0.00046 -0.00696 5.42655 R32 5.49093 0.00018 -0.00467 -0.00018 -0.00501 5.48592 R33 5.47271 0.00047 -0.00445 0.00257 -0.00218 5.47053 R34 5.59110 0.00059 0.01329 0.00075 0.01374 5.60484 R35 5.43292 -0.00025 -0.00832 0.00103 -0.00707 5.42585 R36 5.60797 0.00063 0.00958 0.00089 0.01023 5.61820 R37 5.45227 -0.00037 -0.00820 -0.00066 -0.00840 5.44387 R38 5.59224 0.00025 0.00855 -0.00254 0.00589 5.59812 R39 5.46093 -0.00027 -0.00715 -0.00006 -0.00684 5.45409 R40 5.56055 0.00103 0.01626 0.00386 0.02003 5.58058 R41 5.46152 -0.00035 -0.00995 0.00029 -0.00941 5.45211 R42 5.45950 0.00045 -0.00417 0.00292 -0.00155 5.45795 R43 5.49070 0.00022 -0.00859 0.00054 -0.00817 5.48253 R44 5.42712 0.00032 -0.00592 0.00057 -0.00553 5.42159 R45 5.41605 0.00031 -0.00065 -0.00042 -0.00130 5.41475 A1 2.71967 -0.00018 0.00887 -0.00269 0.00604 2.72571 A2 1.61896 0.00023 -0.00116 0.00824 0.00708 1.62605 A3 1.73901 0.00031 -0.00384 0.00037 -0.00320 1.73581 A4 1.15909 -0.00024 0.00454 -0.00225 0.00239 1.16148 A5 1.66244 -0.00018 -0.00039 -0.00207 -0.00251 1.65993 A6 1.66466 -0.00021 -0.00209 -0.00383 -0.00588 1.65878 A7 1.56734 0.00007 0.00397 -0.00149 0.00233 1.56967 A8 2.12804 0.00005 -0.00261 0.00201 -0.00061 2.12743 A9 2.07155 0.00008 0.00067 0.00016 0.00086 2.07242 A10 2.06397 -0.00006 0.00161 -0.00061 0.00106 2.06503 A11 1.85135 0.00177 0.01543 0.00062 0.01605 1.86740 A12 1.81618 -0.00005 -0.01430 0.00031 -0.01423 1.80195 A13 1.81633 -0.00002 -0.01186 0.00095 -0.01119 1.80514 A14 1.81056 -0.00012 -0.01069 0.00055 -0.01019 1.80037 A15 1.98501 0.00005 0.00949 -0.00050 0.01029 1.99530 A16 1.99675 0.00006 0.00774 -0.00024 0.00865 2.00541 A17 2.00709 0.00004 0.00762 -0.00066 0.00792 2.01501 A18 1.92741 0.00001 0.00184 -0.00047 0.00139 1.92880 A19 1.88961 -0.00005 0.00193 -0.00221 -0.00029 1.88932 A20 1.86927 -0.00003 0.00267 0.00000 0.00267 1.87194 A21 1.93098 -0.00003 -0.00214 0.00204 -0.00003 1.93094 A22 1.92087 0.00004 -0.00134 -0.00187 -0.00314 1.91772 A23 1.92454 0.00007 -0.00300 0.00246 -0.00047 1.92407 A24 2.12761 0.00008 0.00618 -0.00031 0.00728 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0.00001 0.35652 D139 1.76373 -0.00019 0.01120 -0.01339 -0.00256 1.76117 D140 0.52167 -0.00013 -0.01384 0.00131 -0.01385 0.50783 D141 -2.28734 0.00006 0.00025 0.00072 0.00080 -2.28654 D142 2.37534 -0.00047 -0.02302 0.00260 -0.02155 2.35379 D143 -0.43367 -0.00028 -0.00894 0.00200 -0.00691 -0.44058 D144 -0.35861 0.00050 0.00544 0.01505 0.02035 -0.33826 D145 -1.77749 0.00041 0.00605 0.01453 0.02086 -1.75663 D146 -0.45388 0.00004 0.00704 -0.00171 0.00615 -0.44773 D147 2.25213 0.00000 0.00115 -0.00019 0.00112 2.25325 D148 -2.29698 0.00023 0.01619 -0.00312 0.01366 -2.28333 D149 0.40902 0.00019 0.01031 -0.00160 0.00863 0.41765 D150 0.37242 -0.00016 -0.01111 0.00178 -0.00927 0.36315 D151 1.80506 -0.00019 -0.01002 0.00075 -0.00933 1.79573 D152 0.43368 -0.00008 -0.00498 0.00342 -0.00225 0.43143 D153 -2.25220 -0.00009 -0.00105 -0.00085 -0.00195 -2.25414 D154 2.28140 -0.00027 -0.01465 0.00548 -0.00976 2.27164 D155 -0.40447 -0.00028 -0.01072 0.00120 -0.00946 -0.41394 D156 -0.39612 0.00035 -0.00891 0.01477 0.00601 -0.39012 D157 -1.81491 0.00024 -0.00831 0.01419 0.00611 -1.80880 D158 -1.15253 -0.00042 0.02809 -0.00412 0.02333 -1.12920 D159 1.66671 -0.00052 0.00379 -0.00166 0.00260 1.66932 D160 1.18353 0.00002 -0.03169 0.00282 -0.02814 1.15540 D161 -1.66480 0.00010 -0.00535 -0.00131 -0.00712 -1.67192 D162 -1.04402 -0.00020 0.02320 -0.00455 0.01831 -1.02572 D163 1.62121 -0.00021 0.00753 0.00115 0.00870 1.62991 D164 1.03298 -0.00005 -0.02188 -0.00118 -0.02274 1.01023 D165 -1.63161 -0.00007 -0.00560 -0.00470 -0.01045 -1.64206 Item Value Threshold Converged? Maximum Force 0.001771 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.157314 0.001800 NO RMS Displacement 0.031430 0.001200 NO Predicted change in Energy=-2.891201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.113109 0.367454 1.130483 2 16 0 0.871832 -0.471237 -1.613116 3 52 0 0.820095 0.036993 4.909916 4 6 0 -0.623975 0.450845 -2.347562 5 48 0 3.593074 -0.099449 5.784376 6 6 0 -0.972334 -0.104677 -3.706651 7 48 0 -0.564664 2.469693 5.694919 8 8 0 -1.919310 -1.114990 -3.606404 9 48 0 -0.691081 -2.423852 5.243629 10 8 0 -0.502922 0.260698 -4.793221 11 52 0 4.070633 0.234023 1.082761 12 52 0 -0.339023 2.943041 0.981185 13 1 0 -1.464732 0.340810 -1.659915 14 52 0 -0.497678 -2.245516 0.780642 15 1 0 -0.344109 1.502735 -2.436950 16 52 0 5.307986 2.198255 5.807519 17 1 0 -2.116027 -1.497734 -4.492219 18 52 0 5.186518 -2.462692 5.451871 19 48 0 4.607953 -2.167217 2.548592 20 48 0 4.736132 2.355862 2.892929 21 52 0 -3.384321 2.826564 5.270009 22 52 0 0.709300 5.037085 5.678961 23 52 0 0.461038 -5.039480 4.928405 24 52 0 -3.546492 -2.567346 4.877460 25 48 0 1.226905 4.527017 2.796116 26 48 0 -2.761777 2.376412 2.405276 27 48 0 -3.020161 -1.760655 2.085843 28 48 0 1.061691 -4.251651 2.136568 29 48 0 3.509366 4.412049 5.418576 30 48 0 3.292394 -4.506308 4.757562 31 52 0 4.038896 5.147221 2.572766 32 52 0 3.842853 -4.879420 1.851362 33 48 0 -4.324916 0.197156 4.602567 34 52 0 -4.801255 0.449313 1.667743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.879054 0.000000 3 Te 3.805151 6.543006 0.000000 4 C 3.888600 1.904491 7.411315 0.000000 5 Cd 5.294049 7.890898 2.910793 9.176859 0.000000 6 C 5.288652 2.813930 8.802164 1.509000 10.531979 7 Cd 5.297962 8.007494 2.907200 8.292211 4.888280 8 O 5.816468 3.489712 9.019929 2.390484 10.936383 9 Cd 5.288144 7.298655 2.907022 8.117547 4.904003 10 O 6.141109 3.541009 9.795472 2.456025 11.348676 11 Te 2.960917 4.242343 5.025130 5.818374 4.737557 12 Te 2.960511 4.455767 5.022309 4.168069 6.912943 13 H 3.798986 2.474094 6.962428 1.091714 9.010699 14 Te 3.089439 3.279284 4.898701 4.131824 6.810082 15 H 4.017328 2.460443 7.581570 1.092149 9.255193 16 Te 6.543966 9.048286 5.061414 10.234596 2.867211 17 H 6.746927 4.274369 9.968768 3.259253 11.838811 18 Te 6.578509 8.514485 5.060414 10.152915 2.869589 19 Cd 4.544175 5.844208 4.978179 7.628869 3.971894 20 Cd 4.492915 6.574934 4.978026 7.734507 3.961767 21 Te 6.588609 8.738863 5.058505 8.443395 7.583545 22 Te 6.531246 9.140154 5.060101 9.340037 5.891625 23 Te 6.639604 7.989312 5.089189 9.179358 5.911535 24 Te 6.660689 8.126675 5.084361 8.357722 7.608313 25 Cd 4.482103 6.674575 4.979353 6.818971 5.994384 26 Cd 4.547060 6.120433 4.957409 5.555851 7.611330 27 Cd 4.746102 5.522002 5.094555 5.503410 7.757166 28 Cd 4.727683 5.328012 5.112954 6.712850 6.079078 29 Cd 6.363060 8.958111 5.160623 9.648240 4.527077 30 Cd 6.454343 7.920004 5.174656 9.507581 4.534883 31 Te 5.786760 7.688887 6.475908 8.246693 6.167718 32 Te 5.958259 6.345207 6.531687 8.123745 6.195087 33 Cd 6.454183 8.129432 5.156670 7.878173 8.011193 34 Te 5.939280 6.617807 6.502404 5.794164 9.365499 6 7 8 9 10 6 C 0.000000 7 Cd 9.756182 0.000000 8 O 1.388360 10.059803 0.000000 9 Cd 9.250146 4.915936 9.030214 0.000000 10 O 1.238742 10.718421 2.303737 10.391371 0.000000 11 Te 6.963095 6.910585 7.725770 6.859376 7.446159 12 Te 5.627208 4.742811 6.325417 6.862647 6.369112 13 H 2.151754 7.709464 2.472815 7.476685 3.278583 14 Te 4.994426 6.810859 4.748190 4.470734 6.111390 15 H 2.142564 8.192126 3.271294 8.633063 2.668313 16 Te 11.630363 5.879998 12.322068 7.594120 12.243222 17 H 1.966153 11.041964 0.984814 9.883062 2.405159 18 Te 11.285841 7.580474 11.591438 5.881415 12.031147 19 Cd 8.632598 7.626026 9.033069 5.950534 9.269199 20 Cd 9.066162 5.996878 9.928901 7.604348 9.534900 21 Te 9.746295 2.873738 9.822057 5.900941 10.777509 22 Te 10.833066 2.866137 11.444458 7.603694 11.573675 23 Te 10.048434 7.617564 9.690751 2.875457 11.114456 24 Te 9.293976 5.910271 8.759738 2.882368 10.525361 25 Cd 8.281015 3.980623 9.095228 7.614695 8.876475 26 Cd 6.834732 3.956988 7.002852 5.948661 7.835626 27 Cd 6.363085 6.078712 5.833562 3.979454 7.598940 28 Cd 7.448346 7.777105 7.190740 4.008353 8.416132 29 Cd 11.124577 4.521817 11.894072 8.025205 11.730855 30 Cd 10.450127 8.026215 10.422036 4.521168 11.329000 31 Te 9.598226 6.173310 10.625331 9.318120 9.938007 32 Te 8.767879 9.391943 8.784115 6.172021 9.458175 33 Cd 8.965156 4.527378 8.654240 4.526080 10.143594 34 Te 6.622058 6.184560 6.210417 6.159186 7.762428 11 12 13 14 15 11 Te 0.000000 12 Te 5.176307 0.000000 13 H 6.178506 3.874821 0.000000 14 Te 5.206616 5.194855 3.685186 0.000000 15 H 5.786876 3.709198 1.791550 4.942253 0.000000 16 Te 5.264275 7.465716 10.250970 8.872560 10.020040 17 H 8.506124 7.268864 3.438950 5.566084 4.045570 18 Te 5.254197 8.929758 10.132928 7.360545 10.418538 19 Cd 2.864145 7.283136 7.802515 5.403633 7.927616 20 Cd 2.867368 5.454974 7.952329 7.281979 7.412441 21 Te 8.934799 5.261313 7.608392 7.362955 8.390031 22 Te 7.449363 5.249105 8.980006 8.859267 8.914556 23 Te 7.458417 8.940989 8.721357 5.092083 9.884194 24 Te 8.959241 7.472161 7.451735 5.116909 8.962221 25 Cd 5.426985 2.873166 6.680228 7.273481 6.244945 26 Cd 7.281532 2.866853 4.727767 5.397018 5.482297 27 Cd 7.433994 5.525716 4.567956 2.881243 6.186003 28 Cd 5.503227 7.420276 6.472001 2.880060 7.483736 29 Cd 6.047331 6.054628 9.561468 9.049309 9.220773 30 Cd 6.048186 9.107196 9.343918 5.940683 10.054539 31 Te 5.134261 5.153418 8.444353 8.856906 7.588825 32 Te 5.175899 8.912698 8.231059 5.188844 8.755123 33 Cd 9.103605 6.044968 6.886216 5.934771 8.191835 34 Te 8.893759 5.157670 4.713540 5.154593 6.150150 16 17 18 19 20 16 Te 0.000000 17 H 13.223498 0.000000 18 Te 4.676074 12.375105 0.000000 19 Cd 5.492540 9.758747 2.975074 0.000000 20 Cd 2.974339 10.786228 5.474440 4.537978 0.000000 21 Te 8.731545 10.752172 10.073161 9.809199 8.474304 22 Te 5.405867 12.415282 8.737488 8.769303 5.582679 23 Te 8.755030 10.389100 5.407773 5.577661 8.781269 24 Te 10.098404 9.538405 8.752507 8.489918 9.837592 25 Cd 5.580941 10.029588 8.460946 7.503701 4.127707 26 Cd 8.759456 7.937345 9.791530 8.658986 7.513779 27 Cd 9.943936 6.645110 8.897897 7.652944 8.818004 28 Cd 8.550333 7.850017 5.586216 4.134078 7.598213 29 Cd 2.878749 12.837228 7.076440 7.261573 3.480194 30 Cd 7.079279 11.129285 2.871609 3.475858 7.256075 31 Te 4.557479 11.487059 8.216876 7.336581 2.894879 32 Te 8.239616 9.337295 4.539787 2.903024 7.364246 33 Cd 9.912069 9.511413 9.912794 9.466003 9.470241 34 Te 11.063150 6.996183 11.070457 9.805882 9.802947 21 22 23 24 25 21 Te 0.000000 22 Te 4.670265 0.000000 23 Te 8.762313 10.107529 0.000000 24 Te 5.410606 8.751089 4.708964 0.000000 25 Cd 5.502280 2.973025 9.831128 8.800415 0.000000 26 Cd 2.965955 5.463019 8.470429 5.582850 4.548345 27 Cd 5.595900 8.545680 5.563236 2.953116 7.620819 28 Cd 8.926735 9.947530 2.962400 5.620029 8.804960 29 Cd 7.075221 2.880771 9.943036 9.939311 3.478526 30 Cd 9.930364 9.929638 2.886180 7.109453 9.471773 31 Te 8.231933 4.554864 11.050746 11.061839 2.888223 32 Te 11.104115 11.081820 4.574985 8.312964 9.809016 33 Cd 2.871234 7.065895 7.101682 2.885131 7.268678 34 Te 4.542614 8.216066 8.273482 4.580060 7.364754 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.157418 0.000000 28 Cd 7.656522 4.782170 0.000000 29 Cd 7.249209 9.583533 9.582400 0.000000 30 Cd 9.463513 7.384108 3.451159 8.945452 0.000000 31 Te 7.345380 9.888687 9.868780 2.986555 9.925786 32 Te 9.827261 7.542058 2.865362 9.958294 2.981310 33 Cd 3.467080 3.445186 7.408682 8.933486 8.953771 34 Te 2.901229 2.868984 7.529476 9.941752 9.980598 31 32 33 34 31 Te 0.000000 32 Te 10.054471 0.000000 33 Cd 9.928575 10.002659 0.000000 34 Te 10.051750 10.156265 2.983903 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.057758 -0.040576 2.257695 2 16 0 -1.013719 0.812120 4.836067 3 52 0 0.195377 -0.028960 -1.539009 4 6 0 -2.230693 -0.519456 5.446776 5 48 0 2.879552 0.986640 -2.025293 6 6 0 -2.962700 -0.042437 6.677101 7 48 0 -0.174203 -2.823861 -2.248764 8 8 0 -4.155016 0.583199 6.338710 9 48 0 -1.953185 1.757991 -2.339802 10 8 0 -2.589233 -0.170263 7.851266 11 52 0 2.644761 1.083227 2.705456 12 52 0 -0.600259 -2.942954 2.473371 13 1 0 -2.933998 -0.735564 4.640241 14 52 0 -2.462853 1.892092 2.099761 15 1 0 -1.644231 -1.409379 5.685289 16 52 0 5.224720 -0.597259 -1.564481 17 1 0 -4.610572 0.923753 7.142669 18 52 0 3.541737 3.762519 -1.724377 19 48 0 2.612492 3.443867 1.083831 20 48 0 4.255156 -0.783441 1.241223 21 52 0 -2.755115 -4.086241 -2.188271 22 52 0 1.841238 -4.807697 -1.782792 23 52 0 -1.780804 4.621625 -2.144503 24 52 0 -4.719685 0.950857 -2.395074 25 48 0 1.675034 -4.001037 1.073877 26 48 0 -2.801163 -3.301536 0.671625 27 48 0 -4.435806 0.517714 0.512278 28 48 0 -1.433874 4.231251 0.771498 29 48 0 4.202230 -3.263471 -1.199759 30 48 0 0.999620 5.082791 -1.522730 31 52 0 4.456835 -3.625427 1.753828 32 52 0 0.904473 5.772997 1.376024 33 48 0 -4.594720 -1.895619 -1.941266 34 52 0 -5.448102 -2.137454 0.907756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0113921 0.0112869 0.0081370 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3262.9927559510 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12111 LenP2D= 29673. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5015 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.128467130 A.U. after 14 cycles Convg = 0.5539D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7531, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12111 LenP2D= 29673. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000252706 -0.000315426 -0.001144213 2 16 -0.000000992 0.000127581 -0.000035398 3 52 -0.000027518 -0.000060533 0.001109258 4 6 -0.000729839 0.000368938 -0.000223291 5 48 -0.000248233 -0.000003752 -0.000076451 6 6 -0.000164766 -0.000255460 0.000598863 7 48 0.000018467 -0.000128406 -0.000036145 8 8 -0.000009066 -0.000186821 -0.000822555 9 48 -0.000028641 0.000120261 0.000005406 10 8 -0.000217548 0.000049773 0.000102619 11 52 -0.000122425 -0.000077740 0.000218252 12 52 -0.000055296 -0.000017770 0.000231698 13 1 0.000332771 0.000165357 -0.000277106 14 52 0.000288173 0.000327674 -0.000087783 15 1 0.000593445 -0.000090297 0.000224194 16 52 -0.000057412 0.000205937 -0.000021213 17 1 -0.000030014 -0.000165759 0.000205960 18 52 0.000014196 -0.000061009 -0.000024588 19 48 0.000108841 0.000215118 0.000098777 20 48 0.000015586 0.000093920 0.000080681 21 52 0.000036540 0.000000758 0.000091815 22 52 0.000211004 0.000003276 -0.000003120 23 52 0.000228583 -0.000053955 0.000060841 24 52 -0.000028910 0.000104855 0.000141484 25 48 0.000057820 0.000114102 0.000096616 26 48 0.000175256 0.000218105 -0.000063060 27 48 0.000301072 -0.000224243 -0.000196352 28 48 -0.000341341 0.000022118 0.000083691 29 48 -0.000043974 -0.000084508 -0.000842166 30 48 -0.000176496 0.000100788 0.000250945 31 52 -0.000179058 -0.000286255 0.000684548 32 52 0.000150655 -0.000157864 -0.000365805 33 48 0.000074238 -0.000152981 0.000419624 34 52 -0.000397823 0.000084217 -0.000486026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144213 RMS 0.000291572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000849963 RMS 0.000168969 Search for a local minimum. Step number 24 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 DE= -2.58D-04 DEPred=-2.89D-04 R= 8.94D-01 SS= 1.41D+00 RLast= 2.38D-01 DXNew= 5.0454D+00 7.1474D-01 Trust test= 8.94D-01 RLast= 2.38D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 ITU= 0 0 1 0 Eigenvalues --- 0.00092 0.00474 0.00573 0.00672 0.01014 Eigenvalues --- 0.01045 0.01243 0.01331 0.01399 0.01449 Eigenvalues --- 0.01533 0.01768 0.02128 0.02388 0.02465 Eigenvalues --- 0.02619 0.02707 0.02777 0.02864 0.03338 Eigenvalues --- 0.03430 0.03547 0.03915 0.04359 0.04815 Eigenvalues --- 0.05298 0.05646 0.05733 0.05911 0.06038 Eigenvalues --- 0.06215 0.06429 0.06493 0.06520 0.06616 Eigenvalues --- 0.06674 0.06709 0.06780 0.06972 0.07027 Eigenvalues --- 0.07075 0.07166 0.07236 0.07282 0.07417 Eigenvalues --- 0.07547 0.07597 0.07634 0.07746 0.07834 Eigenvalues --- 0.07915 0.07925 0.08028 0.08147 0.08197 Eigenvalues --- 0.08311 0.08360 0.08414 0.08447 0.08687 Eigenvalues --- 0.08839 0.09281 0.09587 0.10095 0.10218 Eigenvalues --- 0.10623 0.10790 0.11333 0.11568 0.11737 Eigenvalues --- 0.12218 0.12323 0.12528 0.12601 0.12970 Eigenvalues --- 0.14236 0.14949 0.15294 0.15586 0.15959 Eigenvalues --- 0.16226 0.16507 0.17676 0.18534 0.19065 Eigenvalues --- 0.21046 0.22293 0.25061 0.26713 0.29292 Eigenvalues --- 0.32855 0.37432 0.38417 0.44400 0.56103 Eigenvalues --- 0.88365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.51269027D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.68246 0.72413 -0.25941 -0.70899 0.56181 Iteration 1 RMS(Cart)= 0.03472754 RMS(Int)= 0.00095693 Iteration 2 RMS(Cart)= 0.00133104 RMS(Int)= 0.00024560 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00024559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024559 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.44062 0.00023 0.00635 0.00799 0.01434 5.45496 R2 7.19069 0.00085 0.00122 0.03391 0.03565 7.22634 R3 5.59532 -0.00009 0.00002 0.00038 0.00048 5.59580 R4 5.59455 0.00007 -0.00287 0.00375 0.00093 5.59548 R5 5.83819 -0.00034 -0.00127 -0.00541 -0.00665 5.83154 R6 3.59897 0.00020 0.00083 0.00210 0.00293 3.60190 R7 5.50060 -0.00022 0.00477 -0.00413 0.00053 5.50113 R8 5.49381 -0.00014 0.00424 -0.00324 0.00091 5.49472 R9 5.49348 -0.00010 0.00363 -0.00311 0.00045 5.49393 R10 2.85160 0.00023 0.00027 -0.00245 -0.00217 2.84942 R11 2.06304 -0.00045 0.00079 -0.00060 0.00019 2.06323 R12 2.06386 0.00005 -0.00013 -0.00095 -0.00108 2.06278 R13 5.41824 0.00003 0.00159 0.00164 0.00328 5.42153 R14 5.42274 0.00001 0.00152 0.00177 0.00335 5.42608 R15 2.62362 0.00024 -0.00002 -0.00098 -0.00100 2.62262 R16 2.34088 -0.00016 0.00040 0.00009 0.00049 2.34138 R17 5.43058 -0.00004 0.00070 0.00083 0.00158 5.43216 R18 5.41621 0.00000 0.00192 0.00183 0.00376 5.41998 R19 1.86103 -0.00011 0.00079 -0.00120 -0.00041 1.86062 R20 5.43383 0.00006 0.00195 0.00157 0.00353 5.43736 R21 5.44689 -0.00004 0.00088 0.00030 0.00123 5.44811 R22 5.41245 -0.00007 0.00147 -0.00038 0.00091 5.41336 R23 5.41854 -0.00003 0.00128 0.00020 0.00136 5.41990 R24 5.42950 0.00000 0.00111 0.00013 0.00114 5.43064 R25 5.41757 -0.00002 0.00192 -0.00259 -0.00085 5.41672 R26 5.44476 -0.00002 -0.00007 -0.00176 -0.00185 5.44291 R27 5.44252 0.00001 0.00182 0.00053 0.00231 5.44483 R28 5.62069 -0.00045 0.00181 -0.00005 0.00164 5.62233 R29 5.44005 -0.00008 -0.00196 -0.00165 -0.00335 5.43670 R30 5.62208 0.00013 0.00428 0.00030 0.00441 5.62649 R31 5.42655 -0.00007 -0.00206 -0.00083 -0.00267 5.42389 R32 5.48592 0.00015 -0.00114 0.00246 0.00120 5.48712 R33 5.47053 -0.00022 -0.00172 0.00106 -0.00082 5.46971 R34 5.60484 0.00033 0.00065 0.00443 0.00493 5.60978 R35 5.42585 -0.00005 -0.00236 0.00014 -0.00212 5.42372 R36 5.61820 -0.00045 0.00036 0.00036 0.00059 5.61879 R37 5.44387 -0.00009 -0.00170 -0.00197 -0.00341 5.44046 R38 5.59812 0.00019 0.00284 0.00242 0.00518 5.60330 R39 5.45409 -0.00016 -0.00154 -0.00184 -0.00314 5.45095 R40 5.58058 0.00045 0.00123 0.00704 0.00825 5.58883 R41 5.45211 -0.00017 -0.00259 -0.00122 -0.00369 5.44842 R42 5.45795 -0.00021 -0.00238 0.00139 -0.00115 5.45680 R43 5.48253 0.00027 -0.00407 0.00303 -0.00109 5.48144 R44 5.42159 0.00036 -0.00344 0.00336 -0.00014 5.42146 R45 5.41475 0.00022 0.00004 0.00196 0.00185 5.41660 A1 2.72571 -0.00011 0.00119 -0.00345 -0.00236 2.72335 A2 1.62605 0.00018 0.00006 0.00860 0.00870 1.63474 A3 1.73581 0.00014 -0.00003 0.00067 0.00072 1.73653 A4 1.16148 -0.00013 0.00124 -0.00316 -0.00186 1.15962 A5 1.65993 -0.00011 -0.00046 -0.00210 -0.00257 1.65735 A6 1.65878 -0.00009 -0.00086 -0.00372 -0.00456 1.65422 A7 1.56967 0.00002 -0.00007 -0.00124 -0.00141 1.56826 A8 2.12743 -0.00005 0.00026 0.00166 0.00188 2.12931 A9 2.07242 0.00003 0.00052 0.00011 0.00066 2.07307 A10 2.06503 0.00006 -0.00049 -0.00033 -0.00083 2.06420 A11 1.86740 0.00042 0.00047 -0.00142 -0.00095 1.86645 A12 1.80195 0.00000 -0.00214 -0.00024 -0.00250 1.79945 A13 1.80514 -0.00001 -0.00163 0.00022 -0.00156 1.80358 A14 1.80037 -0.00006 -0.00118 -0.00013 -0.00132 1.79905 A15 1.99530 -0.00004 0.00097 -0.00010 0.00157 1.99688 A16 2.00541 0.00005 0.00077 0.00031 0.00169 2.00710 A17 2.01501 0.00004 0.00027 -0.00010 0.00069 2.01570 A18 1.92880 0.00005 -0.00233 -0.00004 -0.00236 1.92644 A19 1.88932 0.00005 -0.00010 -0.00141 -0.00152 1.88780 A20 1.87194 -0.00050 0.00048 -0.00272 -0.00224 1.86970 A21 1.93094 -0.00010 -0.00004 0.00127 0.00125 1.93219 A22 1.91772 0.00045 0.00106 0.00034 0.00143 1.91915 A23 1.92407 0.00003 0.00081 0.00244 0.00329 1.92736 A24 2.13490 -0.00001 0.00027 -0.00038 0.00064 2.13554 A25 2.13269 0.00004 0.00058 -0.00013 0.00110 2.13378 A26 1.90581 -0.00005 -0.00089 -0.00067 -0.00064 1.90517 A27 1.93941 0.00084 0.00007 0.00167 0.00176 1.94117 A28 2.20676 -0.00037 -0.00023 -0.00195 -0.00215 2.20460 A29 2.13702 -0.00047 0.00010 0.00027 0.00039 2.13741 A30 2.13098 0.00003 0.00023 -0.00022 0.00066 2.13165 A31 2.13689 0.00000 -0.00015 -0.00029 0.00033 2.13722 A32 1.90081 -0.00005 -0.00043 0.00000 0.00027 1.90108 A33 1.93277 0.00040 -0.00185 0.00272 0.00088 1.93364 A34 2.15215 -0.00002 0.00025 -0.00066 -0.00002 2.15213 A35 2.14425 -0.00002 0.00015 0.00006 0.00063 2.14488 A36 1.91528 0.00003 -0.00101 -0.00084 -0.00147 1.91382 A37 1.78945 0.00009 0.00051 0.00114 0.00178 1.79124 A38 1.76023 0.00005 0.00098 -0.00017 0.00088 1.76112 A39 1.82737 -0.00011 0.00249 -0.00467 -0.00178 1.82559 A40 1.75222 0.00004 0.00132 0.00124 0.00259 1.75481 A41 1.79007 0.00007 0.00172 0.00158 0.00339 1.79346 A42 1.82944 -0.00008 0.00177 -0.00301 -0.00086 1.82858 A43 1.83676 0.00000 0.00059 -0.00001 0.00065 1.83741 A44 1.82712 0.00003 -0.00047 0.00030 -0.00012 1.82700 A45 1.95840 -0.00006 0.00162 -0.00401 -0.00222 1.95617 A46 1.49027 0.00000 -0.00081 -0.00004 -0.00104 1.48923 A47 1.81469 0.00009 -0.00437 0.00047 -0.00389 1.81080 A48 1.27315 -0.00013 -0.00026 0.00011 -0.00019 1.27296 A49 1.49402 -0.00001 -0.00108 0.00052 -0.00070 1.49332 A50 1.82124 -0.00012 -0.00421 0.00008 -0.00420 1.81704 A51 1.27287 0.00004 0.00248 0.00117 0.00343 1.27629 A52 2.23850 0.00005 -0.00253 0.00381 0.00126 2.23976 A53 2.22801 -0.00022 0.00208 -0.00283 -0.00027 2.22774 A54 1.76485 0.00017 -0.00016 -0.00084 -0.00097 1.76389 A55 2.24468 0.00012 -0.00202 0.00416 0.00215 2.24683 A56 2.19915 0.00029 0.00385 -0.00204 0.00219 2.20134 A57 1.77805 -0.00041 -0.00308 -0.00131 -0.00443 1.77362 A58 1.48872 0.00004 -0.00057 -0.00008 -0.00074 1.48799 A59 1.81530 -0.00010 -0.00448 0.00179 -0.00273 1.81257 A60 1.27160 0.00005 -0.00214 0.00315 0.00068 1.27228 A61 1.49984 0.00001 -0.00072 0.00006 -0.00086 1.49898 A62 1.81129 0.00008 -0.00406 0.00044 -0.00361 1.80768 A63 1.27229 -0.00013 -0.00025 -0.00023 -0.00058 1.27171 A64 1.51341 0.00000 -0.00055 0.00003 -0.00059 1.51282 A65 1.80443 -0.00008 -0.00392 0.00056 -0.00335 1.80108 A66 1.26210 0.00011 0.00272 0.00074 0.00342 1.26552 A67 1.50067 0.00005 -0.00039 0.00068 0.00026 1.50093 A68 1.80460 -0.00005 -0.00443 0.00145 -0.00295 1.80166 A69 1.26220 0.00013 -0.00231 0.00382 0.00144 1.26364 A70 2.22966 0.00013 -0.00179 0.00314 0.00147 2.23113 A71 2.21451 0.00027 0.00356 -0.00278 0.00126 2.21576 A72 1.77997 -0.00040 -0.00297 -0.00065 -0.00365 1.77632 A73 2.24872 -0.00004 -0.00192 0.00251 0.00058 2.24930 A74 2.21315 -0.00021 0.00494 -0.00418 0.00122 2.21437 A75 1.77093 0.00024 -0.00478 0.00260 -0.00200 1.76893 A76 2.13921 0.00000 -0.00101 0.00263 0.00162 2.14082 A77 2.22323 -0.00011 0.00503 -0.00124 0.00403 2.22725 A78 1.81062 0.00012 -0.00483 0.00093 -0.00399 1.80663 A79 2.11666 0.00011 -0.00169 0.00454 0.00293 2.11959 A80 2.25399 -0.00019 0.00234 -0.00186 0.00087 2.25486 A81 1.80528 0.00008 -0.00021 -0.00133 -0.00174 1.80354 A82 2.43708 -0.00023 0.00851 -0.00173 0.00682 2.44390 A83 2.44064 0.00019 0.00997 -0.00057 0.00940 2.45004 A84 1.58968 0.00000 0.00101 0.00158 0.00264 1.59233 A85 1.59801 0.00002 -0.00090 -0.00011 -0.00092 1.59709 A86 2.44488 0.00017 0.00749 -0.00105 0.00650 2.45137 A87 1.60901 -0.00005 0.00096 -0.00238 -0.00147 1.60754 D1 1.82521 -0.00005 -0.00317 -0.01074 -0.01393 1.81128 D2 -2.53400 0.00000 -0.00334 0.00159 -0.00169 -2.53568 D3 -0.38605 0.00002 -0.00296 0.00543 0.00245 -0.38360 D4 1.65369 0.00003 -0.00358 0.00491 0.00132 1.65501 D5 1.94267 0.00010 -0.00004 0.01471 0.01467 1.95735 D6 -2.25624 0.00005 0.00015 0.01459 0.01477 -2.24147 D7 -0.15082 0.00007 -0.00019 0.01452 0.01435 -0.13647 D8 0.02541 -0.00002 -0.00008 0.00029 0.00020 0.02561 D9 2.10968 -0.00006 0.00011 0.00017 0.00030 2.10998 D10 -2.06809 -0.00005 -0.00023 0.00010 -0.00012 -2.06821 D11 -2.11628 0.00007 -0.00009 -0.00046 -0.00057 -2.11685 D12 -0.03201 0.00002 0.00009 -0.00057 -0.00047 -0.03248 D13 2.07341 0.00004 -0.00024 -0.00065 -0.00089 2.07252 D14 2.09990 0.00001 0.00044 0.00017 0.00060 2.10050 D15 -2.09902 -0.00003 0.00063 0.00005 0.00070 -2.09832 D16 0.00640 -0.00002 0.00029 -0.00002 0.00028 0.00668 D17 -1.82724 0.00008 0.00087 -0.00113 -0.00024 -1.82748 D18 2.57280 0.00016 -0.00266 0.00356 0.00089 2.57369 D19 0.92394 0.00000 0.00197 -0.00240 -0.00045 0.92349 D20 -0.95921 0.00008 -0.00156 0.00229 0.00068 -0.95853 D21 2.65493 -0.00019 0.00071 -0.00788 -0.00720 2.64774 D22 0.77179 -0.00010 -0.00282 -0.00319 -0.00606 0.76572 D23 -0.69460 0.00003 0.00223 0.00018 0.00251 -0.69209 D24 -2.57774 0.00011 -0.00130 0.00487 0.00364 -2.57410 D25 -2.50225 -0.00020 0.00232 -0.00778 -0.00538 -2.50764 D26 1.89778 -0.00014 -0.00085 -0.00537 -0.00615 1.89164 D27 0.97055 -0.00010 0.00154 -0.00107 0.00050 0.97105 D28 -0.91259 -0.00005 -0.00163 0.00134 -0.00027 -0.91286 D29 -0.76107 0.00009 0.00257 0.00352 0.00616 -0.75491 D30 -2.64422 0.00015 -0.00060 0.00593 0.00539 -2.63883 D31 2.58761 -0.00012 0.00094 -0.00455 -0.00367 2.58394 D32 0.70447 -0.00006 -0.00222 -0.00214 -0.00444 0.70003 D33 -2.18754 0.00004 0.00077 0.00411 0.00485 -2.18269 D34 2.02833 0.00009 -0.00134 0.00850 0.00712 2.03545 D35 1.02306 0.00002 0.00069 -0.00159 -0.00091 1.02216 D36 -1.04425 0.00007 -0.00142 0.00280 0.00137 -1.04289 D37 2.69493 -0.00009 0.00017 -0.00467 -0.00458 2.69035 D38 0.62762 -0.00004 -0.00194 -0.00028 -0.00231 0.62530 D39 -0.64711 0.00010 0.00168 0.00333 0.00508 -0.64203 D40 -2.71442 0.00016 -0.00043 0.00772 0.00735 -2.70707 D41 -2.96940 0.00033 0.01040 0.04855 0.05894 -2.91046 D42 -0.85226 0.00026 0.00890 0.04918 0.05807 -0.79419 D43 1.22362 0.00006 0.01008 0.04981 0.05991 1.28353 D44 1.28726 -0.00005 0.00266 -0.00142 0.00114 1.28840 D45 -1.31504 0.00001 -0.00271 0.00148 -0.00118 -1.31622 D46 -0.66058 -0.00002 0.00561 -0.00150 0.00375 -0.65683 D47 3.02032 0.00004 0.00025 0.00139 0.00142 3.02174 D48 -3.04935 -0.00010 0.00023 -0.00158 -0.00116 -3.05051 D49 0.63155 -0.00004 -0.00514 0.00131 -0.00349 0.62805 D50 1.31878 -0.00001 0.00204 -0.00023 0.00179 1.32057 D51 -1.27145 0.00004 -0.00208 0.00091 -0.00110 -1.27255 D52 -3.01849 -0.00004 -0.00121 -0.00043 -0.00138 -3.01987 D53 0.67447 0.00001 -0.00532 0.00071 -0.00427 0.67020 D54 -0.63396 0.00005 0.00448 -0.00017 0.00400 -0.62996 D55 3.05900 0.00010 0.00037 0.00098 0.00111 3.06010 D56 1.34057 0.00002 0.00066 -0.00172 -0.00105 1.33951 D57 -1.36265 0.00002 -0.00090 0.00269 0.00179 -1.36086 D58 -0.60695 0.00004 0.00366 -0.00149 0.00196 -0.60500 D59 2.97301 0.00004 0.00210 0.00292 0.00480 2.97781 D60 -2.98709 -0.00001 -0.00204 -0.00158 -0.00340 -2.99049 D61 0.59288 -0.00001 -0.00360 0.00283 -0.00056 0.59232 D62 1.60432 -0.00003 -0.04180 -0.06191 -0.10371 1.50061 D63 -1.53804 0.00002 -0.03112 -0.07138 -0.10249 -1.64053 D64 -0.48796 -0.00006 -0.04013 -0.06094 -0.10110 -0.58905 D65 2.65287 -0.00001 -0.02945 -0.07041 -0.09987 2.55299 D66 -2.61649 -0.00034 -0.04196 -0.06507 -0.10702 -2.72351 D67 0.52434 -0.00029 -0.03128 -0.07454 -0.10580 0.41853 D68 -1.02532 0.00002 -0.00236 -0.00030 -0.00244 -1.02776 D69 0.21628 -0.00013 -0.00205 -0.00027 -0.00228 0.21400 D70 1.63809 -0.00001 0.00261 -0.00273 0.00005 1.63814 D71 2.87970 -0.00016 0.00293 -0.00270 0.00021 2.87991 D72 1.01912 0.00004 0.00198 0.00058 0.00231 1.02143 D73 -0.22217 -0.00002 -0.00108 -0.00078 -0.00177 -0.22395 D74 -1.64501 0.00009 -0.00289 0.00308 -0.00003 -1.64505 D75 -2.88631 0.00003 -0.00595 0.00173 -0.00411 -2.89042 D76 -3.10232 0.00013 0.01449 -0.00241 0.01206 -3.09026 D77 0.04001 0.00008 0.00426 0.00662 0.01090 0.05090 D78 -1.01674 -0.00005 -0.00197 -0.00086 -0.00254 -1.01928 D79 0.22269 0.00003 -0.00353 0.00211 -0.00158 0.22111 D80 1.63856 -0.00009 0.00171 -0.00194 0.00001 1.63857 D81 2.87799 -0.00001 0.00016 0.00103 0.00097 2.87896 D82 1.00644 0.00000 0.00171 0.00129 0.00273 1.00917 D83 -0.23757 0.00014 0.00149 0.00158 0.00301 -0.23456 D84 -1.64688 0.00002 -0.00214 0.00235 0.00006 -1.64682 D85 -2.89089 0.00017 -0.00236 0.00263 0.00034 -2.89055 D86 -1.06092 -0.00008 0.00031 0.00046 0.00081 -1.06011 D87 0.17728 0.00005 0.00358 0.00115 0.00468 0.18196 D88 1.69214 -0.00009 0.00193 -0.00325 -0.00129 1.69086 D89 2.93035 0.00003 0.00519 -0.00256 0.00258 2.93293 D90 1.08077 0.00005 0.00027 -0.00213 -0.00188 1.07888 D91 -0.15402 -0.00011 0.00203 -0.00606 -0.00392 -0.15794 D92 -1.67440 0.00006 -0.00131 0.00176 0.00038 -1.67402 D93 -2.90919 -0.00009 0.00045 -0.00217 -0.00166 -2.91085 D94 -1.63435 -0.00002 -0.00265 -0.00056 -0.00266 -1.63701 D95 1.10111 -0.00002 -0.00311 -0.00021 -0.00275 1.09836 D96 0.19712 0.00003 0.00038 -0.00177 -0.00166 0.19546 D97 2.93257 0.00003 -0.00008 -0.00142 -0.00174 2.93083 D98 1.65053 0.00010 0.00174 0.00239 0.00351 1.65404 D99 -1.05348 0.00017 0.00553 -0.00004 0.00483 -1.04864 D100 -0.20265 0.00003 -0.00097 0.00251 0.00180 -0.20085 D101 -2.90666 0.00010 0.00281 0.00008 0.00313 -2.90353 D102 -1.66776 -0.00008 -0.00218 -0.00180 -0.00327 -1.67103 D103 1.04462 -0.00017 -0.00494 -0.00296 -0.00727 1.03735 D104 0.18401 -0.00002 0.00178 -0.00051 0.00098 0.18499 D105 2.89639 -0.00011 -0.00098 -0.00168 -0.00302 2.89337 D106 1.63643 -0.00002 0.00113 0.00211 0.00277 1.63920 D107 -1.10565 -0.00002 0.00624 -0.00196 0.00392 -1.10173 D108 -0.18723 -0.00005 -0.00235 0.00115 -0.00089 -0.18812 D109 -2.92931 -0.00006 0.00276 -0.00292 0.00026 -2.92905 D110 -1.66370 0.00003 -0.00152 -0.00273 -0.00405 -1.66775 D111 0.90942 0.00009 -0.00466 0.00317 -0.00128 0.90814 D112 0.31320 0.00004 -0.00046 -0.00427 -0.00488 0.30832 D113 2.88632 0.00010 -0.00360 0.00162 -0.00211 2.88422 D114 1.68268 -0.00006 0.00311 0.00116 0.00392 1.68660 D115 -0.89456 -0.00010 0.00156 -0.00195 -0.00071 -0.89527 D116 -0.30016 -0.00005 0.00128 0.00287 0.00426 -0.29591 D117 -2.87740 -0.00009 -0.00027 -0.00024 -0.00038 -2.87778 D118 -0.49134 -0.00007 -0.00004 -0.00204 -0.00142 -0.49276 D119 2.29235 -0.00001 -0.00103 -0.00055 -0.00154 2.29081 D120 -2.34402 -0.00018 0.00431 -0.00254 0.00231 -2.34171 D121 0.43967 -0.00013 0.00332 -0.00105 0.00219 0.44186 D122 0.34836 0.00036 0.00099 0.00329 0.00438 0.35274 D123 1.75539 0.00030 0.00159 0.00311 0.00456 1.75995 D124 0.49804 -0.00002 0.00093 0.00080 0.00104 0.49908 D125 -2.31914 0.00004 -0.00010 0.00121 0.00112 -2.31803 D126 2.35643 -0.00016 -0.00362 0.00052 -0.00375 2.35267 D127 -0.46075 -0.00009 -0.00464 0.00092 -0.00368 -0.46443 D128 -0.34092 0.00009 0.00846 0.00138 0.00978 -0.33113 D129 -1.74963 0.00004 0.00735 0.00049 0.00802 -1.74161 D130 -1.13866 -0.00015 0.00382 -0.00164 0.00174 -1.13691 D131 1.68126 -0.00015 0.00219 -0.00032 0.00207 1.68333 D132 1.12720 -0.00039 -0.00777 0.00384 -0.00358 1.12361 D133 -1.66922 -0.00040 -0.00401 0.00068 -0.00351 -1.67274 D134 -0.50388 0.00005 0.00086 -0.00089 0.00061 -0.50327 D135 2.31432 -0.00001 -0.00095 0.00111 0.00014 2.31446 D136 -2.35801 0.00018 0.00505 -0.00226 0.00337 -2.35464 D137 0.46019 0.00011 0.00325 -0.00026 0.00291 0.46309 D138 0.35652 -0.00017 0.00741 -0.01004 -0.00263 0.35388 D139 1.76117 -0.00007 0.00772 -0.00979 -0.00226 1.75891 D140 0.50783 0.00008 -0.00008 -0.00008 -0.00089 0.50693 D141 -2.28654 0.00004 0.00021 0.00155 0.00165 -2.28490 D142 2.35379 0.00018 -0.00411 0.00040 -0.00433 2.34946 D143 -0.44058 0.00015 -0.00383 0.00203 -0.00179 -0.44237 D144 -0.33826 -0.00036 -0.00074 -0.00389 -0.00470 -0.34296 D145 -1.75663 -0.00031 -0.00129 -0.00373 -0.00485 -1.76149 D146 -0.44773 0.00005 -0.00193 -0.00116 -0.00261 -0.45034 D147 2.25325 -0.00001 0.00068 0.00059 0.00137 2.25462 D148 -2.28333 0.00014 0.00245 -0.00163 0.00123 -2.28210 D149 0.41765 0.00009 0.00506 0.00012 0.00521 0.42286 D150 0.36315 -0.00010 -0.00953 -0.00161 -0.01115 0.35200 D151 1.79573 -0.00005 -0.00796 -0.00156 -0.00965 1.78608 D152 0.43143 -0.00004 0.00078 0.00289 0.00334 0.43477 D153 -2.25414 -0.00003 0.00026 -0.00105 -0.00076 -2.25491 D154 2.27164 -0.00013 -0.00342 0.00358 -0.00011 2.27153 D155 -0.41394 -0.00013 -0.00395 -0.00036 -0.00421 -0.41815 D156 -0.39012 0.00021 -0.00675 0.01199 0.00530 -0.38481 D157 -1.80880 0.00010 -0.00722 0.01066 0.00355 -1.80525 D158 -1.12920 0.00039 0.00767 -0.00132 0.00602 -1.12318 D159 1.66932 0.00038 0.00464 -0.00131 0.00359 1.67291 D160 1.15540 0.00018 -0.01070 0.00538 -0.00495 1.15045 D161 -1.67192 0.00020 -0.00588 0.00176 -0.00435 -1.67627 D162 -1.02572 -0.00028 0.00895 -0.00737 0.00140 -1.02431 D163 1.62991 -0.00024 0.00650 -0.00173 0.00475 1.63466 D164 1.01023 0.00025 -0.00241 0.00349 0.00127 1.01150 D165 -1.64206 0.00019 -0.00298 -0.00076 -0.00379 -1.64586 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.276363 0.001800 NO RMS Displacement 0.034464 0.001200 NO Predicted change in Energy=-1.467459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.128360 0.379897 1.114953 2 16 0 0.879486 -0.449880 -1.638632 3 52 0 0.816889 0.034132 4.910546 4 6 0 -0.617129 0.479881 -2.365741 5 48 0 3.588371 -0.107253 5.789889 6 6 0 -1.018939 -0.124292 -3.687533 7 48 0 -0.569924 2.466691 5.694134 8 8 0 -1.884895 -1.193926 -3.508438 9 48 0 -0.698808 -2.426781 5.224769 10 8 0 -0.649167 0.251525 -4.808763 11 52 0 4.086227 0.242841 1.087283 12 52 0 -0.324349 2.956612 0.981887 13 1 0 -1.437488 0.418457 -1.647899 14 52 0 -0.483102 -2.226857 0.753127 15 1 0 -0.312269 1.518321 -2.508007 16 52 0 5.306238 2.190211 5.828128 17 1 0 -2.106161 -1.612748 -4.371606 18 52 0 5.183591 -2.471165 5.455371 19 48 0 4.615489 -2.163316 2.548919 20 48 0 4.744384 2.356179 2.911173 21 52 0 -3.388586 2.827213 5.260146 22 52 0 0.707272 5.034750 5.693434 23 52 0 0.452219 -5.043789 4.900096 24 52 0 -3.552485 -2.568005 4.839572 25 48 0 1.233850 4.533788 2.810297 26 48 0 -2.753079 2.387642 2.393913 27 48 0 -3.008344 -1.744376 2.051699 28 48 0 1.067453 -4.238567 2.113492 29 48 0 3.503592 4.398542 5.439878 30 48 0 3.282456 -4.505247 4.758064 31 52 0 4.047940 5.149351 2.609560 32 52 0 3.849349 -4.873096 1.840851 33 48 0 -4.321179 0.198869 4.582200 34 52 0 -4.792259 0.465396 1.645239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.886642 0.000000 3 Te 3.824015 6.567337 0.000000 4 C 3.895120 1.906043 7.429633 0.000000 5 Cd 5.305091 7.914441 2.911074 9.194849 0.000000 6 C 5.284787 2.812120 8.793311 1.507850 10.537985 7 Cd 5.311099 8.023505 2.907680 8.301278 4.891399 8 O 5.738674 3.419296 8.926761 2.390527 10.844187 9 Cd 5.301563 7.314740 2.907261 8.128419 4.907084 10 O 6.185993 3.588660 9.831661 2.453881 11.420021 11 Te 2.961170 4.265403 5.034825 5.839616 4.741827 12 Te 2.961002 4.463242 5.027691 4.174509 6.914734 13 H 3.770731 2.474361 6.945726 1.091815 8.992014 14 Te 3.085919 3.276401 4.907767 4.131795 6.814586 15 H 4.061682 2.459656 7.649362 1.091576 9.311958 16 Te 6.553314 9.072967 5.064079 10.254316 2.868950 17 H 6.673462 4.211353 9.869892 3.258804 11.745219 18 Te 6.588830 8.540246 5.063738 10.174813 2.871360 19 Cd 4.547995 5.867637 4.983515 7.649880 3.973191 20 Cd 4.495300 6.596373 4.981427 7.753202 3.961296 21 Te 6.601119 8.749223 5.060586 8.446602 7.587467 22 Te 6.542741 9.158058 5.062718 9.351533 5.894934 23 Te 6.648371 8.002594 5.091009 9.189495 5.915789 24 Te 6.668825 8.129942 5.086018 8.355984 7.612505 25 Cd 4.487775 6.689954 4.983152 6.830201 5.996749 26 Cd 4.553279 6.124417 4.961564 5.554831 7.613879 27 Cd 4.743664 5.514479 5.095930 5.493542 7.756990 28 Cd 4.725569 5.335533 5.112949 6.720498 6.077720 29 Cd 6.363663 8.972092 5.152343 9.657325 4.520165 30 Cd 6.463515 7.945942 5.168002 9.529264 4.527759 31 Te 5.788392 7.709580 6.472997 8.265617 6.160973 32 Te 5.960256 6.363311 6.534503 8.142432 6.194858 33 Cd 6.461582 8.134282 5.151183 7.878632 8.007072 34 Te 5.944934 6.617418 6.504672 5.789636 9.367017 6 7 8 9 10 6 C 0.000000 7 Cd 9.743227 0.000000 8 O 1.387829 9.990826 0.000000 9 Cd 9.210487 4.917620 8.899193 0.000000 10 O 1.239003 10.734249 2.303735 10.384968 0.000000 11 Te 6.999741 6.917248 7.670675 6.866020 7.562235 12 Te 5.637190 4.744007 6.310728 6.864633 6.399581 13 H 2.151713 7.671595 2.502311 7.474931 3.261960 14 Te 4.942404 6.815459 4.603576 4.481304 6.091353 15 H 2.142159 8.260805 3.290942 8.689596 2.647972 16 Te 11.658156 5.884189 12.261169 7.598766 12.343777 17 H 1.966089 10.969091 0.984595 9.733124 2.406128 18 Te 11.294773 7.585669 11.486719 5.887085 12.115551 19 Cd 8.648568 7.630062 8.937913 5.955782 9.363950 20 Cd 9.105578 5.999913 9.887467 7.606430 9.649735 21 Te 9.715326 2.874574 9.763130 5.902593 10.748094 22 Te 10.844264 2.868127 11.410092 7.607309 11.619610 23 Te 10.005654 7.621193 9.538710 2.877326 11.113746 24 Te 9.225080 5.913891 8.623122 2.883018 10.462762 25 Cd 8.306297 3.980327 9.080732 7.616716 8.940560 26 Cd 6.804487 3.957761 6.958385 5.950836 7.801795 27 Cd 6.286588 6.078348 5.699145 3.983467 7.524312 28 Cd 7.411624 7.775763 7.042180 4.010273 8.427652 29 Cd 11.145355 4.515554 11.848369 8.018196 11.810072 30 Cd 10.441402 8.020286 10.295700 4.515341 11.384583 31 Te 9.650801 6.167327 10.623822 9.314973 10.054006 32 Te 8.764382 9.394160 8.662144 6.174228 9.524482 33 Cd 8.910539 4.522314 8.563515 4.519790 10.083483 34 Te 6.559278 6.182786 6.145446 6.159064 7.672359 11 12 13 14 15 11 Te 0.000000 12 Te 5.179657 0.000000 13 H 6.166319 3.820612 0.000000 14 Te 5.204790 5.190943 3.697765 0.000000 15 H 5.822347 3.774677 1.793211 4.968958 0.000000 16 Te 5.268424 7.468397 10.222912 8.875956 10.075227 17 H 8.460989 7.260426 3.462874 5.410576 4.061360 18 Te 5.258348 8.933658 10.131389 7.367645 10.465938 19 Cd 2.864627 7.285002 7.804958 5.405972 7.963024 20 Cd 2.868090 5.456622 7.921833 7.279285 7.459173 21 Te 8.942292 5.264009 7.571655 7.368764 8.457016 22 Te 7.456297 5.251817 8.933382 8.863101 8.981557 23 Te 7.462707 8.942138 8.734034 5.099733 9.926012 24 Te 8.962725 7.471545 7.448453 5.122161 9.010216 25 Cd 5.432960 2.873770 6.629291 7.272289 6.306178 26 Cd 7.285847 2.866405 4.684518 5.398016 5.544556 27 Cd 7.430482 5.517936 4.564259 2.880265 6.221329 28 Cd 5.499920 7.415406 6.489273 2.881282 7.510236 29 Cd 6.046023 6.050288 9.512724 9.041862 9.274984 30 Cd 6.055165 9.107574 9.357195 5.950631 10.099565 31 Te 5.137376 5.155030 8.402216 8.853538 7.641026 32 Te 5.176561 8.914141 8.253639 5.191903 8.779627 33 Cd 9.104990 6.045002 6.868626 5.939426 8.251264 34 Te 8.898784 5.158334 4.701217 5.158772 6.199066 16 17 18 19 20 16 Te 0.000000 17 H 13.169690 0.000000 18 Te 4.677865 12.265677 0.000000 19 Cd 5.493955 9.663196 2.977410 0.000000 20 Cd 2.975206 10.757379 5.474404 4.535821 0.000000 21 Te 8.736609 10.683094 10.079342 9.814343 8.478487 22 Te 5.409255 12.385865 8.742590 8.773499 5.586949 23 Te 8.760907 10.211846 5.414111 5.581932 8.782824 24 Te 10.104199 9.372842 8.758288 8.492741 9.838920 25 Cd 5.584264 10.025732 8.465592 7.506997 4.132313 26 Cd 8.762729 7.886309 9.796493 8.662046 7.515351 27 Cd 9.943575 6.487688 8.900618 7.651507 8.812380 28 Cd 8.549562 7.682658 5.588780 4.133379 7.592548 29 Cd 2.876977 12.801177 7.072165 7.256165 3.479247 30 Cd 7.076008 10.988841 2.870199 3.484528 7.254475 31 Te 4.549617 11.503721 8.213442 7.334909 2.894446 32 Te 8.240826 9.202857 4.540290 2.903660 7.362682 33 Cd 9.909840 9.399941 9.911214 9.464574 9.467351 34 Te 11.065767 6.909140 11.075111 9.809816 9.804346 21 22 23 24 25 21 Te 0.000000 22 Te 4.673008 0.000000 23 Te 8.765505 10.112931 0.000000 24 Te 5.414067 8.756511 4.708590 0.000000 25 Cd 5.502824 2.973336 9.834031 8.801274 0.000000 26 Cd 2.968566 5.465167 8.472370 5.583792 4.546968 27 Cd 5.598048 8.545443 5.565518 2.957481 7.614921 28 Cd 8.926531 9.946865 2.965140 5.618373 8.801558 29 Cd 7.071315 2.878969 9.937799 9.933850 3.476308 30 Cd 9.925717 9.925626 2.884518 7.104645 9.470731 31 Te 8.229207 4.547909 11.048795 11.058797 2.887614 32 Te 11.107386 11.085146 4.574779 8.312215 9.811734 33 Cd 2.870110 7.064411 7.097312 2.883179 7.265638 34 Te 4.540488 8.216551 8.273437 4.576279 7.363637 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.154016 0.000000 28 Cd 7.653871 4.778799 0.000000 29 Cd 7.243449 9.571860 9.570751 0.000000 30 Cd 9.461967 7.383833 3.459931 8.932594 0.000000 31 Te 7.343528 9.880578 9.862170 2.978377 9.920348 32 Te 9.829357 7.540643 2.866340 9.951674 2.994464 33 Cd 3.469620 3.450098 7.404236 8.921878 8.942869 34 Te 2.900654 2.868912 7.528795 9.934287 9.979880 31 32 33 34 31 Te 0.000000 32 Te 10.053845 0.000000 33 Cd 9.921730 9.999867 0.000000 34 Te 10.050794 10.159486 2.986418 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.061022 -0.037281 2.271487 2 16 0 -1.035369 0.820089 4.849910 3 52 0 0.200439 -0.031991 -1.543575 4 6 0 -2.263488 -0.508581 5.449376 5 48 0 2.893315 0.966361 -2.019035 6 6 0 -3.059614 0.003650 6.623009 7 48 0 -0.186636 -2.826793 -2.246324 8 8 0 -4.174318 0.715037 6.201779 9 48 0 -1.936769 1.767757 -2.346952 10 8 0 -2.791254 -0.163990 7.820927 11 52 0 2.648999 1.070555 2.715347 12 52 0 -0.623646 -2.937121 2.476224 13 1 0 -2.922836 -0.762864 4.617114 14 52 0 -2.451458 1.906982 2.102519 15 1 0 -1.675457 -1.378048 5.749016 16 52 0 5.228744 -0.632816 -1.550768 17 1 0 -4.663540 1.085999 6.971504 18 52 0 3.574689 3.739596 -1.719690 19 48 0 2.635945 3.428494 1.088682 20 48 0 4.249109 -0.807582 1.253091 21 52 0 -2.776584 -4.072710 -2.191226 22 52 0 1.816693 -4.824245 -1.774081 23 52 0 -1.747961 4.632135 -2.150235 24 52 0 -4.709607 0.980179 -2.400628 25 48 0 1.646910 -4.013062 1.081420 26 48 0 -2.822424 -3.284350 0.670376 27 48 0 -4.427347 0.543784 0.510829 28 48 0 -1.405011 4.236494 0.768311 29 48 0 4.178798 -3.286569 -1.187163 30 48 0 1.036863 5.067872 -1.537592 31 52 0 4.430816 -3.651858 1.757965 32 52 0 0.940849 5.768918 1.372069 33 48 0 -4.595884 -1.865724 -1.952713 34 52 0 -5.462544 -2.104095 0.895229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0113962 0.0112845 0.0081337 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3263.5661324103 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12114 LenP2D= 29692. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.128582525 A.U. after 14 cycles Convg = 0.8714D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7531, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12114 LenP2D= 29692. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000241261 -0.000342039 -0.001307679 2 16 0.000063119 0.000470270 0.000233485 3 52 -0.000002014 -0.000085915 0.001117159 4 6 -0.000177854 -0.000507191 0.000268261 5 48 -0.000120528 0.000027924 -0.000039839 6 6 -0.000134088 0.000005338 0.000010224 7 48 0.000014334 0.000004014 -0.000011749 8 8 -0.000092848 -0.000138194 -0.000611333 9 48 -0.000062000 0.000017617 -0.000011423 10 8 -0.000145546 -0.000150816 0.000088985 11 52 -0.000203685 0.000019615 0.000240384 12 52 0.000065020 0.000014502 0.000187526 13 1 0.000187606 0.000315276 -0.000295996 14 52 0.000375029 0.000257922 0.000063129 15 1 0.000270212 0.000143513 0.000197577 16 52 -0.000148655 -0.000144968 -0.000044906 17 1 -0.000150695 -0.000044108 0.000122254 18 52 -0.000134737 0.000112579 -0.000063611 19 48 0.000010354 -0.000119818 0.000167563 20 48 0.000008355 0.000061790 0.000118355 21 52 0.000232631 -0.000006517 0.000019024 22 52 -0.000044054 -0.000225693 -0.000003196 23 52 0.000178127 0.000191031 0.000028101 24 52 0.000201063 0.000109442 0.000021105 25 48 -0.000000652 0.000057902 0.000124611 26 48 0.000037180 0.000171860 0.000103603 27 48 0.000122548 -0.000203179 -0.000002805 28 48 -0.000081878 -0.000070553 0.000187267 29 48 0.000013118 0.000021526 -0.000399932 30 48 -0.000058044 0.000024962 -0.000546381 31 52 -0.000045813 -0.000100039 0.000056139 32 52 -0.000090789 0.000156194 0.000228830 33 48 -0.000026988 -0.000136205 0.000245241 34 52 -0.000299090 0.000091959 -0.000489974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307679 RMS 0.000253080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000789519 RMS 0.000143091 Search for a local minimum. Step number 25 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -1.15D-04 DEPred=-1.47D-04 R= 7.86D-01 SS= 1.41D+00 RLast= 2.83D-01 DXNew= 5.0454D+00 8.4769D-01 Trust test= 7.86D-01 RLast= 2.83D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 ITU= 0 0 0 1 0 Eigenvalues --- 0.00123 0.00370 0.00578 0.00703 0.01009 Eigenvalues --- 0.01089 0.01251 0.01326 0.01406 0.01458 Eigenvalues --- 0.01535 0.01766 0.02129 0.02392 0.02460 Eigenvalues --- 0.02620 0.02715 0.02773 0.02864 0.03331 Eigenvalues --- 0.03426 0.03524 0.03782 0.04462 0.04824 Eigenvalues --- 0.05264 0.05639 0.05736 0.05910 0.06072 Eigenvalues --- 0.06262 0.06390 0.06469 0.06568 0.06612 Eigenvalues --- 0.06674 0.06724 0.06887 0.06984 0.07029 Eigenvalues --- 0.07068 0.07216 0.07281 0.07354 0.07421 Eigenvalues --- 0.07547 0.07599 0.07642 0.07752 0.07877 Eigenvalues --- 0.07918 0.08021 0.08066 0.08160 0.08219 Eigenvalues --- 0.08313 0.08361 0.08419 0.08468 0.08736 Eigenvalues --- 0.08847 0.09268 0.09596 0.10075 0.10288 Eigenvalues --- 0.10624 0.10764 0.11375 0.11593 0.11748 Eigenvalues --- 0.12219 0.12359 0.12586 0.12625 0.13000 Eigenvalues --- 0.14226 0.15212 0.15323 0.15585 0.15974 Eigenvalues --- 0.16229 0.16483 0.17673 0.18387 0.19099 Eigenvalues --- 0.20891 0.22633 0.25031 0.26643 0.29314 Eigenvalues --- 0.33088 0.37482 0.38411 0.44475 0.56103 Eigenvalues --- 0.88360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.79461478D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20523 -0.19669 -0.04209 0.02882 0.00473 Iteration 1 RMS(Cart)= 0.02644428 RMS(Int)= 0.00043213 Iteration 2 RMS(Cart)= 0.00073709 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000555 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.45496 -0.00002 0.00233 0.00423 0.00657 5.46153 R2 7.22634 0.00079 0.00590 0.02675 0.03266 7.25900 R3 5.59580 -0.00023 0.00028 -0.00181 -0.00152 5.59428 R4 5.59548 0.00001 0.00063 0.00128 0.00192 5.59740 R5 5.83154 -0.00037 -0.00124 -0.00549 -0.00673 5.82481 R6 3.60190 0.00009 0.00040 0.00136 0.00176 3.60366 R7 5.50113 -0.00031 -0.00018 -0.00285 -0.00302 5.49811 R8 5.49472 -0.00020 -0.00003 -0.00230 -0.00233 5.49239 R9 5.49393 -0.00020 -0.00009 -0.00226 -0.00235 5.49157 R10 2.84942 0.00061 -0.00033 0.00018 -0.00015 2.84928 R11 2.06323 -0.00035 -0.00003 -0.00049 -0.00051 2.06272 R12 2.06278 0.00019 -0.00015 -0.00009 -0.00025 2.06253 R13 5.42153 -0.00016 0.00066 -0.00035 0.00031 5.42184 R14 5.42608 -0.00013 0.00070 0.00001 0.00071 5.42680 R15 2.62262 0.00023 -0.00017 -0.00044 -0.00061 2.62201 R16 2.34138 -0.00017 0.00003 -0.00006 -0.00003 2.34134 R17 5.43216 -0.00014 0.00034 -0.00034 0.00000 5.43215 R18 5.41998 -0.00016 0.00073 -0.00037 0.00036 5.42034 R19 1.86062 -0.00005 -0.00010 -0.00037 -0.00047 1.86015 R20 5.43736 -0.00011 0.00071 -0.00004 0.00066 5.43802 R21 5.44811 -0.00016 0.00025 -0.00059 -0.00034 5.44777 R22 5.41336 -0.00005 0.00007 -0.00008 -0.00001 5.41335 R23 5.41990 -0.00005 0.00016 -0.00034 -0.00018 5.41973 R24 5.43064 -0.00004 0.00016 -0.00113 -0.00097 5.42966 R25 5.41672 0.00003 -0.00035 -0.00019 -0.00054 5.41618 R26 5.44291 0.00003 -0.00039 -0.00092 -0.00131 5.44161 R27 5.44483 -0.00006 0.00049 -0.00042 0.00007 5.44491 R28 5.62233 -0.00018 0.00058 0.00040 0.00097 5.62330 R29 5.43670 0.00001 -0.00069 -0.00125 -0.00194 5.43475 R30 5.62649 -0.00032 0.00096 -0.00197 -0.00101 5.62548 R31 5.42389 0.00002 -0.00053 -0.00128 -0.00181 5.42208 R32 5.48712 -0.00016 0.00032 -0.00002 0.00030 5.48742 R33 5.46971 -0.00008 -0.00008 0.00142 0.00133 5.47104 R34 5.60978 0.00016 0.00130 0.00086 0.00215 5.61193 R35 5.42372 0.00002 -0.00042 -0.00051 -0.00092 5.42280 R36 5.61879 -0.00017 0.00040 0.00042 0.00082 5.61961 R37 5.44046 0.00000 -0.00070 -0.00136 -0.00206 5.43840 R38 5.60330 -0.00029 0.00114 -0.00064 0.00051 5.60381 R39 5.45095 -0.00008 -0.00064 -0.00227 -0.00291 5.44803 R40 5.58883 0.00025 0.00192 0.00245 0.00436 5.59319 R41 5.44842 -0.00010 -0.00074 -0.00221 -0.00295 5.44547 R42 5.45680 -0.00006 -0.00011 0.00129 0.00117 5.45797 R43 5.48144 0.00022 -0.00011 0.00173 0.00162 5.48306 R44 5.42146 0.00029 0.00009 0.00273 0.00281 5.42427 R45 5.41660 -0.00011 0.00044 0.00009 0.00053 5.41713 A1 2.72335 -0.00009 -0.00037 -0.00156 -0.00196 2.72139 A2 1.63474 0.00014 0.00157 0.00618 0.00777 1.64251 A3 1.73653 0.00010 0.00009 0.00047 0.00054 1.73707 A4 1.15962 -0.00008 -0.00038 -0.00053 -0.00090 1.15872 A5 1.65735 -0.00009 -0.00045 -0.00202 -0.00247 1.65488 A6 1.65422 -0.00006 -0.00083 -0.00304 -0.00388 1.65035 A7 1.56826 -0.00002 -0.00016 -0.00164 -0.00180 1.56646 A8 2.12931 -0.00002 0.00028 0.00091 0.00117 2.13048 A9 2.07307 -0.00003 0.00013 0.00013 0.00025 2.07333 A10 2.06420 0.00008 -0.00012 0.00027 0.00013 2.06433 A11 1.86645 0.00036 0.00003 0.00100 0.00103 1.86748 A12 1.79945 -0.00002 -0.00061 -0.00114 -0.00176 1.79770 A13 1.80358 -0.00003 -0.00042 -0.00074 -0.00116 1.80242 A14 1.79905 -0.00005 -0.00040 -0.00091 -0.00131 1.79775 A15 1.99688 0.00001 0.00039 0.00085 0.00125 1.99813 A16 2.00710 0.00001 0.00040 0.00091 0.00131 2.00841 A17 2.01570 0.00004 0.00025 0.00028 0.00054 2.01624 A18 1.92644 0.00072 -0.00026 0.00296 0.00270 1.92913 A19 1.88780 0.00006 -0.00020 0.00205 0.00185 1.88965 A20 1.86970 -0.00060 -0.00050 -0.00404 -0.00454 1.86516 A21 1.93219 -0.00025 0.00016 -0.00001 0.00015 1.93234 A22 1.91915 0.00015 0.00026 -0.00010 0.00017 1.91932 A23 1.92736 -0.00009 0.00050 -0.00093 -0.00043 1.92693 A24 2.13554 0.00001 0.00019 0.00017 0.00037 2.13591 A25 2.13378 0.00001 0.00027 0.00011 0.00039 2.13417 A26 1.90517 -0.00006 -0.00005 -0.00061 -0.00066 1.90450 A27 1.94117 0.00057 0.00042 0.00143 0.00185 1.94303 A28 2.20460 -0.00011 -0.00036 -0.00100 -0.00136 2.20325 A29 2.13741 -0.00046 -0.00006 -0.00043 -0.00050 2.13691 A30 2.13165 0.00002 0.00019 0.00012 0.00031 2.13196 A31 2.13722 0.00000 0.00014 -0.00003 0.00011 2.13733 A32 1.90108 -0.00003 0.00013 0.00002 0.00016 1.90124 A33 1.93364 0.00033 0.00031 0.00104 0.00135 1.93500 A34 2.15213 -0.00003 0.00004 -0.00062 -0.00057 2.15155 A35 2.14488 -0.00001 0.00015 0.00024 0.00039 2.14528 A36 1.91382 0.00001 -0.00020 -0.00030 -0.00050 1.91331 A37 1.79124 0.00005 0.00038 0.00132 0.00170 1.79294 A38 1.76112 0.00007 0.00021 0.00067 0.00089 1.76200 A39 1.82559 -0.00006 0.00001 -0.00177 -0.00175 1.82384 A40 1.75481 0.00003 0.00056 0.00154 0.00210 1.75691 A41 1.79346 0.00004 0.00063 0.00206 0.00269 1.79615 A42 1.82858 -0.00001 0.00019 -0.00096 -0.00078 1.82780 A43 1.83741 0.00002 0.00009 0.00100 0.00110 1.83851 A44 1.82700 0.00005 0.00004 0.00136 0.00140 1.82840 A45 1.95617 -0.00007 -0.00019 -0.00201 -0.00221 1.95396 A46 1.48923 0.00007 -0.00024 0.00048 0.00023 1.48947 A47 1.81080 0.00006 -0.00069 -0.00067 -0.00136 1.80944 A48 1.27296 -0.00008 -0.00007 0.00030 0.00024 1.27320 A49 1.49332 0.00004 -0.00016 0.00062 0.00047 1.49378 A50 1.81704 0.00008 -0.00076 -0.00108 -0.00183 1.81521 A51 1.27629 -0.00010 0.00052 -0.00181 -0.00128 1.27501 A52 2.23976 0.00005 -0.00001 0.00161 0.00159 2.24136 A53 2.22774 0.00006 0.00005 -0.00041 -0.00036 2.22738 A54 1.76389 -0.00011 -0.00014 -0.00136 -0.00150 1.76239 A55 2.24683 -0.00001 0.00012 0.00104 0.00117 2.24800 A56 2.20134 0.00003 0.00047 -0.00071 -0.00024 2.20110 A57 1.77362 -0.00002 -0.00067 0.00014 -0.00054 1.77308 A58 1.48799 0.00008 -0.00018 0.00067 0.00048 1.48847 A59 1.81257 -0.00003 -0.00050 -0.00016 -0.00066 1.81190 A60 1.27228 0.00003 0.00020 -0.00002 0.00017 1.27245 A61 1.49898 0.00008 -0.00019 0.00045 0.00025 1.49923 A62 1.80768 0.00007 -0.00065 -0.00039 -0.00103 1.80665 A63 1.27171 -0.00007 -0.00012 0.00001 -0.00010 1.27161 A64 1.51282 0.00004 -0.00012 0.00029 0.00017 1.51299 A65 1.80108 0.00011 -0.00059 -0.00041 -0.00100 1.80008 A66 1.26552 -0.00009 0.00054 -0.00185 -0.00130 1.26422 A67 1.50093 0.00008 0.00002 0.00109 0.00110 1.50203 A68 1.80166 0.00000 -0.00052 -0.00040 -0.00092 1.80074 A69 1.26364 0.00007 0.00036 0.00025 0.00061 1.26425 A70 2.23113 0.00001 0.00002 0.00084 0.00087 2.23200 A71 2.21576 0.00002 0.00024 -0.00153 -0.00129 2.21447 A72 1.77632 -0.00003 -0.00054 0.00066 0.00012 1.77644 A73 2.24930 -0.00006 -0.00016 0.00061 0.00045 2.24975 A74 2.21437 -0.00020 0.00016 -0.00116 -0.00100 2.21338 A75 1.76893 0.00025 -0.00010 0.00028 0.00017 1.76910 A76 2.14082 -0.00005 0.00008 0.00059 0.00068 2.14150 A77 2.22725 -0.00013 0.00069 0.00068 0.00137 2.22862 A78 1.80663 0.00018 -0.00051 -0.00072 -0.00124 1.80539 A79 2.11959 0.00011 0.00038 0.00254 0.00292 2.12250 A80 2.25486 0.00003 0.00016 -0.00063 -0.00047 2.25439 A81 1.80354 -0.00014 -0.00032 -0.00182 -0.00214 1.80140 A82 2.44390 -0.00018 0.00119 0.00090 0.00209 2.44599 A83 2.45004 -0.00023 0.00159 0.00032 0.00191 2.45195 A84 1.59233 -0.00003 0.00052 0.00004 0.00056 1.59288 A85 1.59709 -0.00003 -0.00006 0.00036 0.00030 1.59739 A86 2.45137 0.00003 0.00122 0.00046 0.00167 2.45304 A87 1.60754 -0.00005 -0.00025 -0.00079 -0.00103 1.60651 D1 1.81128 -0.00002 -0.00522 0.00000 -0.00521 1.80606 D2 -2.53568 0.00000 -0.00291 0.00827 0.00535 -2.53034 D3 -0.38360 0.00004 -0.00223 0.01080 0.00857 -0.37504 D4 1.65501 0.00008 -0.00239 0.01091 0.00852 1.66353 D5 1.95735 0.00005 0.00270 0.00996 0.01264 1.96999 D6 -2.24147 0.00005 0.00272 0.01014 0.01285 -2.22862 D7 -0.13647 0.00007 0.00267 0.00978 0.01243 -0.12404 D8 0.02561 -0.00001 0.00000 0.00006 0.00005 0.02566 D9 2.10998 -0.00002 0.00002 0.00024 0.00026 2.11023 D10 -2.06821 0.00000 -0.00004 -0.00012 -0.00016 -2.06837 D11 -2.11685 0.00003 -0.00008 -0.00008 -0.00016 -2.11701 D12 -0.03248 0.00002 -0.00006 0.00011 0.00004 -0.03244 D13 2.07252 0.00004 -0.00012 -0.00026 -0.00038 2.07215 D14 2.10050 -0.00005 0.00009 -0.00006 0.00003 2.10053 D15 -2.09832 -0.00005 0.00011 0.00012 0.00023 -2.09809 D16 0.00668 -0.00003 0.00005 -0.00024 -0.00019 0.00649 D17 -1.82748 0.00005 0.00011 -0.00076 -0.00065 -1.82813 D18 2.57369 0.00009 -0.00008 0.00056 0.00048 2.57417 D19 0.92349 -0.00003 0.00014 -0.00082 -0.00069 0.92280 D20 -0.95853 0.00001 -0.00005 0.00049 0.00044 -0.95808 D21 2.64774 -0.00016 -0.00110 -0.00560 -0.00670 2.64104 D22 0.76572 -0.00013 -0.00128 -0.00428 -0.00557 0.76016 D23 -0.69209 0.00005 0.00055 0.00216 0.00272 -0.68937 D24 -2.57410 0.00008 0.00037 0.00348 0.00385 -2.57025 D25 -2.50764 -0.00012 -0.00076 -0.00403 -0.00479 -2.51243 D26 1.89164 -0.00013 -0.00130 -0.00402 -0.00533 1.88631 D27 0.97105 -0.00004 0.00026 -0.00017 0.00010 0.97115 D28 -0.91286 -0.00004 -0.00027 -0.00016 -0.00043 -0.91329 D29 -0.75491 0.00011 0.00129 0.00405 0.00534 -0.74957 D30 -2.63883 0.00010 0.00075 0.00406 0.00481 -2.63402 D31 2.58394 -0.00008 -0.00038 -0.00366 -0.00404 2.57990 D32 0.70003 -0.00009 -0.00091 -0.00365 -0.00457 0.69546 D33 -2.18269 0.00008 0.00106 0.00427 0.00535 -2.17734 D34 2.03545 0.00012 0.00121 0.00549 0.00672 2.04217 D35 1.02216 0.00005 -0.00002 0.00011 0.00008 1.02224 D36 -1.04289 0.00010 0.00013 0.00132 0.00145 -1.04144 D37 2.69035 -0.00006 -0.00061 -0.00310 -0.00372 2.68663 D38 0.62530 -0.00002 -0.00046 -0.00189 -0.00235 0.62295 D39 -0.64203 0.00013 0.00101 0.00444 0.00545 -0.63657 D40 -2.70707 0.00017 0.00117 0.00565 0.00682 -2.70025 D41 -2.91046 0.00019 0.01024 0.04314 0.05338 -2.85708 D42 -0.79419 0.00036 0.01016 0.04623 0.05640 -0.73780 D43 1.28353 -0.00003 0.01037 0.04403 0.05440 1.33793 D44 1.28840 -0.00004 0.00051 -0.00041 0.00011 1.28851 D45 -1.31622 0.00006 -0.00046 0.00053 0.00007 -1.31615 D46 -0.65683 -0.00001 0.00120 0.00076 0.00196 -0.65486 D47 3.02174 0.00009 0.00023 0.00170 0.00193 3.02367 D48 -3.05051 -0.00011 -0.00015 -0.00176 -0.00191 -3.05243 D49 0.62805 0.00000 -0.00112 -0.00082 -0.00195 0.62610 D50 1.32057 -0.00002 0.00059 0.00010 0.00069 1.32126 D51 -1.27255 0.00003 -0.00051 -0.00016 -0.00066 -1.27321 D52 -3.01987 -0.00005 -0.00021 -0.00130 -0.00152 -3.02138 D53 0.67020 0.00000 -0.00131 -0.00156 -0.00287 0.66733 D54 -0.62996 0.00003 0.00121 0.00151 0.00272 -0.62724 D55 3.06010 0.00009 0.00011 0.00125 0.00136 3.06147 D56 1.33951 -0.00002 0.00004 -0.00034 -0.00030 1.33921 D57 -1.36086 0.00004 0.00010 0.00169 0.00179 -1.35907 D58 -0.60500 0.00002 0.00083 0.00115 0.00199 -0.60301 D59 2.97781 0.00008 0.00089 0.00318 0.00408 2.98190 D60 -2.99049 -0.00006 -0.00059 -0.00165 -0.00225 -2.99274 D61 0.59232 0.00000 -0.00053 0.00038 -0.00015 0.59217 D62 1.50061 0.00029 -0.01569 -0.00600 -0.02169 1.47892 D63 -1.64053 0.00018 -0.01600 -0.00888 -0.02487 -1.66541 D64 -0.58905 -0.00009 -0.01538 -0.01047 -0.02585 -0.61490 D65 2.55299 -0.00020 -0.01568 -0.01335 -0.02904 2.52396 D66 -2.72351 0.00008 -0.01630 -0.00923 -0.02553 -2.74903 D67 0.41853 -0.00003 -0.01661 -0.01210 -0.02871 0.38982 D68 -1.02776 0.00001 -0.00075 -0.00060 -0.00135 -1.02911 D69 0.21400 -0.00006 -0.00078 -0.00003 -0.00080 0.21321 D70 1.63814 -0.00006 0.00018 -0.00126 -0.00108 1.63707 D71 2.87991 -0.00014 0.00016 -0.00070 -0.00052 2.87938 D72 1.02143 -0.00001 0.00075 0.00100 0.00175 1.02318 D73 -0.22395 0.00010 0.00013 0.00253 0.00265 -0.22130 D74 -1.64505 0.00007 -0.00015 0.00164 0.00148 -1.64356 D75 -2.89042 0.00017 -0.00078 0.00317 0.00238 -2.88804 D76 -3.09026 -0.00012 0.00139 -0.00149 -0.00010 -3.09036 D77 0.05090 -0.00002 0.00168 0.00126 0.00294 0.05385 D78 -1.01928 -0.00005 -0.00078 -0.00175 -0.00253 -1.02181 D79 0.22111 0.00001 -0.00054 -0.00156 -0.00210 0.21901 D80 1.63857 -0.00009 0.00019 -0.00155 -0.00136 1.63722 D81 2.87896 -0.00003 0.00043 -0.00135 -0.00093 2.87804 D82 1.00917 0.00001 0.00086 0.00142 0.00227 1.01145 D83 -0.23456 0.00007 0.00093 0.00123 0.00215 -0.23241 D84 -1.64682 0.00005 -0.00013 0.00116 0.00103 -1.64579 D85 -2.89055 0.00011 -0.00005 0.00097 0.00091 -2.88965 D86 -1.06011 -0.00003 -0.00020 -0.00100 -0.00119 -1.06131 D87 0.18196 -0.00012 0.00041 -0.00278 -0.00235 0.17960 D88 1.69086 -0.00008 -0.00018 -0.00266 -0.00284 1.68802 D89 2.93293 -0.00017 0.00043 -0.00444 -0.00400 2.92893 D90 1.07888 0.00003 -0.00008 -0.00071 -0.00079 1.07809 D91 -0.15794 -0.00006 -0.00055 -0.00132 -0.00187 -0.15981 D92 -1.67402 0.00010 -0.00007 0.00117 0.00110 -1.67292 D93 -2.91085 0.00000 -0.00053 0.00056 0.00003 -2.91082 D94 -1.63701 -0.00006 -0.00032 -0.00123 -0.00155 -1.63856 D95 1.09836 -0.00007 -0.00074 -0.00212 -0.00286 1.09551 D96 0.19546 0.00000 0.00004 -0.00061 -0.00057 0.19489 D97 2.93083 0.00000 -0.00037 -0.00150 -0.00187 2.92896 D98 1.65404 0.00005 0.00051 0.00237 0.00287 1.65691 D99 -1.04864 0.00005 0.00094 0.00072 0.00166 -1.04699 D100 -0.20085 -0.00001 0.00003 0.00122 0.00125 -0.19960 D101 -2.90353 -0.00001 0.00046 -0.00042 0.00003 -2.90350 D102 -1.67103 -0.00002 -0.00037 -0.00175 -0.00212 -1.67314 D103 1.03735 -0.00002 -0.00145 -0.00171 -0.00316 1.03419 D104 0.18499 0.00003 0.00054 0.00069 0.00124 0.18623 D105 2.89337 0.00003 -0.00054 0.00073 0.00020 2.89357 D106 1.63920 -0.00002 0.00040 0.00079 0.00119 1.64039 D107 -1.10173 -0.00004 0.00080 0.00180 0.00259 -1.09914 D108 -0.18812 -0.00007 -0.00047 -0.00126 -0.00173 -0.18985 D109 -2.92905 -0.00008 -0.00007 -0.00025 -0.00033 -2.92938 D110 -1.66775 0.00001 -0.00063 -0.00222 -0.00285 -1.67060 D111 0.90814 0.00006 -0.00017 -0.00110 -0.00127 0.90687 D112 0.30832 0.00005 -0.00062 -0.00101 -0.00162 0.30670 D113 2.88422 0.00010 -0.00016 0.00011 -0.00005 2.88417 D114 1.68660 -0.00001 0.00044 0.00075 0.00119 1.68779 D115 -0.89527 0.00002 0.00000 0.00096 0.00096 -0.89431 D116 -0.29591 -0.00004 0.00040 -0.00026 0.00014 -0.29576 D117 -2.87778 0.00000 -0.00004 -0.00004 -0.00009 -2.87786 D118 -0.49276 -0.00002 -0.00009 -0.00125 -0.00134 -0.49409 D119 2.29081 0.00000 -0.00024 -0.00014 -0.00039 2.29042 D120 -2.34171 -0.00007 0.00055 -0.00032 0.00023 -2.34147 D121 0.44186 -0.00006 0.00040 0.00078 0.00118 0.44304 D122 0.35274 0.00012 0.00106 -0.00024 0.00083 0.35357 D123 1.75995 0.00015 0.00102 0.00060 0.00163 1.76158 D124 0.49908 0.00003 -0.00006 0.00035 0.00029 0.49937 D125 -2.31803 0.00001 0.00024 0.00106 0.00131 -2.31672 D126 2.35267 0.00012 -0.00090 -0.00070 -0.00159 2.35108 D127 -0.46443 0.00010 -0.00059 0.00002 -0.00057 -0.46501 D128 -0.33113 -0.00019 0.00126 -0.00620 -0.00494 -0.33607 D129 -1.74161 -0.00018 0.00102 -0.00670 -0.00569 -1.74730 D130 -1.13691 0.00012 0.00056 0.00111 0.00167 -1.13525 D131 1.68333 0.00013 0.00023 0.00094 0.00117 1.68451 D132 1.12361 -0.00003 -0.00069 0.00223 0.00155 1.12516 D133 -1.67274 -0.00003 -0.00044 0.00068 0.00024 -1.67250 D134 -0.50327 0.00004 0.00029 0.00104 0.00134 -0.50193 D135 2.31446 -0.00001 0.00003 -0.00006 -0.00003 2.31443 D136 -2.35464 0.00011 0.00080 0.00144 0.00224 -2.35240 D137 0.46309 0.00005 0.00053 0.00033 0.00087 0.46396 D138 0.35388 -0.00014 -0.00055 0.00030 -0.00025 0.35363 D139 1.75891 -0.00004 -0.00051 0.00108 0.00056 1.75947 D140 0.50693 0.00002 -0.00043 -0.00016 -0.00059 0.50634 D141 -2.28490 0.00002 0.00031 0.00029 0.00059 -2.28430 D142 2.34946 0.00008 -0.00103 -0.00072 -0.00175 2.34771 D143 -0.44237 0.00007 -0.00029 -0.00028 -0.00057 -0.44293 D144 -0.34296 -0.00012 -0.00113 -0.00032 -0.00146 -0.34442 D145 -1.76149 -0.00016 -0.00110 -0.00095 -0.00206 -1.76354 D146 -0.45034 0.00001 -0.00021 0.00052 0.00031 -0.45003 D147 2.25462 0.00001 0.00021 0.00032 0.00054 2.25515 D148 -2.28210 -0.00010 0.00045 0.00079 0.00124 -2.28086 D149 0.42286 -0.00010 0.00088 0.00059 0.00146 0.42432 D150 0.35200 0.00020 -0.00153 0.00627 0.00474 0.35674 D151 1.78608 0.00018 -0.00131 0.00621 0.00492 1.79100 D152 0.43477 -0.00005 0.00050 0.00102 0.00152 0.43629 D153 -2.25491 -0.00002 -0.00017 -0.00017 -0.00034 -2.25525 D154 2.27153 -0.00009 -0.00011 0.00018 0.00006 2.27159 D155 -0.41815 -0.00006 -0.00078 -0.00101 -0.00180 -0.41995 D156 -0.38481 0.00017 0.00108 0.00114 0.00222 -0.38260 D157 -1.80525 0.00006 0.00077 -0.00026 0.00052 -1.80473 D158 -1.12318 0.00001 0.00121 -0.00113 0.00008 -1.12310 D159 1.67291 0.00001 0.00041 -0.00091 -0.00050 1.67241 D160 1.15045 0.00023 -0.00083 -0.00035 -0.00118 1.14927 D161 -1.67627 0.00025 -0.00048 0.00028 -0.00021 -1.67648 D162 -1.02431 -0.00026 0.00010 -0.00105 -0.00095 -1.02526 D163 1.63466 -0.00026 0.00056 0.00017 0.00073 1.63539 D164 1.01150 -0.00009 0.00001 -0.00044 -0.00044 1.01106 D165 -1.64586 -0.00012 -0.00052 -0.00131 -0.00183 -1.64769 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.193896 0.001800 NO RMS Displacement 0.026495 0.001200 NO Predicted change in Energy=-4.417513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.144026 0.384298 1.102787 2 16 0 0.891379 -0.440860 -1.655484 3 52 0 0.814578 0.030575 4.913548 4 6 0 -0.598162 0.500385 -2.384783 5 48 0 3.582288 -0.110806 5.799454 6 6 0 -1.051962 -0.142814 -3.670760 7 48 0 -0.576509 2.461050 5.691427 8 8 0 -1.921074 -1.196917 -3.428502 9 48 0 -0.701611 -2.430388 5.213158 10 8 0 -0.719958 0.195057 -4.815618 11 52 0 4.101216 0.247479 1.095114 12 52 0 -0.311346 2.961135 0.978891 13 1 0 -1.401521 0.494857 -1.645831 14 52 0 -0.463601 -2.219851 0.735547 15 1 0 -0.264376 1.521722 -2.576379 16 52 0 5.299689 2.187045 5.846705 17 1 0 -2.176318 -1.641162 -4.269000 18 52 0 5.180719 -2.473077 5.465429 19 48 0 4.625481 -2.159198 2.557685 20 48 0 4.749180 2.356681 2.927274 21 52 0 -3.393422 2.820808 5.245624 22 52 0 0.699862 5.029717 5.700223 23 52 0 0.452930 -5.045916 4.885946 24 52 0 -3.552451 -2.572995 4.809264 25 48 0 1.237039 4.535205 2.817478 26 48 0 -2.745691 2.389766 2.379654 27 48 0 -2.993840 -1.741185 2.024233 28 48 0 1.078093 -4.233344 2.103403 29 48 0 3.495575 4.392312 5.455494 30 48 0 3.280977 -4.501847 4.752956 31 52 0 4.052545 5.150801 2.628119 32 52 0 3.861484 -4.868543 1.844995 33 48 0 -4.319321 0.193274 4.557504 34 52 0 -4.780899 0.467733 1.616448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.890117 0.000000 3 Te 3.841295 6.586375 0.000000 4 C 3.900236 1.906974 7.448637 0.000000 5 Cd 5.314972 7.932593 2.909474 9.210399 0.000000 6 C 5.280811 2.815448 8.786602 1.507772 10.543351 7 Cd 5.322477 8.034481 2.906446 8.310828 4.890983 8 O 5.694529 3.409561 8.864554 2.391710 10.799157 9 Cd 5.312624 7.326260 2.906016 8.144252 4.906729 10 O 6.207880 3.603782 9.850813 2.452961 11.457863 11 Te 2.960363 4.282833 5.042764 5.853016 4.746416 12 Te 2.962017 4.467667 5.033628 4.177543 6.916287 13 H 3.747924 2.476499 6.939171 1.091543 8.979835 14 Te 3.082356 3.273807 4.914656 4.141769 6.816190 15 H 4.100439 2.456735 7.712760 1.091445 9.360371 16 Te 6.559283 9.089660 5.063336 10.265811 2.869115 17 H 6.631989 4.204992 9.800987 3.259919 11.699457 18 Te 6.594856 8.557789 5.063204 10.191308 2.871737 19 Cd 4.550453 5.886170 4.986800 7.667321 3.974069 20 Cd 4.496241 6.611395 4.983689 7.762594 3.962265 21 Te 6.609698 8.753473 5.059934 8.451092 7.586937 22 Te 6.550848 9.168987 5.061960 9.357727 5.894337 23 Te 6.654106 8.011809 5.089431 9.204876 5.914617 24 Te 6.673863 8.129366 5.085311 8.362284 7.612316 25 Cd 4.492087 6.699858 4.986349 6.834564 5.998149 26 Cd 4.558749 6.125607 4.966077 5.557113 7.615196 27 Cd 4.742223 5.506913 5.098168 5.495756 7.756023 28 Cd 4.725272 5.342942 5.113449 6.735120 6.076767 29 Cd 6.367104 8.983730 5.148417 9.663112 4.517068 30 Cd 6.462561 7.954238 5.162534 9.540302 4.524067 31 Te 5.788408 7.720680 6.474900 8.269501 6.161413 32 Te 5.960519 6.378029 6.534601 8.161180 6.192879 33 Cd 6.466817 8.133557 5.148801 7.882683 8.004394 34 Te 5.947735 6.611038 6.509327 5.788455 9.368839 6 7 8 9 10 6 C 0.000000 7 Cd 9.729168 0.000000 8 O 1.387508 9.917746 0.000000 9 Cd 9.180400 4.916356 8.814013 0.000000 10 O 1.238985 10.749572 2.303121 10.366757 0.000000 11 Te 7.030017 6.921496 7.669248 6.869964 7.627793 12 Te 5.639350 4.746409 6.269429 6.866574 6.433855 13 H 2.151547 7.640806 2.511962 7.489503 3.256065 14 Te 4.906709 6.817942 4.528788 4.488872 6.059120 15 H 2.142112 8.326848 3.295719 8.745698 2.642307 16 Te 11.677066 5.884632 12.231929 7.598531 12.405212 17 H 1.966497 10.890255 0.984347 9.628549 2.406548 18 Te 11.302495 7.585668 11.452775 5.887891 12.150591 19 Cd 8.665604 7.630710 8.922880 5.958438 9.406478 20 Cd 9.134265 6.001201 9.875031 7.606078 9.722987 21 Te 9.683357 2.874572 9.672145 5.901013 10.736414 22 Te 10.846165 2.868319 11.356668 7.606216 11.660735 23 Te 9.976088 7.619914 9.464709 2.877677 11.088905 24 Te 9.168916 5.914056 8.509745 2.882838 10.407857 25 Cd 8.319893 3.981289 9.046721 7.616898 8.996159 26 Cd 6.774230 3.959580 6.875970 5.953225 7.790525 27 Cd 6.225642 6.078699 5.583849 3.987299 7.463453 28 Cd 7.389894 7.773451 6.986906 4.011056 8.409315 29 Cd 11.159569 4.513015 11.811221 8.014008 11.869432 30 Cd 10.427585 8.015164 10.243054 4.512619 11.385341 31 Te 9.682677 6.168206 10.614156 9.314442 10.136341 32 Te 8.769152 9.392218 8.644570 6.173407 9.539047 33 Cd 8.859623 4.520755 8.453432 4.516781 10.040460 34 Te 6.498639 6.185116 6.033339 6.162469 7.611641 11 12 13 14 15 11 Te 0.000000 12 Te 5.181519 0.000000 13 H 6.152567 3.763001 0.000000 14 Te 5.201400 5.188932 3.730991 0.000000 15 H 5.844823 3.835892 1.792616 5.000791 0.000000 16 Te 5.270282 7.468503 10.193518 8.874693 10.116809 17 H 8.470426 7.224930 3.470433 5.321069 4.065012 18 Te 5.259886 8.934341 10.134324 7.368463 10.501341 19 Cd 2.864622 7.285785 7.812701 5.405795 7.988647 20 Cd 2.867996 5.456234 7.887382 7.274710 7.491535 21 Te 8.945298 5.265348 7.541212 7.371085 8.524218 22 Te 7.459627 5.252861 8.885115 8.863289 9.040903 23 Te 7.463272 8.942151 8.763747 5.104164 9.966679 24 Te 8.962622 7.470148 7.463676 5.124537 9.062333 25 Cd 5.436418 2.873255 6.573244 7.270309 6.358382 26 Cd 7.288318 2.866118 4.647796 5.399963 5.610053 27 Cd 7.426834 5.513649 4.583092 2.879573 6.265953 28 Cd 5.498518 7.413204 6.523889 2.881320 7.538128 29 Cd 6.046433 6.048214 9.465755 9.037349 9.321400 30 Cd 6.050512 9.101892 9.372156 5.947180 10.127787 31 Te 5.137610 5.153459 8.348131 8.848950 7.674166 32 Te 5.176241 8.914398 8.285598 5.191609 8.798111 33 Cd 9.104753 6.044120 6.861915 5.941137 8.312620 34 Te 8.900128 5.157561 4.697169 5.161217 6.252174 16 17 18 19 20 16 Te 0.000000 17 H 13.148131 0.000000 18 Te 4.677207 12.230175 0.000000 19 Cd 5.491998 9.650723 2.976875 0.000000 20 Cd 2.975721 10.757864 5.473118 4.532666 0.000000 21 Te 8.736883 10.579159 10.079157 9.814697 8.478923 22 Te 5.409312 12.335252 8.742146 8.773057 5.588501 23 Te 8.759558 10.115253 5.413621 5.582484 8.780240 24 Te 10.104190 9.229135 8.758355 8.492314 9.836701 25 Cd 5.585266 10.000834 8.466420 7.507601 4.134388 26 Cd 8.762972 7.795971 9.797817 8.663657 7.514924 27 Cd 9.941072 6.346899 8.899489 7.649402 8.806950 28 Cd 8.547256 7.610396 5.588676 4.134297 7.588418 29 Cd 2.875948 12.772586 7.069185 7.252328 3.479543 30 Cd 7.071970 10.925259 2.869241 3.480648 7.247630 31 Te 4.549561 11.510853 8.212588 7.332755 2.895151 32 Te 8.237927 9.178888 4.537199 2.903819 7.359565 33 Cd 9.907700 9.266326 9.908810 9.462710 9.464444 34 Te 11.066588 6.772723 11.076861 9.811559 9.803510 21 22 23 24 25 21 Te 0.000000 22 Te 4.673426 0.000000 23 Te 8.764082 10.111499 0.000000 24 Te 5.413762 8.756552 4.707897 0.000000 25 Cd 5.502383 2.973772 9.833172 8.799599 0.000000 26 Cd 2.969703 5.465103 8.473609 5.584162 4.544968 27 Cd 5.599001 8.544089 5.566944 2.959789 7.610693 28 Cd 8.923512 9.944067 2.965408 5.614301 8.799013 29 Cd 7.069084 2.877879 9.932886 9.930145 3.475706 30 Cd 9.920262 9.920190 2.882976 7.100660 9.465309 31 Te 8.229376 4.548952 11.046630 11.056689 2.888233 32 Te 11.105136 11.083059 4.571333 8.308000 9.811418 33 Cd 2.869623 7.063228 7.094460 2.881617 7.263139 34 Te 4.542353 8.217521 8.275440 4.577029 7.362226 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.153632 0.000000 28 Cd 7.652662 4.774700 0.000000 29 Cd 7.240468 9.565869 9.564658 0.000000 30 Cd 9.457675 7.378381 3.456143 8.924442 0.000000 31 Te 7.341734 9.875003 9.858238 2.979861 9.913821 32 Te 9.829734 7.537106 2.866621 9.946508 2.987924 33 Cd 3.470435 3.452028 7.399300 8.916889 8.935708 34 Te 2.901511 2.870399 7.527619 9.931798 9.976385 31 32 33 34 31 Te 0.000000 32 Te 10.051718 0.000000 33 Cd 9.919059 9.995262 0.000000 34 Te 10.049096 10.159669 2.989681 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.064011 -0.035079 2.282453 2 16 0 -1.048559 0.828626 4.858780 3 52 0 0.204904 -0.034028 -1.549418 4 6 0 -2.284345 -0.495368 5.455795 5 48 0 2.908535 0.934553 -2.015536 6 6 0 -3.136588 0.043865 6.576636 7 48 0 -0.212272 -2.824183 -2.248295 8 8 0 -4.228061 0.746998 6.087280 9 48 0 -1.911615 1.787957 -2.352940 10 8 0 -2.928660 -0.100623 7.789472 11 52 0 2.657510 1.043349 2.722989 12 52 0 -0.658643 -2.930341 2.475885 13 1 0 -2.904261 -0.791992 4.607747 14 52 0 -2.429714 1.932755 2.103581 15 1 0 -1.694277 -1.342282 5.810491 16 52 0 5.225636 -0.689420 -1.540591 17 1 0 -4.753712 1.135252 6.823411 18 52 0 3.620227 3.700238 -1.713284 19 48 0 2.674360 3.399112 1.093216 20 48 0 4.237962 -0.851984 1.261728 21 52 0 -2.815972 -4.041260 -2.196982 22 52 0 1.768433 -4.843330 -1.771740 23 52 0 -1.691180 4.650235 -2.153454 24 52 0 -4.693184 1.032362 -2.404952 25 48 0 1.601084 -4.031370 1.084137 26 48 0 -2.857528 -3.254833 0.666398 27 48 0 -4.417176 0.591636 0.508797 28 48 0 -1.358387 4.248895 0.765762 29 48 0 4.143224 -3.329356 -1.179761 30 48 0 1.095369 5.051101 -1.532165 31 52 0 4.387655 -3.698771 1.766992 32 52 0 1.003099 5.757647 1.369553 33 48 0 -4.609155 -1.813461 -1.960039 34 52 0 -5.485505 -2.045291 0.888901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0114042 0.0112852 0.0081341 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3264.3816096448 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12113 LenP2D= 29700. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.128658504 A.U. after 14 cycles Convg = 0.5277D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7531, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12113 LenP2D= 29700. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000202685 -0.000262637 -0.001371181 2 16 -0.000045993 0.000571526 0.000100587 3 52 -0.000014545 -0.000086974 0.001073665 4 6 0.000046144 -0.001001371 0.000569321 5 48 -0.000031175 0.000000554 -0.000008435 6 6 -0.000101825 0.000402852 -0.000318918 7 48 -0.000014775 0.000036353 0.000007979 8 8 -0.000047857 -0.000225831 -0.000014926 9 48 -0.000074626 -0.000060939 -0.000016740 10 8 0.000020041 -0.000240530 -0.000057291 11 52 -0.000234853 0.000021351 0.000180254 12 52 0.000105963 -0.000033548 0.000123319 13 1 0.000053524 0.000308788 -0.000139907 14 52 0.000335063 0.000211379 0.000111904 15 1 0.000140129 0.000264447 0.000048365 16 52 -0.000134475 -0.000207418 -0.000087263 17 1 -0.000144725 0.000012136 -0.000061667 18 52 -0.000107105 0.000240431 -0.000040195 19 48 0.000022200 -0.000115301 0.000167479 20 48 -0.000015186 0.000188969 0.000163058 21 52 0.000263544 0.000017570 -0.000048081 22 52 -0.000102901 -0.000219474 -0.000044564 23 52 0.000010010 0.000241425 0.000000085 24 52 0.000249838 0.000073023 -0.000073705 25 48 0.000114001 0.000068077 0.000168944 26 48 -0.000085624 0.000057142 0.000159830 27 48 -0.000064688 -0.000051959 0.000059870 28 48 -0.000102703 -0.000105812 0.000204938 29 48 0.000085442 0.000107484 -0.000456892 30 48 0.000002919 -0.000097134 -0.000171826 31 52 -0.000117005 -0.000194915 0.000132012 32 52 -0.000017415 0.000121097 -0.000162417 33 48 -0.000104760 -0.000078860 0.000047544 34 52 -0.000089269 0.000038099 -0.000245147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371181 RMS 0.000259541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000754106 RMS 0.000110623 Search for a local minimum. Step number 26 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 DE= -7.60D-05 DEPred=-4.42D-05 R= 1.72D+00 SS= 1.41D+00 RLast= 1.27D-01 DXNew= 5.0454D+00 3.7981D-01 Trust test= 1.72D+00 RLast= 1.27D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 ITU= 1 0 0 0 1 0 Eigenvalues --- 0.00078 0.00231 0.00598 0.00767 0.01007 Eigenvalues --- 0.01126 0.01272 0.01320 0.01447 0.01471 Eigenvalues --- 0.01517 0.01758 0.02128 0.02368 0.02458 Eigenvalues --- 0.02612 0.02732 0.02762 0.02865 0.03076 Eigenvalues --- 0.03389 0.03429 0.03575 0.04241 0.04834 Eigenvalues --- 0.05217 0.05618 0.05736 0.05898 0.06081 Eigenvalues --- 0.06140 0.06396 0.06460 0.06567 0.06621 Eigenvalues --- 0.06670 0.06715 0.06940 0.06988 0.07028 Eigenvalues --- 0.07112 0.07255 0.07320 0.07333 0.07442 Eigenvalues --- 0.07561 0.07600 0.07640 0.07750 0.07885 Eigenvalues --- 0.07896 0.08015 0.08135 0.08200 0.08251 Eigenvalues --- 0.08335 0.08363 0.08428 0.08488 0.08736 Eigenvalues --- 0.08998 0.09274 0.09597 0.10076 0.10314 Eigenvalues --- 0.10627 0.10941 0.11321 0.11730 0.11745 Eigenvalues --- 0.12228 0.12471 0.12511 0.12640 0.13115 Eigenvalues --- 0.14178 0.15214 0.15376 0.15638 0.15985 Eigenvalues --- 0.16204 0.16600 0.17647 0.18559 0.19220 Eigenvalues --- 0.21012 0.22349 0.25575 0.28102 0.29167 Eigenvalues --- 0.33110 0.37321 0.38538 0.44262 0.56193 Eigenvalues --- 0.88467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.21491514D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.64143 -1.02221 -0.58722 -0.17294 0.14094 Iteration 1 RMS(Cart)= 0.09623848 RMS(Int)= 0.00598943 Iteration 2 RMS(Cart)= 0.01754580 RMS(Int)= 0.00016145 Iteration 3 RMS(Cart)= 0.00029863 RMS(Int)= 0.00007063 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00007063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.46153 -0.00014 0.01768 0.00263 0.02031 5.48184 R2 7.25900 0.00075 0.07283 0.05559 0.12838 7.38737 R3 5.59428 -0.00026 -0.00169 -0.00647 -0.00814 5.58614 R4 5.59740 -0.00005 0.00495 0.00122 0.00631 5.60371 R5 5.82481 -0.00031 -0.01421 -0.01358 -0.02776 5.79705 R6 3.60366 -0.00022 0.00409 0.00024 0.00433 3.60799 R7 5.49811 -0.00024 -0.00592 -0.00641 -0.01228 5.48583 R8 5.49239 -0.00016 -0.00427 -0.00537 -0.00968 5.48270 R9 5.49157 -0.00014 -0.00441 -0.00474 -0.00911 5.48246 R10 2.84928 0.00049 -0.00108 0.00066 -0.00042 2.84886 R11 2.06272 -0.00014 -0.00103 -0.00026 -0.00129 2.06143 R12 2.06253 0.00028 -0.00083 0.00090 0.00007 2.06260 R13 5.42184 -0.00015 0.00232 -0.00138 0.00092 5.42277 R14 5.42680 -0.00015 0.00307 -0.00092 0.00217 5.42896 R15 2.62201 0.00027 -0.00152 -0.00048 -0.00200 2.62001 R16 2.34134 -0.00001 -0.00005 0.00010 0.00006 2.34140 R17 5.43215 -0.00014 0.00095 -0.00145 -0.00055 5.43161 R18 5.42034 -0.00015 0.00255 -0.00129 0.00125 5.42158 R19 1.86015 0.00008 -0.00107 -0.00028 -0.00135 1.85879 R20 5.43802 -0.00012 0.00293 -0.00107 0.00185 5.43987 R21 5.44777 -0.00014 0.00012 -0.00171 -0.00158 5.44619 R22 5.41335 0.00000 0.00004 0.00033 0.00037 5.41372 R23 5.41973 -0.00001 0.00003 -0.00021 -0.00016 5.41957 R24 5.42966 0.00000 -0.00121 -0.00143 -0.00264 5.42702 R25 5.41618 0.00007 -0.00208 0.00081 -0.00126 5.41492 R26 5.44161 0.00007 -0.00332 -0.00042 -0.00375 5.43785 R27 5.44491 -0.00004 0.00144 -0.00128 0.00018 5.44509 R28 5.62330 -0.00024 0.00317 -0.00502 -0.00185 5.62145 R29 5.43475 0.00007 -0.00484 -0.00113 -0.00597 5.42879 R30 5.62548 -0.00010 0.00098 -0.00334 -0.00234 5.62313 R31 5.42208 0.00008 -0.00413 -0.00093 -0.00508 5.41700 R32 5.48742 -0.00007 0.00191 0.00092 0.00282 5.49024 R33 5.47104 -0.00017 0.00239 -0.00108 0.00126 5.47230 R34 5.61193 0.00000 0.00714 -0.00198 0.00515 5.61707 R35 5.42280 0.00007 -0.00233 0.00015 -0.00219 5.42061 R36 5.61961 -0.00023 0.00261 -0.00447 -0.00186 5.61776 R37 5.43840 0.00007 -0.00507 -0.00103 -0.00609 5.43232 R38 5.60381 -0.00011 0.00415 -0.00099 0.00320 5.60701 R39 5.44803 0.00002 -0.00632 -0.00276 -0.00910 5.43893 R40 5.59319 0.00004 0.01248 0.00082 0.01327 5.60646 R41 5.44547 -0.00001 -0.00659 -0.00312 -0.00971 5.43576 R42 5.45797 -0.00015 0.00199 -0.00140 0.00056 5.45853 R43 5.48306 0.00007 0.00267 0.00121 0.00386 5.48692 R44 5.42427 0.00010 0.00510 0.00264 0.00770 5.43197 R45 5.41713 -0.00002 0.00243 0.00150 0.00391 5.42104 A1 2.72139 -0.00010 -0.00477 -0.00202 -0.00717 2.71422 A2 1.64251 0.00012 0.01738 0.01179 0.02939 1.67190 A3 1.73707 0.00011 0.00141 0.00135 0.00228 1.73935 A4 1.15872 -0.00006 -0.00292 0.00103 -0.00173 1.15699 A5 1.65488 -0.00007 -0.00534 -0.00470 -0.00998 1.64490 A6 1.65035 -0.00006 -0.00872 -0.00640 -0.01513 1.63521 A7 1.56646 -0.00003 -0.00351 -0.00407 -0.00760 1.55886 A8 2.13048 -0.00004 0.00284 0.00142 0.00395 2.13442 A9 2.07333 0.00002 0.00083 0.00034 0.00104 2.07436 A10 2.06433 0.00004 -0.00029 0.00106 0.00049 2.06482 A11 1.86748 0.00033 0.00104 0.00711 0.00815 1.87563 A12 1.79770 -0.00003 -0.00407 -0.00346 -0.00759 1.79011 A13 1.80242 -0.00003 -0.00262 -0.00263 -0.00522 1.79719 A14 1.79775 -0.00005 -0.00289 -0.00298 -0.00589 1.79186 A15 1.99813 0.00001 0.00275 0.00243 0.00515 2.00327 A16 2.00841 0.00004 0.00295 0.00289 0.00580 2.01421 A17 2.01624 0.00004 0.00128 0.00131 0.00256 2.01879 A18 1.92913 0.00043 0.00360 0.00572 0.00929 1.93842 A19 1.88965 0.00011 0.00245 0.00585 0.00824 1.89789 A20 1.86516 -0.00035 -0.00927 -0.00643 -0.01568 1.84948 A21 1.93234 -0.00012 0.00077 0.00036 0.00106 1.93341 A22 1.91932 0.00004 0.00127 -0.00213 -0.00085 1.91847 A23 1.92693 -0.00011 0.00090 -0.00344 -0.00253 1.92440 A24 2.13591 0.00000 0.00086 0.00035 0.00126 2.13718 A25 2.13417 0.00001 0.00111 0.00070 0.00185 2.13602 A26 1.90450 -0.00005 -0.00137 -0.00088 -0.00231 1.90219 A27 1.94303 0.00002 0.00468 -0.00093 0.00373 1.94676 A28 2.20325 0.00021 -0.00336 0.00053 -0.00285 2.20040 A29 2.13691 -0.00023 -0.00131 0.00039 -0.00095 2.13596 A30 2.13196 0.00002 0.00081 0.00037 0.00119 2.13315 A31 2.13733 0.00000 0.00036 -0.00003 0.00034 2.13767 A32 1.90124 -0.00005 0.00038 0.00050 0.00087 1.90211 A33 1.93500 0.00008 0.00336 0.00005 0.00341 1.93840 A34 2.15155 -0.00002 -0.00099 -0.00104 -0.00201 2.14955 A35 2.14528 -0.00003 0.00094 0.00041 0.00137 2.14665 A36 1.91331 0.00003 -0.00149 0.00012 -0.00144 1.91187 A37 1.79294 0.00004 0.00366 0.00274 0.00643 1.79937 A38 1.76200 0.00006 0.00179 0.00236 0.00418 1.76619 A39 1.82384 -0.00003 -0.00387 -0.00180 -0.00571 1.81813 A40 1.75691 0.00004 0.00469 0.00395 0.00871 1.76563 A41 1.79615 0.00004 0.00599 0.00430 0.01035 1.80651 A42 1.82780 -0.00003 -0.00170 -0.00118 -0.00295 1.82485 A43 1.83851 0.00002 0.00199 0.00248 0.00452 1.84303 A44 1.82840 0.00006 0.00229 0.00383 0.00617 1.83457 A45 1.95396 -0.00001 -0.00483 -0.00250 -0.00740 1.94656 A46 1.48947 0.00009 -0.00003 0.00111 0.00106 1.49053 A47 1.80944 0.00011 -0.00379 0.00034 -0.00345 1.80599 A48 1.27320 -0.00011 -0.00008 -0.00134 -0.00133 1.27188 A49 1.49378 0.00005 0.00058 0.00122 0.00184 1.49562 A50 1.81521 0.00005 -0.00476 0.00006 -0.00467 1.81053 A51 1.27501 -0.00003 -0.00100 0.00177 0.00083 1.27584 A52 2.24136 0.00000 0.00344 0.00090 0.00432 2.24567 A53 2.22738 -0.00010 -0.00116 -0.00205 -0.00321 2.22417 A54 1.76239 0.00010 -0.00281 0.00156 -0.00123 1.76116 A55 2.24800 -0.00003 0.00310 0.00147 0.00462 2.25262 A56 2.20110 0.00007 0.00012 0.00007 0.00020 2.20130 A57 1.77308 -0.00004 -0.00256 -0.00114 -0.00376 1.76932 A58 1.48847 0.00007 0.00049 0.00178 0.00222 1.49068 A59 1.81190 0.00002 -0.00207 0.00158 -0.00052 1.81138 A60 1.27245 -0.00002 0.00085 0.00111 0.00192 1.27437 A61 1.49923 0.00008 0.00006 0.00111 0.00115 1.50037 A62 1.80665 0.00011 -0.00318 0.00087 -0.00229 1.80437 A63 1.27161 -0.00010 -0.00079 -0.00162 -0.00239 1.26922 A64 1.51299 0.00004 0.00012 0.00009 0.00023 1.51321 A65 1.80008 0.00007 -0.00303 0.00182 -0.00115 1.79893 A66 1.26422 -0.00002 -0.00102 0.00165 0.00069 1.26491 A67 1.50203 0.00010 0.00207 0.00263 0.00469 1.50672 A68 1.80074 0.00006 -0.00259 0.00118 -0.00147 1.79927 A69 1.26425 0.00001 0.00200 0.00196 0.00396 1.26821 A70 2.23200 0.00000 0.00224 0.00145 0.00371 2.23570 A71 2.21447 0.00006 -0.00213 -0.00176 -0.00391 2.21056 A72 1.77644 -0.00006 -0.00115 -0.00045 -0.00160 1.77484 A73 2.24975 -0.00004 0.00106 -0.00008 0.00103 2.25078 A74 2.21338 -0.00012 -0.00195 -0.00136 -0.00328 2.21010 A75 1.76910 0.00015 0.00027 0.00082 0.00103 1.77013 A76 2.14150 -0.00007 0.00188 -0.00037 0.00155 2.14305 A77 2.22862 -0.00004 0.00351 0.00254 0.00604 2.23466 A78 1.80539 0.00011 -0.00310 -0.00155 -0.00471 1.80068 A79 2.12250 0.00004 0.00642 0.00397 0.01040 2.13290 A80 2.25439 -0.00014 -0.00084 -0.00393 -0.00477 2.24961 A81 1.80140 0.00009 -0.00434 0.00080 -0.00355 1.79785 A82 2.44599 -0.00026 0.00573 -0.00188 0.00380 2.44979 A83 2.45195 -0.00014 0.00659 -0.00007 0.00651 2.45846 A84 1.59288 -0.00004 0.00223 0.00117 0.00338 1.59626 A85 1.59739 0.00001 0.00030 -0.00133 -0.00106 1.59633 A86 2.45304 -0.00008 0.00532 -0.00113 0.00415 2.45719 A87 1.60651 -0.00005 -0.00265 -0.00158 -0.00423 1.60228 D1 1.80606 -0.00007 -0.02734 -0.02704 -0.05427 1.75179 D2 -2.53034 -0.00005 -0.00350 -0.01262 -0.01624 -2.54657 D3 -0.37504 -0.00004 0.00393 -0.00795 -0.00396 -0.37900 D4 1.66353 -0.00004 0.00314 -0.00738 -0.00429 1.65924 D5 1.96999 0.00002 0.02845 0.01759 0.04587 2.01586 D6 -2.22862 0.00001 0.02882 0.01783 0.04648 -2.18215 D7 -0.12404 0.00002 0.02799 0.01698 0.04481 -0.07923 D8 0.02566 -0.00002 0.00012 -0.00010 0.00002 0.02569 D9 2.11023 -0.00004 0.00048 0.00014 0.00063 2.11086 D10 -2.06837 -0.00003 -0.00035 -0.00071 -0.00104 -2.06941 D11 -2.11701 0.00003 -0.00059 0.00013 -0.00048 -2.11748 D12 -0.03244 0.00002 -0.00023 0.00036 0.00013 -0.03231 D13 2.07215 0.00002 -0.00106 -0.00049 -0.00154 2.07061 D14 2.10053 -0.00001 0.00038 -0.00033 0.00007 2.10059 D15 -2.09809 -0.00002 0.00074 -0.00009 0.00067 -2.09742 D16 0.00649 -0.00002 -0.00009 -0.00094 -0.00099 0.00550 D17 -1.82813 0.00010 -0.00094 -0.00059 -0.00160 -1.82974 D18 2.57417 0.00009 0.00161 -0.00014 0.00141 2.57557 D19 0.92280 0.00001 -0.00137 0.00006 -0.00129 0.92151 D20 -0.95808 0.00001 0.00118 0.00051 0.00172 -0.95636 D21 2.64104 -0.00010 -0.01472 -0.01036 -0.02514 2.61590 D22 0.76016 -0.00011 -0.01217 -0.00992 -0.02213 0.73803 D23 -0.68937 0.00009 0.00552 0.00728 0.01284 -0.67652 D24 -2.57025 0.00009 0.00807 0.00773 0.01586 -2.55440 D25 -2.51243 -0.00011 -0.01094 -0.00632 -0.01728 -2.52971 D26 1.88631 -0.00010 -0.01218 -0.00743 -0.01973 1.86658 D27 0.97115 -0.00003 0.00042 -0.00014 0.00033 0.97148 D28 -0.91329 -0.00002 -0.00083 -0.00125 -0.00212 -0.91541 D29 -0.74957 0.00009 0.01192 0.00935 0.02137 -0.72821 D30 -2.63402 0.00011 0.01067 0.00824 0.01892 -2.61510 D31 2.57990 -0.00010 -0.00834 -0.00814 -0.01647 2.56343 D32 0.69546 -0.00008 -0.00959 -0.00925 -0.01891 0.67654 D33 -2.17734 0.00005 0.01120 0.00955 0.02108 -2.15625 D34 2.04217 0.00003 0.01473 0.00954 0.02460 2.06678 D35 1.02224 0.00005 -0.00039 0.00187 0.00142 1.02366 D36 -1.04144 0.00003 0.00314 0.00185 0.00494 -1.03650 D37 2.68663 -0.00004 -0.00838 -0.00572 -0.01413 2.67249 D38 0.62295 -0.00006 -0.00486 -0.00574 -0.01062 0.61234 D39 -0.63657 0.00013 0.01144 0.01129 0.02270 -0.61387 D40 -2.70025 0.00011 0.01497 0.01128 0.02622 -2.67403 D41 -2.85708 0.00013 0.11821 0.10069 0.21884 -2.63823 D42 -0.73780 0.00032 0.12294 0.10840 0.23139 -0.50640 D43 1.33793 0.00006 0.12025 0.10393 0.22418 1.56211 D44 1.28851 -0.00005 0.00075 0.00018 0.00093 1.28943 D45 -1.31615 0.00004 -0.00034 0.00004 -0.00027 -1.31642 D46 -0.65486 0.00000 0.00503 0.00425 0.00931 -0.64555 D47 3.02367 0.00009 0.00393 0.00411 0.00812 3.03178 D48 -3.05243 -0.00011 -0.00383 -0.00416 -0.00808 -3.06051 D49 0.62610 -0.00002 -0.00492 -0.00430 -0.00927 0.61683 D50 1.32126 -0.00003 0.00203 0.00077 0.00280 1.32406 D51 -1.27321 0.00004 -0.00166 -0.00128 -0.00290 -1.27612 D52 -3.02138 -0.00008 -0.00311 -0.00380 -0.00700 -3.02838 D53 0.66733 -0.00001 -0.00681 -0.00584 -0.01270 0.65463 D54 -0.62724 0.00003 0.00651 0.00535 0.01186 -0.61538 D55 3.06147 0.00011 0.00281 0.00330 0.00616 3.06763 D56 1.33921 0.00000 -0.00098 0.00136 0.00031 1.33952 D57 -1.35907 0.00004 0.00382 0.00282 0.00660 -1.35247 D58 -0.60301 0.00004 0.00429 0.00599 0.01032 -0.59269 D59 2.98190 0.00009 0.00909 0.00744 0.01661 2.99850 D60 -2.99274 -0.00006 -0.00529 -0.00301 -0.00837 -3.00110 D61 0.59217 -0.00001 -0.00049 -0.00156 -0.00208 0.59009 D62 1.47892 0.00022 -0.08551 0.02940 -0.05609 1.42283 D63 -1.66541 0.00023 -0.09150 0.02577 -0.06571 -1.73111 D64 -0.61490 -0.00013 -0.09142 0.01811 -0.07332 -0.68822 D65 2.52396 -0.00011 -0.09741 0.01449 -0.08294 2.44102 D66 -2.74903 0.00007 -0.09392 0.02366 -0.07027 -2.81930 D67 0.38982 0.00008 -0.09991 0.02003 -0.07988 0.30994 D68 -1.02911 0.00003 -0.00361 -0.00245 -0.00609 -1.03520 D69 0.21321 -0.00008 -0.00306 -0.00360 -0.00659 0.20661 D70 1.63707 -0.00003 -0.00207 -0.00194 -0.00405 1.63302 D71 2.87938 -0.00014 -0.00152 -0.00309 -0.00455 2.87483 D72 1.02318 0.00001 0.00433 0.00234 0.00665 1.02983 D73 -0.22130 0.00004 0.00441 0.00015 0.00449 -0.21681 D74 -1.64356 0.00008 0.00287 0.00195 0.00480 -1.63876 D75 -2.88804 0.00011 0.00295 -0.00024 0.00264 -2.88540 D76 -3.09036 -0.00010 0.00373 -0.01180 -0.00808 -3.09844 D77 0.05385 -0.00012 0.00946 -0.00834 0.00113 0.05497 D78 -1.02181 -0.00002 -0.00559 -0.00421 -0.00975 -1.03156 D79 0.21901 -0.00003 -0.00419 -0.00281 -0.00701 0.21200 D80 1.63722 -0.00008 -0.00236 -0.00255 -0.00489 1.63233 D81 2.87804 -0.00008 -0.00096 -0.00115 -0.00215 2.87588 D82 1.01145 0.00000 0.00545 0.00443 0.00981 1.02126 D83 -0.23241 0.00009 0.00575 0.00594 0.01162 -0.22079 D84 -1.64579 0.00005 0.00206 0.00263 0.00466 -1.64114 D85 -2.88965 0.00014 0.00236 0.00415 0.00646 -2.88319 D86 -1.06131 -0.00005 -0.00207 -0.00374 -0.00579 -1.06709 D87 0.17960 -0.00007 -0.00267 -0.00226 -0.00485 0.17476 D88 1.68802 -0.00010 -0.00579 -0.00491 -0.01068 1.67734 D89 2.92893 -0.00012 -0.00638 -0.00344 -0.00974 2.91919 D90 1.07809 0.00001 -0.00210 -0.00039 -0.00248 1.07561 D91 -0.15981 -0.00002 -0.00514 -0.00296 -0.00807 -0.16788 D92 -1.67292 0.00006 0.00211 0.00117 0.00331 -1.66961 D93 -2.91082 0.00003 -0.00093 -0.00140 -0.00229 -2.91311 D94 -1.63856 -0.00004 -0.00339 -0.00463 -0.00798 -1.64654 D95 1.09551 -0.00002 -0.00602 -0.00277 -0.00873 1.08678 D96 0.19489 0.00003 -0.00140 -0.00174 -0.00312 0.19177 D97 2.92896 0.00005 -0.00404 0.00012 -0.00387 2.92508 D98 1.65691 0.00005 0.00624 0.00495 0.01114 1.66806 D99 -1.04699 0.00004 0.00460 0.00381 0.00834 -1.03865 D100 -0.19960 -0.00001 0.00279 0.00175 0.00451 -0.19509 D101 -2.90350 -0.00001 0.00116 0.00061 0.00170 -2.90180 D102 -1.67314 -0.00003 -0.00472 -0.00292 -0.00763 -1.68078 D103 1.03419 -0.00002 -0.00861 -0.00567 -0.01422 1.01998 D104 0.18623 0.00002 0.00280 0.00266 0.00552 0.19175 D105 2.89357 0.00003 -0.00109 -0.00009 -0.00107 2.89250 D106 1.64039 0.00000 0.00324 0.00242 0.00567 1.64606 D107 -1.09914 -0.00002 0.00549 0.00464 0.01008 -1.08906 D108 -0.18985 -0.00005 -0.00332 -0.00290 -0.00628 -0.19613 D109 -2.92938 -0.00007 -0.00108 -0.00068 -0.00187 -2.93125 D110 -1.67060 -0.00004 -0.00650 -0.00554 -0.01202 -1.68261 D111 0.90687 0.00000 -0.00188 -0.00455 -0.00635 0.90052 D112 0.30670 0.00004 -0.00497 -0.00083 -0.00576 0.30093 D113 2.88417 0.00008 -0.00035 0.00016 -0.00010 2.88407 D114 1.68779 -0.00001 0.00320 0.00198 0.00518 1.69297 D115 -0.89431 -0.00003 0.00119 -0.00057 0.00061 -0.89370 D116 -0.29576 -0.00006 0.00183 -0.00190 -0.00008 -0.29584 D117 -2.87786 -0.00007 -0.00018 -0.00444 -0.00465 -2.88252 D118 -0.49409 -0.00003 -0.00288 -0.00152 -0.00443 -0.49852 D119 2.29042 0.00000 -0.00132 -0.00050 -0.00185 2.28857 D120 -2.34147 -0.00013 0.00111 -0.00173 -0.00063 -2.34211 D121 0.44304 -0.00010 0.00267 -0.00072 0.00194 0.44499 D122 0.35357 0.00012 0.00503 0.00407 0.00911 0.36268 D123 1.76158 0.00015 0.00628 0.00475 0.01108 1.77266 D124 0.49937 0.00000 0.00068 0.00138 0.00208 0.50145 D125 -2.31672 0.00002 0.00284 0.00056 0.00342 -2.31330 D126 2.35108 0.00004 -0.00440 0.00074 -0.00362 2.34746 D127 -0.46501 0.00006 -0.00224 -0.00008 -0.00228 -0.46729 D128 -0.33607 -0.00001 -0.00556 0.00650 0.00093 -0.33513 D129 -1.74730 -0.00004 -0.00752 0.00467 -0.00293 -1.75023 D130 -1.13525 -0.00011 0.00325 -0.00292 0.00033 -1.13492 D131 1.68451 -0.00010 0.00230 -0.00134 0.00097 1.68548 D132 1.12516 -0.00008 0.00183 0.00099 0.00284 1.12801 D133 -1.67250 -0.00008 -0.00049 -0.00039 -0.00090 -1.67340 D134 -0.50193 0.00002 0.00242 0.00214 0.00461 -0.49731 D135 2.31443 -0.00001 0.00018 -0.00001 0.00021 2.31464 D136 -2.35240 0.00002 0.00493 0.00128 0.00625 -2.34614 D137 0.46396 0.00000 0.00270 -0.00088 0.00185 0.46581 D138 0.35363 -0.00008 -0.00238 -0.00545 -0.00784 0.34580 D139 1.75947 -0.00001 -0.00085 -0.00373 -0.00467 1.75480 D140 0.50634 0.00002 -0.00166 -0.00162 -0.00333 0.50301 D141 -2.28430 0.00000 0.00187 0.00100 0.00283 -2.28148 D142 2.34771 0.00012 -0.00493 -0.00082 -0.00577 2.34194 D143 -0.44293 0.00010 -0.00139 0.00180 0.00039 -0.44254 D144 -0.34442 -0.00013 -0.00626 -0.00517 -0.01146 -0.35588 D145 -1.76354 -0.00015 -0.00719 -0.00561 -0.01282 -1.77636 D146 -0.45003 0.00005 -0.00030 0.00207 0.00175 -0.44828 D147 2.25515 -0.00001 0.00135 0.00238 0.00375 2.25890 D148 -2.28086 -0.00001 0.00280 0.00041 0.00314 -2.27772 D149 0.42432 -0.00007 0.00444 0.00072 0.00514 0.42946 D150 0.35674 0.00002 0.00461 -0.00555 -0.00092 0.35582 D151 1.79100 0.00004 0.00550 -0.00563 -0.00008 1.79092 D152 0.43629 -0.00003 0.00423 0.00121 0.00546 0.44175 D153 -2.25525 -0.00003 -0.00100 -0.00068 -0.00163 -2.25689 D154 2.27159 0.00000 0.00044 0.00124 0.00168 2.27328 D155 -0.41995 0.00000 -0.00479 -0.00065 -0.00541 -0.42536 D156 -0.38260 0.00010 0.00699 0.00835 0.01532 -0.36727 D157 -1.80473 0.00002 0.00325 0.00535 0.00860 -1.79614 D158 -1.12310 0.00006 0.00227 0.00117 0.00347 -1.11963 D159 1.67241 0.00006 -0.00005 -0.00053 -0.00047 1.67194 D160 1.14927 0.00012 -0.00285 -0.00177 -0.00466 1.14461 D161 -1.67648 0.00013 -0.00138 0.00001 -0.00148 -1.67796 D162 -1.02526 -0.00014 -0.00246 -0.00021 -0.00273 -1.02799 D163 1.63539 -0.00015 0.00238 0.00068 0.00303 1.63843 D164 1.01106 0.00013 0.00017 0.00399 0.00414 1.01520 D165 -1.64769 0.00011 -0.00412 0.00068 -0.00347 -1.65116 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.884519 0.001800 NO RMS Displacement 0.109768 0.001200 NO Predicted change in Energy=-1.705664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.213383 0.415248 1.050409 2 16 0 0.955973 -0.379872 -1.727456 3 52 0 0.803249 0.016867 4.917599 4 6 0 -0.541801 0.554623 -2.454565 5 48 0 3.554325 -0.129373 5.832735 6 6 0 -1.184998 -0.234449 -3.566488 7 48 0 -0.603520 2.438275 5.676183 8 8 0 -2.039496 -1.207724 -3.071700 9 48 0 -0.716908 -2.443601 5.145968 10 8 0 -1.010767 -0.059398 -4.780637 11 52 0 4.165190 0.277106 1.127996 12 52 0 -0.250357 2.992838 0.967749 13 1 0 -1.256715 0.748030 -1.653647 14 52 0 -0.379832 -2.175726 0.651544 15 1 0 -0.148322 1.494803 -2.845169 16 52 0 5.270034 2.168918 5.926687 17 1 0 -2.424908 -1.743641 -3.800933 18 52 0 5.164527 -2.484777 5.496902 19 48 0 4.663912 -2.139123 2.584119 20 48 0 4.771199 2.363103 3.000505 21 52 0 -3.411236 2.799291 5.178290 22 52 0 0.672065 5.007450 5.733298 23 52 0 0.450173 -5.052898 4.805142 24 52 0 -3.554392 -2.585955 4.661868 25 48 0 1.255561 4.548153 2.854748 26 48 0 -2.710371 2.408957 2.316166 27 48 0 -2.933225 -1.713159 1.895218 28 48 0 1.122302 -4.203079 2.042941 29 48 0 3.466515 4.367750 5.520013 30 48 0 3.273500 -4.498612 4.731658 31 52 0 4.075423 5.160476 2.724170 32 52 0 3.910852 -4.842234 1.831182 33 48 0 -4.317564 0.178832 4.443544 34 52 0 -4.728772 0.493900 1.485960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.900864 0.000000 3 Te 3.909229 6.658639 0.000000 4 C 3.922365 1.909265 7.513132 0.000000 5 Cd 5.352313 7.998166 2.902978 9.269598 0.000000 6 C 5.243098 2.826118 8.717569 1.507550 10.526994 7 Cd 5.365776 8.073898 2.901321 8.346318 4.889274 8 O 5.496094 3.386025 8.567948 2.393703 10.570839 9 Cd 5.354684 7.368952 2.901195 8.172400 4.906194 10 O 6.258853 3.645914 9.866725 2.451032 11.553728 11 Te 2.956056 4.345607 5.072619 5.921784 4.761612 12 Te 2.965356 4.482692 5.056461 4.212134 6.920397 13 H 3.677506 2.484673 6.925268 1.090862 8.942140 14 Te 3.067666 3.266359 4.940281 4.138713 6.819816 15 H 4.265584 2.446049 7.959293 1.091483 9.573586 16 Te 6.581022 9.148407 5.059817 10.326120 2.869604 17 H 6.436885 4.193987 9.462198 3.262026 11.452714 18 Te 6.617627 8.621711 5.061083 10.248218 2.872884 19 Cd 4.558862 5.952600 4.999814 7.729427 3.977912 20 Cd 4.500563 6.665844 4.992464 7.826644 3.964183 21 Te 6.641548 8.767492 5.056850 8.457699 7.584485 22 Te 6.581093 9.206882 5.058507 9.399055 5.891033 23 Te 6.676910 8.047847 5.083289 9.226682 5.910398 24 Te 6.691901 8.126109 5.082235 8.341616 7.611806 25 Cd 4.509802 6.735857 4.999250 6.882413 6.002664 26 Cd 4.579614 6.129479 4.983480 5.558878 7.619436 27 Cd 4.736895 5.479715 5.107741 5.457322 7.752466 28 Cd 4.724655 5.372194 5.115994 6.755185 6.072261 29 Cd 6.377792 9.020451 5.136737 9.705691 4.508838 30 Cd 6.476241 8.003443 5.150365 9.577761 4.514585 31 Te 5.788776 7.761662 6.478809 8.327781 6.157696 32 Te 5.960458 6.427121 6.541715 8.204865 6.192786 33 Cd 6.493122 8.136558 5.145259 7.872834 7.999468 34 Te 5.958616 6.588311 6.527401 5.749970 9.375107 6 7 8 9 10 6 C 0.000000 7 Cd 9.638907 0.000000 8 O 1.386451 9.585447 0.000000 9 Cd 9.000352 4.911894 8.414671 0.000000 10 O 1.239015 10.758685 2.301608 10.213141 0.000000 11 Te 7.136132 6.935218 7.638082 6.883402 7.862297 12 Te 5.643424 4.754115 6.096137 6.872412 6.552733 13 H 2.151596 7.550497 2.539409 7.530782 3.238903 14 Te 4.712604 6.825396 4.189756 4.515000 5.863916 15 H 2.141334 8.585498 3.306283 8.927070 2.627811 16 Te 11.728767 5.885061 12.074846 7.597917 12.611924 17 H 1.967232 10.517680 0.983631 9.135329 2.407548 18 Te 11.292718 7.585443 11.267198 5.892040 12.232928 19 Cd 8.698706 7.632776 8.819947 5.967328 9.527164 20 Cd 9.238450 6.004374 9.798370 7.604389 9.992288 21 Te 9.520023 2.874282 9.273628 5.894775 10.635533 22 Te 10.835691 2.868979 11.113457 7.602129 11.791848 23 Te 9.796705 7.614897 9.111995 2.878658 10.906720 24 Te 8.879721 5.914336 8.000157 2.882001 10.100219 25 Cd 8.370297 3.983499 8.894398 7.617411 9.201352 26 Cd 6.627214 3.966030 6.523768 5.960620 7.703638 27 Cd 5.922256 6.079278 5.071932 4.001622 7.141275 28 Cd 7.248403 7.764438 6.717788 4.013381 8.263250 29 Cd 11.197379 4.506933 11.628397 8.002215 12.072658 30 Cd 10.340237 8.002738 9.997513 4.507558 11.337783 31 Te 9.815784 6.165815 10.561170 9.308788 10.461288 32 Te 8.736945 9.389856 8.523764 6.177168 9.529638 33 Cd 8.610713 4.518695 7.974398 4.509466 9.801896 34 Te 6.214182 6.193243 5.558777 6.174109 7.307526 11 12 13 14 15 11 Te 0.000000 12 Te 5.186322 0.000000 13 H 6.111986 3.594946 0.000000 14 Te 5.186580 5.179845 3.825073 0.000000 15 H 5.989592 4.097909 1.790510 5.074778 0.000000 16 Te 5.275136 7.466232 10.103408 8.867020 10.332399 17 H 8.473910 7.064222 3.490549 4.918697 4.072327 18 Te 5.264410 8.935237 10.139712 7.369731 10.660843 19 Cd 2.864817 7.286954 7.832505 5.401438 8.114196 20 Cd 2.867912 5.453869 7.784944 7.256149 7.689443 21 Te 8.953688 5.268516 7.451510 7.377780 8.759234 22 Te 7.469062 5.255471 8.742414 8.861643 9.306009 23 Te 7.465366 8.941487 8.847610 5.120489 10.087509 24 Te 8.959761 7.462311 7.502034 5.131163 9.198342 25 Cd 5.448803 2.871857 6.409220 7.262174 6.616864 26 Cd 7.295881 2.865451 4.542159 5.405710 5.834307 27 Cd 7.411969 5.495851 4.632773 2.877588 6.365373 28 Cd 5.492573 7.404151 6.621025 2.881415 7.614064 29 Cd 6.042460 6.035613 9.320551 9.017397 9.554953 30 Cd 6.048882 9.094305 9.424555 5.948947 10.248814 31 Te 5.138398 5.147431 8.189424 8.829775 7.892700 32 Te 5.173664 8.913446 8.372505 5.187656 8.860202 33 Cd 9.108218 6.044993 6.846059 5.952222 8.499393 34 Te 8.903803 5.154554 4.687952 5.170729 6.382868 16 17 18 19 20 16 Te 0.000000 17 H 13.005646 0.000000 18 Te 4.674690 12.024914 0.000000 19 Cd 5.486288 9.548647 2.975635 0.000000 20 Cd 2.974741 10.719555 5.467051 4.522712 0.000000 21 Te 8.736242 10.111257 10.078026 9.814564 8.478517 22 Te 5.407031 12.085943 8.739083 8.770728 5.591389 23 Te 8.754630 9.658251 5.412846 5.583782 8.770692 24 Te 10.103419 8.579291 8.759399 8.488653 9.826941 25 Cd 5.586910 9.870695 8.468949 7.510643 4.141907 26 Cd 8.762440 7.398950 9.802027 8.668153 7.512943 27 Cd 9.930595 5.718868 8.896129 7.640191 8.786109 28 Cd 8.537535 7.265150 5.587665 4.134706 7.572723 29 Cd 2.872791 12.607062 7.059809 7.238275 3.474007 30 Cd 7.061884 10.623880 2.866551 3.480282 7.233473 31 Te 4.542316 11.510782 8.205126 7.324621 2.895817 32 Te 8.232666 9.025733 4.535064 2.905309 7.350129 33 Cd 9.903646 8.674644 9.905273 9.460301 9.458278 34 Te 11.068056 6.185921 11.083210 9.816378 9.799858 21 22 23 24 25 21 Te 0.000000 22 Te 4.675184 0.000000 23 Te 8.758230 10.105509 0.000000 24 Te 5.411844 8.756180 4.705622 0.000000 25 Cd 5.498760 2.972788 9.830202 8.791862 0.000000 26 Cd 2.972428 5.465329 8.477224 5.582458 4.538155 27 Cd 5.600827 8.537889 5.573948 2.966812 7.594120 28 Cd 8.911597 9.932537 2.967103 5.598691 8.789816 29 Cd 7.062599 2.874658 9.917558 9.918849 3.467636 30 Cd 9.906794 9.906360 2.878160 7.091067 9.457210 31 Te 8.224839 4.545450 11.035664 11.044272 2.888531 32 Te 11.099955 11.078471 4.567835 8.296593 9.812116 33 Cd 2.868464 7.062252 7.087530 2.876481 7.257752 34 Te 4.547969 8.220769 8.282839 4.577234 7.356820 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.149542 0.000000 28 Cd 7.647421 4.761178 0.000000 29 Cd 7.228792 9.543231 9.541723 0.000000 30 Cd 9.452821 7.370724 3.456037 8.903434 0.000000 31 Te 7.333780 9.851658 9.841807 2.969162 9.898034 32 Te 9.831357 7.525729 2.868689 9.931199 2.989491 33 Cd 3.475955 3.462657 7.386216 8.904926 8.921084 34 Te 2.903554 2.874473 7.523756 9.921846 9.974773 31 32 33 34 31 Te 0.000000 32 Te 10.043839 0.000000 33 Cd 9.910361 9.987111 0.000000 34 Te 10.041113 10.160542 3.002609 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.072282 -0.026278 2.326512 2 16 0 -1.107461 0.844670 4.892612 3 52 0 0.222218 -0.040560 -1.571582 4 6 0 -2.394710 -0.446487 5.459354 5 48 0 2.945574 0.867676 -2.002535 6 6 0 -3.448577 0.186126 6.332207 7 48 0 -0.254215 -2.820801 -2.250506 8 8 0 -4.423704 0.818186 5.575983 9 48 0 -1.852594 1.822135 -2.373116 10 8 0 -3.484280 0.156871 7.570362 11 52 0 2.669975 0.993245 2.749435 12 52 0 -0.730040 -2.913749 2.478824 13 1 0 -2.845736 -0.902426 4.576928 14 52 0 -2.380932 1.981948 2.108016 15 1 0 -1.839562 -1.193896 6.029025 16 52 0 5.223616 -0.804067 -1.502112 17 1 0 -5.085964 1.261605 6.152456 18 52 0 3.717850 3.617379 -1.692399 19 48 0 2.750510 3.339729 1.107881 20 48 0 4.212272 -0.936270 1.292309 21 52 0 -2.884351 -3.979338 -2.209537 22 52 0 1.680710 -4.880709 -1.756661 23 52 0 -1.568453 4.679372 -2.167869 24 52 0 -4.650459 1.132098 -2.414796 25 48 0 1.507938 -4.067406 1.097487 26 48 0 -2.924253 -3.197198 0.657864 27 48 0 -4.387493 0.682823 0.505987 28 48 0 -1.263344 4.267056 0.754563 29 48 0 4.073847 -3.411856 -1.141009 30 48 0 1.218751 5.012321 -1.531913 31 52 0 4.296658 -3.786704 1.795957 32 52 0 1.124732 5.733498 1.367763 33 48 0 -4.626576 -1.711798 -1.983716 34 52 0 -5.527991 -1.930193 0.872053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0114453 0.0112959 0.0081317 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3269.6111740105 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12125 LenP2D= 29780. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.128773887 A.U. after 18 cycles Convg = 0.4393D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12125 LenP2D= 29780. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000010531 0.000155348 -0.001517331 2 16 -0.000377111 0.000570702 0.000068888 3 52 -0.000088689 -0.000142557 0.000907719 4 6 0.000836401 -0.001725200 0.001721252 5 48 0.000260407 -0.000030660 0.000145334 6 6 0.000273019 0.001688389 -0.001473146 7 48 -0.000082989 0.000192910 0.000103402 8 8 -0.000242774 -0.000385439 0.001311575 9 48 -0.000114239 -0.000236976 -0.000010862 10 8 0.000220434 -0.000655480 -0.000183497 11 52 -0.000219336 0.000117941 -0.000018692 12 52 0.000217466 -0.000167429 -0.000113082 13 1 -0.000208437 0.000258898 0.000283783 14 52 0.000263029 -0.000123275 0.000258983 15 1 -0.000223635 0.000425113 -0.000516864 16 52 0.000006649 -0.000538570 -0.000104231 17 1 -0.000168196 -0.000060548 -0.000632267 18 52 -0.000029326 0.000465273 0.000026036 19 48 -0.000096746 -0.000451101 0.000123513 20 48 -0.000051845 0.000296407 0.000178416 21 52 0.000272414 0.000089092 -0.000199245 22 52 -0.000434707 -0.000178074 -0.000089312 23 52 -0.000411157 0.000303854 -0.000102364 24 52 0.000398579 -0.000159162 -0.000298812 25 48 0.000181324 0.000000286 0.000204107 26 48 -0.000419754 -0.000328005 0.000294220 27 48 -0.000641291 0.000493777 0.000197024 28 48 0.000242825 -0.000247550 0.000299800 29 48 0.000195860 0.000273321 0.000217752 30 48 0.000283530 -0.000298132 -0.000300720 31 52 0.000019045 0.000009804 -0.000520949 32 52 -0.000126722 0.000346999 -0.000112100 33 48 -0.000237337 0.000190776 -0.000786788 34 52 0.000492780 -0.000150731 0.000638460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001725200 RMS 0.000493106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000811384 RMS 0.000195655 Search for a local minimum. Step number 27 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 DE= -1.15D-04 DEPred=-1.71D-04 R= 6.76D-01 SS= 1.41D+00 RLast= 4.74D-01 DXNew= 5.0454D+00 1.4229D+00 Trust test= 6.76D-01 RLast= 4.74D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 ITU= 1 1 0 0 0 1 0 Eigenvalues --- 0.00114 0.00218 0.00590 0.00777 0.00997 Eigenvalues --- 0.01125 0.01266 0.01327 0.01443 0.01471 Eigenvalues --- 0.01509 0.01747 0.02115 0.02364 0.02449 Eigenvalues --- 0.02604 0.02724 0.02751 0.02870 0.02984 Eigenvalues --- 0.03389 0.03433 0.03553 0.04194 0.04831 Eigenvalues --- 0.05195 0.05621 0.05733 0.05903 0.06085 Eigenvalues --- 0.06086 0.06427 0.06472 0.06595 0.06630 Eigenvalues --- 0.06665 0.06714 0.06941 0.06986 0.07036 Eigenvalues --- 0.07125 0.07252 0.07315 0.07335 0.07457 Eigenvalues --- 0.07563 0.07601 0.07640 0.07750 0.07880 Eigenvalues --- 0.07890 0.08014 0.08157 0.08234 0.08289 Eigenvalues --- 0.08340 0.08368 0.08432 0.08508 0.08756 Eigenvalues --- 0.09023 0.09350 0.09653 0.10087 0.10319 Eigenvalues --- 0.10632 0.10936 0.11256 0.11767 0.11851 Eigenvalues --- 0.12219 0.12490 0.12525 0.12708 0.13175 Eigenvalues --- 0.14424 0.15213 0.15393 0.15751 0.16008 Eigenvalues --- 0.16200 0.16636 0.17798 0.18575 0.19246 Eigenvalues --- 0.21564 0.22262 0.25687 0.28482 0.29389 Eigenvalues --- 0.33336 0.37302 0.38648 0.44264 0.56340 Eigenvalues --- 0.88496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.92582376D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14691 -0.40661 -0.45815 0.63853 0.07932 Iteration 1 RMS(Cart)= 0.01978229 RMS(Int)= 0.00055898 Iteration 2 RMS(Cart)= 0.00075137 RMS(Int)= 0.00003757 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00003756 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.48184 -0.00060 -0.00976 0.00239 -0.00737 5.47446 R2 7.38737 0.00063 -0.01476 0.03906 0.02434 7.41172 R3 5.58614 -0.00027 -0.00169 -0.00174 -0.00342 5.58271 R4 5.60371 -0.00028 -0.00113 -0.00060 -0.00179 5.60192 R5 5.79705 -0.00010 0.00354 -0.00478 -0.00124 5.79580 R6 3.60799 -0.00079 -0.00189 -0.00071 -0.00260 3.60539 R7 5.48583 0.00002 -0.00155 -0.00010 -0.00165 5.48418 R8 5.48270 0.00002 -0.00171 0.00028 -0.00139 5.48131 R9 5.48246 -0.00001 -0.00118 0.00009 -0.00110 5.48136 R10 2.84886 0.00038 0.00178 0.00004 0.00182 2.85068 R11 2.06143 0.00039 -0.00031 0.00038 0.00007 2.06150 R12 2.06260 0.00047 0.00090 0.00058 0.00148 2.06409 R13 5.42277 -0.00015 -0.00292 0.00151 -0.00140 5.42137 R14 5.42896 -0.00016 -0.00300 0.00127 -0.00173 5.42723 R15 2.62001 0.00081 0.00071 0.00181 0.00253 2.62254 R16 2.34140 0.00012 -0.00033 0.00013 -0.00020 2.34120 R17 5.43161 -0.00010 -0.00153 0.00081 -0.00070 5.43091 R18 5.42158 -0.00012 -0.00331 0.00172 -0.00157 5.42001 R19 1.85879 0.00057 0.00027 0.00053 0.00080 1.85959 R20 5.43987 -0.00016 -0.00321 0.00133 -0.00188 5.43800 R21 5.44619 -0.00014 -0.00132 0.00064 -0.00068 5.44551 R22 5.41372 0.00015 -0.00079 0.00122 0.00043 5.41415 R23 5.41957 0.00011 -0.00107 0.00084 -0.00025 5.41932 R24 5.42702 0.00011 -0.00113 0.00083 -0.00030 5.42672 R25 5.41492 0.00016 0.00077 -0.00022 0.00053 5.41545 R26 5.43785 0.00021 0.00135 0.00022 0.00156 5.43941 R27 5.44509 0.00004 -0.00223 0.00155 -0.00069 5.44439 R28 5.62145 0.00016 -0.00280 0.00129 -0.00152 5.61992 R29 5.42879 0.00027 0.00272 0.00168 0.00438 5.43316 R30 5.62313 -0.00008 -0.00374 0.00043 -0.00331 5.61982 R31 5.41700 0.00029 0.00219 0.00177 0.00396 5.42096 R32 5.49024 -0.00021 -0.00013 -0.00100 -0.00112 5.48912 R33 5.47230 -0.00004 0.00060 -0.00010 0.00052 5.47283 R34 5.61707 -0.00055 -0.00443 -0.00028 -0.00472 5.61236 R35 5.42061 0.00020 0.00200 0.00186 0.00387 5.42448 R36 5.61776 0.00017 -0.00172 0.00105 -0.00067 5.61708 R37 5.43232 0.00030 0.00275 0.00178 0.00451 5.43683 R38 5.60701 -0.00022 -0.00385 0.00041 -0.00345 5.60356 R39 5.43893 0.00036 0.00222 0.00201 0.00423 5.44317 R40 5.60646 -0.00060 -0.00669 0.00124 -0.00545 5.60102 R41 5.43576 0.00032 0.00273 0.00195 0.00469 5.44045 R42 5.45853 -0.00002 0.00073 -0.00044 0.00030 5.45884 R43 5.48692 -0.00036 0.00158 -0.00153 0.00005 5.48697 R44 5.43197 -0.00050 0.00094 -0.00177 -0.00083 5.43114 R45 5.42104 -0.00020 -0.00079 -0.00065 -0.00143 5.41960 A1 2.71422 -0.00004 0.00067 -0.00274 -0.00182 2.71240 A2 1.67190 0.00002 -0.00450 0.00604 0.00144 1.67334 A3 1.73935 0.00000 -0.00007 0.00183 0.00202 1.74137 A4 1.15699 0.00004 0.00112 -0.00099 0.00004 1.15703 A5 1.64490 -0.00001 0.00122 -0.00239 -0.00120 1.64370 A6 1.63521 0.00001 0.00252 -0.00316 -0.00064 1.63457 A7 1.55886 -0.00008 0.00017 -0.00202 -0.00183 1.55704 A8 2.13442 0.00002 -0.00102 0.00089 0.00002 2.13445 A9 2.07436 0.00002 -0.00045 0.00031 -0.00009 2.07427 A10 2.06482 -0.00002 0.00055 -0.00008 0.00060 2.06543 A11 1.87563 -0.00027 0.00034 -0.00101 -0.00067 1.87496 A12 1.79011 -0.00006 0.00226 -0.00161 0.00065 1.79076 A13 1.79719 -0.00008 0.00154 -0.00144 0.00007 1.79726 A14 1.79186 -0.00006 0.00123 -0.00214 -0.00093 1.79093 A15 2.00327 0.00007 -0.00151 0.00120 -0.00023 2.00305 A16 2.01421 0.00004 -0.00139 0.00165 0.00035 2.01456 A17 2.01879 0.00003 -0.00089 0.00085 0.00003 2.01883 A18 1.93842 0.00022 0.00225 0.00044 0.00267 1.94110 A19 1.89789 0.00010 0.00184 0.00264 0.00446 1.90234 A20 1.84948 0.00015 0.00027 -0.00344 -0.00316 1.84631 A21 1.93341 0.00021 -0.00078 0.00290 0.00209 1.93549 A22 1.91847 -0.00066 -0.00094 -0.00394 -0.00488 1.91359 A23 1.92440 -0.00002 -0.00258 0.00122 -0.00136 1.92305 A24 2.13718 -0.00001 -0.00095 -0.00017 -0.00110 2.13608 A25 2.13602 -0.00002 -0.00118 -0.00006 -0.00122 2.13480 A26 1.90219 0.00000 0.00002 -0.00099 -0.00094 1.90125 A27 1.94676 -0.00066 -0.00103 0.00049 -0.00053 1.94622 A28 2.20040 0.00079 0.00143 0.00091 0.00235 2.20274 A29 2.13596 -0.00012 -0.00042 -0.00137 -0.00179 2.13417 A30 2.13315 -0.00001 -0.00083 -0.00024 -0.00103 2.13212 A31 2.13767 0.00000 -0.00070 -0.00025 -0.00090 2.13677 A32 1.90211 -0.00004 -0.00056 -0.00040 -0.00096 1.90115 A33 1.93840 -0.00056 -0.00055 -0.00163 -0.00218 1.93623 A34 2.14955 0.00002 -0.00039 -0.00060 -0.00098 2.14856 A35 2.14665 -0.00006 -0.00063 0.00007 -0.00056 2.14609 A36 1.91187 0.00001 0.00088 -0.00043 0.00045 1.91233 A37 1.79937 -0.00001 -0.00131 0.00070 -0.00060 1.79877 A38 1.76619 0.00005 -0.00068 0.00059 -0.00008 1.76611 A39 1.81813 0.00011 -0.00062 -0.00164 -0.00222 1.81590 A40 1.76563 0.00003 -0.00187 0.00101 -0.00086 1.76477 A41 1.80651 0.00001 -0.00220 0.00193 -0.00028 1.80623 A42 1.82485 0.00000 -0.00116 -0.00158 -0.00268 1.82217 A43 1.84303 -0.00003 -0.00017 0.00074 0.00057 1.84360 A44 1.83457 0.00009 0.00040 0.00124 0.00163 1.83620 A45 1.94656 0.00008 0.00028 -0.00115 -0.00085 1.94571 A46 1.49053 0.00016 0.00140 0.00136 0.00276 1.49329 A47 1.80599 0.00007 0.00331 -0.00011 0.00322 1.80921 A48 1.27188 -0.00006 -0.00095 0.00010 -0.00089 1.27098 A49 1.49562 0.00010 0.00111 0.00100 0.00209 1.49771 A50 1.81053 0.00016 0.00360 -0.00039 0.00322 1.81375 A51 1.27584 -0.00006 -0.00237 -0.00062 -0.00297 1.27287 A52 2.24567 -0.00007 0.00042 0.00175 0.00217 2.24785 A53 2.22417 -0.00005 -0.00131 -0.00136 -0.00266 2.22151 A54 1.76116 0.00013 0.00140 0.00050 0.00190 1.76306 A55 2.25262 -0.00019 0.00003 0.00106 0.00106 2.25368 A56 2.20130 -0.00021 -0.00258 -0.00118 -0.00376 2.19754 A57 1.76932 0.00041 0.00299 0.00126 0.00427 1.77359 A58 1.49068 0.00009 0.00119 0.00121 0.00243 1.49311 A59 1.81138 0.00019 0.00273 0.00024 0.00299 1.81437 A60 1.27437 -0.00020 -0.00043 -0.00188 -0.00229 1.27208 A61 1.50037 0.00011 0.00118 0.00080 0.00201 1.50238 A62 1.80437 0.00004 0.00312 0.00000 0.00312 1.80749 A63 1.26922 -0.00001 -0.00073 0.00011 -0.00064 1.26858 A64 1.51321 0.00008 0.00073 0.00050 0.00122 1.51444 A65 1.79893 0.00012 0.00310 0.00020 0.00331 1.80224 A66 1.26491 -0.00011 -0.00246 -0.00056 -0.00301 1.26190 A67 1.50672 0.00015 0.00052 0.00238 0.00291 1.50963 A68 1.79927 0.00023 0.00274 -0.00029 0.00251 1.80178 A69 1.26821 -0.00022 -0.00097 -0.00103 -0.00198 1.26623 A70 2.23570 -0.00011 0.00040 0.00136 0.00173 2.23744 A71 2.21056 -0.00021 -0.00192 -0.00159 -0.00347 2.20709 A72 1.77484 0.00033 0.00246 0.00122 0.00369 1.77853 A73 2.25078 0.00003 0.00079 0.00154 0.00229 2.25308 A74 2.21010 0.00021 -0.00211 -0.00060 -0.00269 2.20741 A75 1.77013 -0.00022 0.00182 -0.00036 0.00150 1.77163 A76 2.14305 -0.00012 -0.00036 -0.00027 -0.00064 2.14241 A77 2.23466 0.00030 -0.00359 0.00236 -0.00123 2.23343 A78 1.80068 -0.00017 0.00319 -0.00148 0.00174 1.80242 A79 2.13290 -0.00008 -0.00083 0.00242 0.00158 2.13448 A80 2.24961 -0.00015 -0.00207 -0.00198 -0.00406 2.24555 A81 1.79785 0.00021 0.00199 0.00049 0.00251 1.80036 A82 2.44979 -0.00009 -0.00675 0.00083 -0.00591 2.44388 A83 2.45846 -0.00029 -0.00796 0.00049 -0.00748 2.45098 A84 1.59626 -0.00006 -0.00193 -0.00094 -0.00284 1.59343 A85 1.59633 0.00002 0.00004 -0.00043 -0.00036 1.59597 A86 2.45719 -0.00042 -0.00603 -0.00005 -0.00608 2.45111 A87 1.60228 -0.00006 0.00048 -0.00091 -0.00040 1.60188 D1 1.75179 0.00002 0.00862 -0.00301 0.00556 1.75736 D2 -2.54657 0.00002 0.00143 0.00246 0.00394 -2.54264 D3 -0.37900 0.00004 -0.00061 0.00548 0.00484 -0.37415 D4 1.65924 0.00002 -0.00002 0.00468 0.00469 1.66392 D5 2.01586 -0.00002 -0.00838 0.00703 -0.00126 2.01460 D6 -2.18215 0.00001 -0.00848 0.00717 -0.00123 -2.18337 D7 -0.07923 -0.00002 -0.00829 0.00668 -0.00154 -0.08077 D8 0.02569 -0.00002 -0.00004 -0.00014 -0.00019 0.02550 D9 2.11086 0.00000 -0.00014 0.00000 -0.00016 2.11071 D10 -2.06941 -0.00002 0.00004 -0.00049 -0.00047 -2.06987 D11 -2.11748 -0.00004 0.00033 -0.00033 0.00002 -2.11747 D12 -0.03231 -0.00001 0.00023 -0.00019 0.00005 -0.03226 D13 2.07061 -0.00004 0.00042 -0.00068 -0.00026 2.07035 D14 2.10059 -0.00002 -0.00039 -0.00005 -0.00045 2.10014 D15 -2.09742 0.00001 -0.00049 0.00009 -0.00042 -2.09784 D16 0.00550 -0.00001 -0.00031 -0.00040 -0.00073 0.00477 D17 -1.82974 0.00008 -0.00023 0.00065 0.00046 -1.82928 D18 2.57557 -0.00005 0.00096 0.00202 0.00301 2.57859 D19 0.92151 0.00004 -0.00067 -0.00076 -0.00145 0.92006 D20 -0.95636 -0.00008 0.00053 0.00060 0.00111 -0.95525 D21 2.61590 0.00005 0.00293 -0.00595 -0.00299 2.61292 D22 0.73803 -0.00007 0.00412 -0.00458 -0.00043 0.73760 D23 -0.67652 0.00014 -0.00149 0.00284 0.00132 -0.67521 D24 -2.55440 0.00001 -0.00030 0.00421 0.00387 -2.55052 D25 -2.52971 0.00003 0.00160 -0.00447 -0.00289 -2.53260 D26 1.86658 0.00002 0.00392 -0.00365 0.00032 1.86690 D27 0.97148 0.00006 -0.00126 -0.00028 -0.00157 0.96991 D28 -0.91541 0.00006 0.00107 0.00054 0.00164 -0.91377 D29 -0.72821 0.00007 -0.00414 0.00449 0.00027 -0.72793 D30 -2.61510 0.00006 -0.00182 0.00530 0.00348 -2.61161 D31 2.56343 -0.00002 0.00038 -0.00429 -0.00395 2.55949 D32 0.67654 -0.00003 0.00270 -0.00347 -0.00074 0.67580 D33 -2.15625 0.00007 -0.00304 0.00385 0.00066 -2.15559 D34 2.06678 -0.00005 -0.00346 0.00424 0.00062 2.06739 D35 1.02366 0.00008 0.00024 0.00090 0.00118 1.02484 D36 -1.03650 -0.00004 -0.00018 0.00130 0.00114 -1.03536 D37 2.67249 0.00003 0.00171 -0.00293 -0.00121 2.67129 D38 0.61234 -0.00010 0.00128 -0.00254 -0.00125 0.61109 D39 -0.61387 0.00011 -0.00275 0.00558 0.00288 -0.61100 D40 -2.67403 -0.00001 -0.00317 0.00598 0.00283 -2.67120 D41 -2.63823 -0.00037 -0.02660 0.03267 0.00604 -2.63220 D42 -0.50640 0.00010 -0.02496 0.03833 0.01340 -0.49301 D43 1.56211 0.00021 -0.02689 0.03924 0.01235 1.57447 D44 1.28943 -0.00005 -0.00240 -0.00157 -0.00398 1.28546 D45 -1.31642 0.00005 0.00227 0.00151 0.00378 -1.31264 D46 -0.64555 0.00004 -0.00486 0.00055 -0.00434 -0.64990 D47 3.03178 0.00014 -0.00019 0.00363 0.00341 3.03519 D48 -3.06051 -0.00014 -0.00021 -0.00437 -0.00455 -3.06505 D49 0.61683 -0.00004 0.00445 -0.00129 0.00321 0.62004 D50 1.32406 -0.00008 -0.00255 -0.00117 -0.00373 1.32033 D51 -1.27612 0.00003 0.00213 0.00098 0.00310 -1.27302 D52 -3.02838 -0.00016 0.00034 -0.00339 -0.00302 -3.03140 D53 0.65463 -0.00005 0.00502 -0.00124 0.00381 0.65844 D54 -0.61538 0.00002 -0.00456 0.00189 -0.00268 -0.61806 D55 3.06763 0.00014 0.00013 0.00403 0.00415 3.07178 D56 1.33952 -0.00001 -0.00004 -0.00008 -0.00010 1.33942 D57 -1.35247 0.00008 0.00011 0.00275 0.00288 -1.34959 D58 -0.59269 0.00008 -0.00283 0.00240 -0.00046 -0.59316 D59 2.99850 0.00017 -0.00269 0.00524 0.00251 3.00102 D60 -3.00110 -0.00012 0.00215 -0.00272 -0.00056 -3.00167 D61 0.59009 -0.00003 0.00230 0.00012 0.00241 0.59251 D62 1.42283 0.00024 0.07047 0.00322 0.07370 1.49652 D63 -1.73111 0.00047 0.07010 0.00624 0.07634 -1.65477 D64 -0.68822 -0.00018 0.06718 -0.00238 0.06480 -0.62342 D65 2.44102 0.00005 0.06681 0.00064 0.06744 2.50847 D66 -2.81930 0.00015 0.07159 -0.00317 0.06841 -2.75089 D67 0.30994 0.00038 0.07122 -0.00016 0.07106 0.38100 D68 -1.03520 0.00005 0.00277 0.00055 0.00334 -1.03186 D69 0.20661 0.00002 0.00162 0.00106 0.00265 0.20926 D70 1.63302 -0.00004 -0.00166 -0.00196 -0.00358 1.62944 D71 2.87483 -0.00007 -0.00282 -0.00145 -0.00427 2.87056 D72 1.02983 -0.00002 -0.00280 -0.00010 -0.00290 1.02693 D73 -0.21681 0.00004 -0.00005 0.00020 0.00013 -0.21668 D74 -1.63876 0.00007 0.00155 0.00244 0.00398 -1.63479 D75 -2.88540 0.00013 0.00430 0.00273 0.00700 -2.87840 D76 -3.09844 0.00000 -0.00899 0.00475 -0.00424 -3.10268 D77 0.05497 -0.00023 -0.00864 0.00185 -0.00680 0.04818 D78 -1.03156 0.00006 0.00264 -0.00054 0.00208 -1.02948 D79 0.21200 -0.00015 0.00207 -0.00219 -0.00011 0.21189 D80 1.63233 -0.00003 -0.00151 -0.00240 -0.00392 1.62841 D81 2.87588 -0.00024 -0.00208 -0.00405 -0.00611 2.86978 D82 1.02126 0.00000 -0.00272 0.00035 -0.00234 1.01892 D83 -0.22079 -0.00001 -0.00179 0.00001 -0.00175 -0.22253 D84 -1.64114 0.00010 0.00150 0.00221 0.00372 -1.63742 D85 -2.88319 0.00009 0.00242 0.00187 0.00431 -2.87887 D86 -1.06709 -0.00001 -0.00011 -0.00124 -0.00134 -1.06843 D87 0.17476 -0.00012 -0.00290 -0.00172 -0.00460 0.17016 D88 1.67734 -0.00011 -0.00053 -0.00363 -0.00414 1.67320 D89 2.91919 -0.00022 -0.00332 -0.00410 -0.00741 2.91179 D90 1.07561 -0.00007 0.00036 -0.00125 -0.00089 1.07472 D91 -0.16788 0.00015 0.00166 -0.00086 0.00075 -0.16713 D92 -1.66961 0.00000 0.00072 0.00132 0.00203 -1.66759 D93 -2.91311 0.00023 0.00202 0.00170 0.00367 -2.90944 D94 -1.64654 -0.00006 0.00100 -0.00372 -0.00275 -1.64928 D95 1.08678 0.00001 0.00329 -0.00027 0.00301 1.08978 D96 0.19177 0.00002 -0.00034 -0.00337 -0.00371 0.18806 D97 2.92508 0.00009 0.00196 0.00008 0.00204 2.92712 D98 1.66806 0.00001 -0.00172 0.00422 0.00252 1.67057 D99 -1.03865 -0.00009 -0.00390 -0.00003 -0.00390 -1.04255 D100 -0.19509 -0.00002 0.00005 0.00374 0.00381 -0.19129 D101 -2.90180 -0.00013 -0.00213 -0.00050 -0.00261 -2.90441 D102 -1.68078 0.00001 0.00156 -0.00403 -0.00246 -1.68323 D103 1.01998 0.00014 0.00546 -0.00041 0.00505 1.02503 D104 0.19175 0.00002 -0.00169 -0.00208 -0.00380 0.18795 D105 2.89250 0.00015 0.00222 0.00155 0.00370 2.89621 D106 1.64606 0.00007 -0.00142 0.00279 0.00133 1.64739 D107 -1.08906 0.00003 -0.00377 0.00070 -0.00310 -1.09216 D108 -0.19613 0.00004 0.00164 0.00155 0.00321 -0.19292 D109 -2.93125 0.00000 -0.00071 -0.00054 -0.00123 -2.93248 D110 -1.68261 -0.00019 0.00206 -0.00418 -0.00213 -1.68475 D111 0.90052 -0.00022 0.00122 -0.00314 -0.00195 0.89858 D112 0.30093 -0.00006 0.00256 -0.00286 -0.00031 0.30062 D113 2.88407 -0.00009 0.00172 -0.00182 -0.00013 2.88395 D114 1.69297 0.00005 -0.00223 0.00237 0.00013 1.69310 D115 -0.89370 0.00003 -0.00059 -0.00022 -0.00081 -0.89451 D116 -0.29584 -0.00001 -0.00239 0.00136 -0.00103 -0.29687 D117 -2.88252 -0.00003 -0.00075 -0.00123 -0.00197 -2.88449 D118 -0.49852 0.00002 0.00013 -0.00283 -0.00269 -0.50121 D119 2.28857 0.00001 0.00095 0.00014 0.00111 2.28968 D120 -2.34211 -0.00001 -0.00307 -0.00224 -0.00531 -2.34742 D121 0.44499 -0.00001 -0.00225 0.00073 -0.00152 0.44347 D122 0.36268 -0.00022 -0.00039 -0.00373 -0.00414 0.35855 D123 1.77266 -0.00008 -0.00033 -0.00219 -0.00253 1.77013 D124 0.50145 0.00002 0.00041 0.00243 0.00283 0.50428 D125 -2.31330 -0.00002 -0.00098 0.00012 -0.00088 -2.31417 D126 2.34746 0.00016 0.00424 0.00178 0.00602 2.35348 D127 -0.46729 0.00012 0.00285 -0.00053 0.00231 -0.46498 D128 -0.33513 0.00002 -0.00597 0.00112 -0.00486 -0.34000 D129 -1.75023 -0.00001 -0.00519 0.00007 -0.00513 -1.75536 D130 -1.13492 -0.00016 -0.00401 -0.00261 -0.00661 -1.14153 D131 1.68548 -0.00014 -0.00222 0.00048 -0.00173 1.68375 D132 1.12801 0.00030 0.00403 0.00368 0.00771 1.13571 D133 -1.67340 0.00030 0.00258 0.00023 0.00282 -1.67058 D134 -0.49731 -0.00009 -0.00115 -0.00092 -0.00207 -0.49938 D135 2.31464 0.00002 0.00008 0.00061 0.00068 2.31532 D136 -2.34614 -0.00029 -0.00371 -0.00108 -0.00480 -2.35094 D137 0.46581 -0.00018 -0.00249 0.00045 -0.00205 0.46377 D138 0.34580 0.00020 0.00080 0.00085 0.00167 0.34746 D139 1.75480 0.00017 0.00100 0.00152 0.00258 1.75738 D140 0.50301 -0.00003 0.00140 0.00166 0.00308 0.50609 D141 -2.28148 -0.00005 -0.00098 -0.00067 -0.00163 -2.28311 D142 2.34194 -0.00002 0.00442 0.00136 0.00580 2.34774 D143 -0.44254 -0.00004 0.00204 -0.00097 0.00109 -0.44145 D144 -0.35588 0.00021 0.00045 0.00322 0.00369 -0.35219 D145 -1.77636 0.00011 0.00048 0.00232 0.00280 -1.77356 D146 -0.44828 0.00002 0.00156 -0.00054 0.00103 -0.44725 D147 2.25890 -0.00004 -0.00066 0.00060 -0.00005 2.25885 D148 -2.27772 -0.00009 -0.00182 -0.00066 -0.00249 -2.28021 D149 0.42946 -0.00016 -0.00405 0.00049 -0.00357 0.42590 D150 0.35582 0.00002 0.00737 -0.00037 0.00702 0.36284 D151 1.79092 0.00003 0.00638 -0.00005 0.00634 1.79726 D152 0.44175 0.00007 -0.00181 0.00225 0.00042 0.44217 D153 -2.25689 -0.00004 0.00055 0.00043 0.00093 -2.25596 D154 2.27328 0.00030 0.00108 0.00129 0.00238 2.27565 D155 -0.42536 0.00019 0.00344 -0.00054 0.00289 -0.42247 D156 -0.36727 -0.00020 -0.00261 0.00064 -0.00196 -0.36923 D157 -1.79614 -0.00022 -0.00190 -0.00176 -0.00368 -1.79982 D158 -1.11963 -0.00033 -0.00569 -0.00312 -0.00882 -1.12845 D159 1.67194 -0.00029 -0.00272 -0.00002 -0.00279 1.66915 D160 1.14461 -0.00026 0.00541 -0.00067 0.00475 1.14936 D161 -1.67796 -0.00032 0.00352 -0.00271 0.00084 -1.67712 D162 -1.02799 0.00033 -0.00261 0.00073 -0.00186 -1.02985 D163 1.63843 0.00029 -0.00384 0.00168 -0.00213 1.63630 D164 1.01520 0.00008 0.00162 0.00245 0.00408 1.01928 D165 -1.65116 0.00011 0.00352 -0.00042 0.00308 -1.64807 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.156777 0.001800 NO RMS Displacement 0.019771 0.001200 NO Predicted change in Energy=-3.039133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.217805 0.413256 1.045768 2 16 0 0.962912 -0.387339 -1.726678 3 52 0 0.803592 0.014616 4.925520 4 6 0 -0.529942 0.549657 -2.457072 5 48 0 3.552647 -0.128270 5.844473 6 6 0 -1.182639 -0.241134 -3.563532 7 48 0 -0.606272 2.434002 5.681986 8 8 0 -2.113206 -1.141767 -3.064674 9 48 0 -0.714340 -2.446818 5.150843 10 8 0 -0.956224 -0.127278 -4.776243 11 52 0 4.167802 0.278762 1.129374 12 52 0 -0.248541 2.988264 0.962807 13 1 0 -1.241797 0.761409 -1.658018 14 52 0 -0.371165 -2.180368 0.652299 15 1 0 -0.127530 1.481709 -2.860053 16 52 0 5.265887 2.171272 5.929869 17 1 0 -2.507871 -1.677438 -3.789698 18 52 0 5.165535 -2.479813 5.502378 19 48 0 4.664797 -2.134551 2.591361 20 48 0 4.767098 2.364240 3.004418 21 52 0 -3.411857 2.792460 5.172501 22 52 0 0.666149 5.003977 5.731307 23 52 0 0.457588 -5.052814 4.809795 24 52 0 -3.549509 -2.591299 4.656081 25 48 0 1.253310 4.541698 2.854349 26 48 0 -2.706632 2.401597 2.314114 27 48 0 -2.927516 -1.719442 1.892411 28 48 0 1.129172 -4.205017 2.048802 29 48 0 3.465546 4.374944 5.518970 30 48 0 3.283346 -4.500716 4.726204 31 52 0 4.071465 5.160562 2.714514 32 52 0 3.918190 -4.837083 1.832228 33 48 0 -4.320606 0.173145 4.428731 34 52 0 -4.722195 0.486577 1.476864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.896962 0.000000 3 Te 3.922111 6.666235 0.000000 4 C 3.917029 1.907892 7.521120 0.000000 5 Cd 5.363982 8.006009 2.902102 9.275924 0.000000 6 C 5.237939 2.828214 8.722071 1.508515 10.533101 7 Cd 5.376354 8.081498 2.900583 8.354690 4.887561 8 O 5.514478 3.438298 8.584179 2.395166 10.606695 9 Cd 5.363287 7.372580 2.900611 8.178829 4.905504 10 O 6.238140 3.612556 9.861100 2.453265 11.538177 11 Te 2.954244 4.344197 5.079213 5.916483 4.772446 12 Te 2.964408 4.482817 5.064845 4.209699 6.927660 13 H 3.671691 2.486982 6.934283 1.090901 8.947938 14 Te 3.067007 3.264084 4.945546 4.140826 6.823935 15 H 4.266961 2.442733 7.977123 1.092268 9.586684 16 Te 6.582707 9.147940 5.056873 10.322890 2.868863 17 H 6.452395 4.238719 9.475435 3.263135 11.486821 18 Te 6.619350 8.619730 5.057815 10.245438 2.871966 19 Cd 4.556526 5.949972 4.997612 7.725087 3.980550 20 Cd 4.498903 6.665305 4.992069 7.821714 3.969057 21 Te 6.642612 8.766322 5.054446 8.458486 7.581987 22 Te 6.582804 9.207383 5.055878 9.397933 5.889366 23 Te 6.680102 8.046583 5.080548 9.228774 5.907715 24 Te 6.692459 8.121515 5.080638 8.341483 7.610481 25 Cd 4.507356 6.735396 4.998646 6.879504 6.003032 26 Cd 4.578581 6.129577 4.983852 5.561643 7.618545 27 Cd 4.738026 5.477932 5.111543 5.460328 7.755201 28 Cd 4.726773 5.371830 5.117305 6.757402 6.074555 29 Cd 6.384108 9.024519 5.143018 9.706389 4.515803 30 Cd 6.477591 7.996497 5.155302 9.573238 4.521210 31 Te 5.784893 7.756707 6.484466 8.317372 6.167459 32 Te 5.956228 6.418699 6.542794 8.197618 6.197148 33 Cd 6.494312 8.131346 5.150664 7.869256 8.005204 34 Te 5.956075 6.583833 6.530720 5.749332 9.376944 6 7 8 9 10 6 C 0.000000 7 Cd 9.641999 0.000000 8 O 1.387787 9.568753 0.000000 9 Cd 9.001371 4.910824 8.435325 0.000000 10 O 1.238909 10.772983 2.301578 10.197344 0.000000 11 Te 7.135886 6.939965 7.684985 6.887402 7.829229 12 Te 5.638200 4.765063 6.062569 6.877262 6.568418 13 H 2.153968 7.554940 2.521927 7.545298 3.254941 14 Te 4.710875 6.829746 4.234299 4.519476 5.833227 15 H 2.139235 8.608280 3.296575 8.941596 2.635784 16 Te 11.727227 5.883258 12.096655 7.595838 12.594397 17 H 1.967323 10.499182 0.984055 9.151065 2.404969 18 Te 11.291666 7.582321 11.320990 5.890466 12.192637 19 Cd 8.698289 7.629404 8.883562 5.965197 9.481910 20 Cd 9.237170 6.003944 9.821637 7.602604 9.975107 21 Te 9.512643 2.873913 9.220395 5.892970 10.655163 22 Te 10.831585 2.868145 11.084416 7.599804 11.805527 23 Te 9.795673 7.612157 9.160378 2.877663 10.869770 24 Te 8.870591 5.913441 7.985873 2.881640 10.087877 25 Cd 8.366512 3.986974 8.869614 7.614781 9.214516 26 Cd 6.622182 3.969272 6.468303 5.960150 7.728667 27 Cd 5.915852 6.082775 5.056630 4.005572 7.133858 28 Cd 7.249491 7.764558 6.785584 4.014033 8.219372 29 Cd 11.198466 4.513705 11.629081 8.008957 12.075324 30 Cd 10.334833 8.008306 10.055003 4.514455 11.287046 31 Te 9.808047 6.174240 10.553128 9.311920 10.457071 32 Te 8.732435 9.389359 8.603065 6.179555 9.466470 33 Cd 8.596205 4.525307 7.921663 4.515618 9.805145 34 Te 6.201904 6.198092 5.484879 6.177851 7.325347 11 12 13 14 15 11 Te 0.000000 12 Te 5.183939 0.000000 13 H 6.104610 3.579688 0.000000 14 Te 5.184317 5.179402 3.840523 0.000000 15 H 5.984353 4.110792 1.790339 5.080038 0.000000 16 Te 5.275617 7.466465 10.095232 8.863740 10.335723 17 H 8.519894 7.032756 3.477784 4.954774 4.063309 18 Te 5.265774 8.934192 10.140547 7.366680 10.660227 19 Cd 2.865046 7.282603 7.831453 5.396571 8.109355 20 Cd 2.867780 5.451075 7.772657 7.251736 7.689490 21 Te 8.950797 5.269386 7.449182 7.376113 8.776491 22 Te 7.467731 5.257218 8.731653 8.859298 9.319215 23 Te 7.465715 8.941861 8.861473 5.120796 10.093014 24 Te 8.957221 7.461112 7.512259 5.128451 9.208236 25 Cd 5.444485 2.871697 6.393559 7.257694 6.627567 26 Cd 7.291630 2.865732 4.540241 5.404668 5.854055 27 Cd 7.410707 5.495777 4.647775 2.878413 6.377555 28 Cd 5.493896 7.404105 6.635314 2.881048 7.616758 29 Cd 6.044867 6.039531 9.312672 9.020917 9.564989 30 Cd 6.046723 9.095175 9.430014 5.944423 10.245720 31 Te 5.133606 5.142937 8.167149 8.824905 7.889316 32 Te 5.169930 8.908063 8.375583 5.181595 8.849434 33 Cd 9.107688 6.043115 6.846432 5.949668 8.510030 34 Te 8.899213 5.151337 4.692141 5.169523 6.396099 16 17 18 19 20 16 Te 0.000000 17 H 13.027428 0.000000 18 Te 4.671768 12.077568 0.000000 19 Cd 5.481520 9.611141 2.973881 0.000000 20 Cd 2.973936 10.743386 5.464743 4.518872 0.000000 21 Te 8.732853 10.055754 10.073595 9.806633 8.472265 22 Te 5.405667 12.056751 8.735216 8.763962 5.587658 23 Te 8.749956 9.702494 5.409692 5.580172 8.766069 24 Te 10.100289 8.558700 8.756748 8.482129 9.820964 25 Cd 5.583773 9.847208 8.462812 7.501980 4.136490 26 Cd 8.757157 7.344015 9.796132 8.659761 7.505635 27 Cd 9.928272 5.697739 8.894240 7.635710 8.781806 28 Cd 8.534176 7.328357 5.585315 4.133018 7.569864 29 Cd 2.875107 12.608106 7.062431 7.237584 3.472743 30 Cd 7.063619 10.678468 2.868646 3.473428 7.231438 31 Te 4.549836 11.504376 8.206370 7.320238 2.896095 32 Te 8.229459 9.104046 4.536804 2.904717 7.345320 33 Cd 9.906906 8.617033 9.908470 9.457212 9.456000 34 Te 11.064775 6.109245 11.080228 9.809589 9.793147 21 22 23 24 25 21 Te 0.000000 22 Te 4.672601 0.000000 23 Te 8.755140 10.101075 0.000000 24 Te 5.410222 8.753062 4.705264 0.000000 25 Cd 5.495221 2.972432 9.824033 8.785953 0.000000 26 Cd 2.969931 5.461249 8.474016 5.578912 4.533545 27 Cd 5.599181 8.535567 5.575072 2.963930 7.589895 28 Cd 8.907476 9.928786 2.965277 5.593930 8.784608 29 Cd 7.065618 2.877046 9.921359 9.923917 3.467275 30 Cd 9.910365 9.909548 2.880401 7.094977 9.454636 31 Te 8.224945 4.552114 11.034644 11.042657 2.888692 32 Te 11.094905 11.073619 4.570362 8.293625 9.803461 33 Cd 2.870510 7.064090 7.091332 2.878963 7.254756 34 Te 4.548825 8.218360 8.283927 4.577766 7.351744 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.148443 0.000000 28 Cd 7.644025 4.760174 0.000000 29 Cd 7.229175 9.548021 9.545493 0.000000 30 Cd 9.451980 7.371612 3.449113 8.912857 0.000000 31 Te 7.329038 9.848657 9.839427 2.974778 9.899915 32 Te 9.824406 7.522433 2.867931 9.932693 2.981822 33 Cd 3.470233 3.457674 7.384609 8.914477 8.930484 34 Te 2.903581 2.874035 7.521747 9.924571 9.975971 31 32 33 34 31 Te 0.000000 32 Te 10.037670 0.000000 33 Cd 9.911596 9.986089 0.000000 34 Te 10.035256 10.154994 2.995503 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.073357 -0.026619 2.331268 2 16 0 -1.108387 0.849282 4.891325 3 52 0 0.224198 -0.040163 -1.579517 4 6 0 -2.393268 -0.441342 5.460026 5 48 0 2.949024 0.860885 -2.010375 6 6 0 -3.455577 0.190338 6.324953 7 48 0 -0.258900 -2.818143 -2.259827 8 8 0 -4.479005 0.731918 5.559944 9 48 0 -1.846162 1.827570 -2.378721 10 8 0 -3.460774 0.234013 7.563081 11 52 0 2.670284 0.984673 2.752316 12 52 0 -0.738176 -2.911679 2.480149 13 1 0 -2.836221 -0.912432 4.581430 14 52 0 -2.374872 1.988126 2.106851 15 1 0 -1.836176 -1.178610 6.042378 16 52 0 5.220660 -0.815469 -1.500590 17 1 0 -5.149087 1.172426 6.130302 18 52 0 3.726752 3.606939 -1.690201 19 48 0 2.756050 3.328602 1.106981 20 48 0 4.205857 -0.947392 1.291733 21 52 0 -2.891656 -3.969500 -2.211329 22 52 0 1.668514 -4.882054 -1.758225 23 52 0 -1.553205 4.682626 -2.169489 24 52 0 -4.645475 1.144572 -2.413523 25 48 0 1.496483 -4.066873 1.095060 26 48 0 -2.929087 -3.187930 0.653674 27 48 0 -4.385242 0.693679 0.504328 28 48 0 -1.252737 4.269376 0.751438 29 48 0 4.070655 -3.425425 -1.137468 30 48 0 1.233284 5.015068 -1.520131 31 52 0 4.283109 -3.796335 1.806441 32 52 0 1.137951 5.726054 1.374117 33 48 0 -4.635061 -1.701118 -1.977212 34 52 0 -5.530235 -1.916481 0.873282 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0114475 0.0112956 0.0081355 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3269.6654520937 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12124 LenP2D= 29786. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.128898435 A.U. after 13 cycles Convg = 0.9689D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12124 LenP2D= 29786. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000009671 0.000209067 -0.001463421 2 16 -0.000364348 0.000266987 -0.000047290 3 52 -0.000114709 -0.000132276 0.000936381 4 6 0.000299884 -0.000729848 0.000819897 5 48 0.000164290 -0.000033317 0.000044654 6 6 0.000244764 0.000843831 -0.001005876 7 48 -0.000072248 0.000098371 0.000012340 8 8 0.000022612 -0.000150090 0.001080855 9 48 -0.000100016 -0.000133377 -0.000052359 10 8 0.000163283 -0.000347717 0.000068002 11 52 -0.000146257 0.000037682 0.000040424 12 52 0.000144918 -0.000171951 -0.000042351 13 1 -0.000027906 0.000017072 0.000118426 14 52 0.000067025 -0.000131526 0.000281556 15 1 -0.000123855 0.000228756 -0.000218238 16 52 -0.000005206 -0.000226988 -0.000132326 17 1 -0.000025943 -0.000033875 -0.000361627 18 52 -0.000002437 0.000272087 -0.000004246 19 48 -0.000003679 -0.000186271 0.000037815 20 48 -0.000023395 0.000281562 0.000114303 21 52 0.000138502 0.000032872 -0.000162573 22 52 -0.000156011 -0.000065891 -0.000126282 23 52 -0.000273045 0.000159157 -0.000148302 24 52 0.000259501 -0.000097877 -0.000221300 25 48 0.000162613 0.000037211 0.000156984 26 48 -0.000264628 -0.000216730 0.000162964 27 48 -0.000471035 0.000421773 0.000044978 28 48 0.000056778 -0.000218216 0.000216660 29 48 0.000140794 0.000193809 -0.000044397 30 48 0.000184031 -0.000218746 0.000213633 31 52 -0.000064640 -0.000124805 0.000004173 32 52 0.000028453 0.000119476 -0.000367828 33 48 -0.000161102 0.000123902 -0.000395244 34 52 0.000313340 -0.000124115 0.000439614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463421 RMS 0.000319402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000908133 RMS 0.000147650 Search for a local minimum. Step number 28 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 DE= -1.25D-04 DEPred=-3.04D-05 R= 4.10D+00 SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D+00 5.4605D-01 Trust test= 4.10D+00 RLast= 1.82D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 ITU= 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00070 0.00164 0.00596 0.00644 0.00997 Eigenvalues --- 0.01185 0.01277 0.01334 0.01425 0.01458 Eigenvalues --- 0.01516 0.01739 0.02034 0.02300 0.02458 Eigenvalues --- 0.02550 0.02681 0.02746 0.02791 0.02887 Eigenvalues --- 0.03384 0.03444 0.03564 0.04110 0.04886 Eigenvalues --- 0.05221 0.05628 0.05736 0.05915 0.06036 Eigenvalues --- 0.06144 0.06394 0.06470 0.06595 0.06631 Eigenvalues --- 0.06664 0.06719 0.06959 0.06970 0.07037 Eigenvalues --- 0.07138 0.07174 0.07261 0.07394 0.07425 Eigenvalues --- 0.07544 0.07596 0.07665 0.07740 0.07800 Eigenvalues --- 0.07889 0.07983 0.08118 0.08163 0.08298 Eigenvalues --- 0.08352 0.08366 0.08429 0.08482 0.08671 Eigenvalues --- 0.09090 0.09301 0.09625 0.10077 0.10110 Eigenvalues --- 0.10639 0.10846 0.11229 0.11753 0.11898 Eigenvalues --- 0.12200 0.12428 0.12600 0.12644 0.12951 Eigenvalues --- 0.14238 0.15243 0.15449 0.15803 0.15977 Eigenvalues --- 0.16184 0.16545 0.17664 0.18619 0.19240 Eigenvalues --- 0.20907 0.23206 0.25444 0.27936 0.29215 Eigenvalues --- 0.34439 0.37344 0.38479 0.44328 0.56038 Eigenvalues --- 0.88477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.43660886D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83750 0.16983 -2.60181 1.17867 0.41581 Iteration 1 RMS(Cart)= 0.09772698 RMS(Int)= 0.00549509 Iteration 2 RMS(Cart)= 0.01073291 RMS(Int)= 0.00006634 Iteration 3 RMS(Cart)= 0.00011677 RMS(Int)= 0.00004945 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004945 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.47446 -0.00048 -0.00215 -0.00059 -0.00274 5.47172 R2 7.41172 0.00062 0.08281 0.07505 0.15778 7.56949 R3 5.58271 -0.00015 -0.00884 -0.00605 -0.01486 5.56786 R4 5.60192 -0.00020 0.00141 -0.00585 -0.00437 5.59755 R5 5.79580 0.00005 -0.01551 -0.00505 -0.02052 5.77529 R6 3.60539 -0.00070 -0.00184 -0.00168 -0.00352 3.60187 R7 5.48418 0.00004 -0.00915 0.00002 -0.00908 5.47510 R8 5.48131 0.00002 -0.00758 0.00003 -0.00755 5.47376 R9 5.48136 0.00002 -0.00654 -0.00004 -0.00656 5.47480 R10 2.85068 -0.00018 0.00225 -0.00071 0.00153 2.85221 R11 2.06150 0.00011 -0.00050 -0.00017 -0.00066 2.06084 R12 2.06409 0.00023 0.00216 0.00074 0.00289 2.06698 R13 5.42137 -0.00004 -0.00210 0.00030 -0.00179 5.41957 R14 5.42723 -0.00006 -0.00180 -0.00027 -0.00205 5.42518 R15 2.62254 0.00038 0.00149 0.00283 0.00432 2.62685 R16 2.34120 -0.00007 -0.00026 0.00001 -0.00025 2.34095 R17 5.43091 -0.00005 -0.00179 -0.00050 -0.00230 5.42861 R18 5.42001 -0.00002 -0.00220 0.00065 -0.00155 5.41846 R19 1.85959 0.00030 0.00023 0.00076 0.00099 1.86058 R20 5.43800 -0.00005 -0.00223 0.00050 -0.00175 5.43625 R21 5.44551 -0.00008 -0.00213 -0.00053 -0.00265 5.44286 R22 5.41415 0.00011 0.00037 0.00252 0.00289 5.41704 R23 5.41932 0.00010 -0.00065 0.00130 0.00066 5.41998 R24 5.42672 0.00011 -0.00184 0.00122 -0.00063 5.42609 R25 5.41545 0.00013 0.00039 0.00196 0.00236 5.41781 R26 5.43941 0.00016 0.00038 0.00129 0.00165 5.44107 R27 5.44439 0.00009 -0.00148 0.00107 -0.00039 5.44401 R28 5.61992 -0.00008 -0.00537 -0.00145 -0.00679 5.61313 R29 5.43316 0.00015 0.00215 0.00379 0.00588 5.43905 R30 5.61982 0.00015 -0.00536 -0.00429 -0.00963 5.61019 R31 5.42096 0.00015 0.00219 0.00331 0.00545 5.42641 R32 5.48912 0.00000 0.00092 -0.00292 -0.00201 5.48711 R33 5.47283 -0.00014 -0.00007 -0.00004 -0.00011 5.47272 R34 5.61236 -0.00032 -0.00424 -0.00566 -0.00989 5.60246 R35 5.42448 0.00009 0.00338 0.00356 0.00693 5.43141 R36 5.61708 -0.00007 -0.00399 -0.00153 -0.00551 5.61157 R37 5.43683 0.00016 0.00235 0.00379 0.00608 5.44291 R38 5.60356 -0.00002 -0.00262 -0.00595 -0.00855 5.59501 R39 5.44317 0.00024 0.00033 0.00433 0.00461 5.44778 R40 5.60102 -0.00036 -0.00158 -0.00434 -0.00592 5.59510 R41 5.44045 0.00018 0.00039 0.00429 0.00467 5.44512 R42 5.45884 -0.00009 -0.00056 0.00021 -0.00036 5.45848 R43 5.48697 -0.00023 0.00180 -0.00240 -0.00060 5.48637 R44 5.43114 -0.00036 0.00264 -0.00355 -0.00094 5.43020 R45 5.41960 0.00002 0.00112 -0.00250 -0.00138 5.41823 A1 2.71240 -0.00004 -0.00464 -0.00554 -0.01017 2.70223 A2 1.67334 0.00002 0.01480 0.01046 0.02535 1.69869 A3 1.74137 0.00004 0.00283 0.00369 0.00632 1.74769 A4 1.15703 0.00005 0.00050 -0.00027 0.00029 1.15731 A5 1.64370 -0.00001 -0.00606 -0.00448 -0.01051 1.63318 A6 1.63457 -0.00001 -0.00770 -0.00516 -0.01287 1.62170 A7 1.55704 -0.00009 -0.00573 -0.00567 -0.01141 1.54563 A8 2.13445 -0.00001 0.00135 0.00203 0.00315 2.13759 A9 2.07427 0.00006 0.00029 0.00045 0.00054 2.07482 A10 2.06543 -0.00004 0.00114 -0.00028 0.00063 2.06606 A11 1.87496 -0.00032 0.00641 -0.00656 -0.00016 1.87480 A12 1.79076 -0.00007 -0.00326 -0.00197 -0.00526 1.78550 A13 1.79726 -0.00006 -0.00270 -0.00196 -0.00466 1.79260 A14 1.79093 -0.00005 -0.00408 -0.00313 -0.00723 1.78370 A15 2.00305 0.00004 0.00235 0.00153 0.00386 2.00690 A16 2.01456 0.00006 0.00335 0.00252 0.00584 2.02040 A17 2.01883 0.00003 0.00146 0.00100 0.00241 2.02123 A18 1.94110 -0.00064 0.00828 -0.00293 0.00524 1.94633 A19 1.90234 0.00015 0.00971 0.00195 0.01154 1.91388 A20 1.84631 0.00038 -0.01028 -0.00239 -0.01264 1.83367 A21 1.93549 0.00018 0.00206 0.00243 0.00433 1.93982 A22 1.91359 -0.00002 -0.00580 -0.00174 -0.00753 1.90606 A23 1.92305 -0.00004 -0.00437 0.00251 -0.00181 1.92123 A24 2.13608 -0.00002 -0.00051 -0.00098 -0.00147 2.13460 A25 2.13480 -0.00001 -0.00023 -0.00104 -0.00127 2.13353 A26 1.90125 0.00001 -0.00179 -0.00195 -0.00388 1.89737 A27 1.94622 -0.00091 -0.00037 -0.00139 -0.00177 1.94446 A28 2.20274 0.00060 0.00216 0.00190 0.00406 2.20680 A29 2.13417 0.00031 -0.00182 -0.00043 -0.00225 2.13192 A30 2.13212 0.00001 -0.00043 -0.00100 -0.00142 2.13070 A31 2.13677 -0.00001 -0.00073 -0.00109 -0.00181 2.13496 A32 1.90115 -0.00003 -0.00029 -0.00133 -0.00171 1.89944 A33 1.93623 -0.00039 -0.00091 -0.00263 -0.00354 1.93269 A34 2.14856 0.00002 -0.00192 -0.00159 -0.00351 2.14506 A35 2.14609 -0.00006 0.00003 -0.00009 -0.00002 2.14608 A36 1.91233 0.00003 0.00034 -0.00043 -0.00020 1.91212 A37 1.79877 0.00000 0.00252 0.00095 0.00352 1.80229 A38 1.76611 0.00003 0.00237 0.00080 0.00323 1.76934 A39 1.81590 0.00008 -0.00408 -0.00546 -0.00960 1.80630 A40 1.76477 0.00002 0.00363 0.00070 0.00440 1.76918 A41 1.80623 0.00004 0.00450 0.00278 0.00733 1.81356 A42 1.82217 -0.00003 -0.00362 -0.00570 -0.00935 1.81283 A43 1.84360 -0.00001 0.00301 0.00178 0.00476 1.84836 A44 1.83620 0.00007 0.00539 0.00287 0.00832 1.84451 A45 1.94571 0.00012 -0.00372 -0.00257 -0.00636 1.93935 A46 1.49329 0.00011 0.00344 0.00339 0.00685 1.50014 A47 1.80921 0.00009 0.00301 0.00150 0.00453 1.81374 A48 1.27098 -0.00007 -0.00239 0.00197 -0.00046 1.27053 A49 1.49771 0.00006 0.00315 0.00249 0.00567 1.50338 A50 1.81375 0.00004 0.00266 0.00080 0.00350 1.81725 A51 1.27287 0.00004 -0.00104 -0.00198 -0.00306 1.26981 A52 2.24785 -0.00007 0.00310 0.00514 0.00823 2.25608 A53 2.22151 -0.00016 -0.00478 -0.00225 -0.00712 2.21439 A54 1.76306 0.00023 0.00313 -0.00077 0.00239 1.76545 A55 2.25368 -0.00009 0.00279 0.00344 0.00620 2.25989 A56 2.19754 0.00002 -0.00347 -0.00334 -0.00692 2.19062 A57 1.77359 0.00007 0.00249 0.00255 0.00506 1.77865 A58 1.49311 0.00005 0.00381 0.00264 0.00645 1.49956 A59 1.81437 0.00010 0.00417 0.00223 0.00644 1.82082 A60 1.27208 -0.00012 -0.00053 -0.00209 -0.00261 1.26947 A61 1.50238 0.00006 0.00280 0.00232 0.00514 1.50752 A62 1.80749 0.00008 0.00345 0.00163 0.00512 1.81260 A63 1.26858 -0.00004 -0.00254 0.00205 -0.00055 1.26803 A64 1.51444 0.00005 0.00123 0.00128 0.00250 1.51693 A65 1.80224 0.00001 0.00460 0.00149 0.00610 1.80834 A66 1.26190 0.00002 -0.00118 -0.00224 -0.00348 1.25842 A67 1.50963 0.00013 0.00530 0.00452 0.00982 1.51945 A68 1.80178 0.00016 0.00331 0.00108 0.00441 1.80619 A69 1.26623 -0.00014 0.00076 -0.00137 -0.00060 1.26563 A70 2.23744 -0.00003 0.00319 0.00406 0.00724 2.24467 A71 2.20709 0.00002 -0.00530 -0.00334 -0.00872 2.19837 A72 1.77853 0.00002 0.00280 0.00217 0.00501 1.78354 A73 2.25308 0.00002 0.00200 0.00505 0.00708 2.26016 A74 2.20741 0.00015 -0.00448 -0.00163 -0.00614 2.20126 A75 1.77163 -0.00016 0.00285 -0.00136 0.00148 1.77311 A76 2.14241 -0.00014 -0.00072 -0.00019 -0.00089 2.14153 A77 2.23343 0.00025 0.00120 0.00349 0.00465 2.23808 A78 1.80242 -0.00010 0.00035 -0.00184 -0.00147 1.80095 A79 2.13448 -0.00008 0.00593 0.00485 0.01081 2.14529 A80 2.24555 -0.00023 -0.00782 -0.00350 -0.01139 2.23416 A81 1.80036 0.00029 0.00267 0.00016 0.00288 1.80324 A82 2.44388 -0.00014 -0.00728 -0.00015 -0.00748 2.43640 A83 2.45098 -0.00003 -0.00667 -0.00193 -0.00863 2.44235 A84 1.59343 -0.00005 -0.00096 -0.00327 -0.00432 1.58911 A85 1.59597 0.00005 -0.00146 -0.00056 -0.00210 1.59387 A86 2.45111 -0.00024 -0.00628 -0.00244 -0.00875 2.44236 A87 1.60188 -0.00006 -0.00234 -0.00260 -0.00499 1.59690 D1 1.75736 -0.00006 -0.03591 -0.00789 -0.04373 1.71362 D2 -2.54264 -0.00009 -0.02088 -0.00018 -0.02116 -2.56379 D3 -0.37415 -0.00008 -0.01461 0.00574 -0.00877 -0.38293 D4 1.66392 -0.00014 -0.01454 0.00395 -0.01064 1.65328 D5 2.01460 -0.00004 0.01889 0.01079 0.02962 2.04422 D6 -2.18337 -0.00004 0.01916 0.01094 0.03003 -2.15335 D7 -0.08077 -0.00005 0.01806 0.01001 0.02801 -0.05276 D8 0.02550 -0.00002 -0.00030 0.00005 -0.00027 0.02523 D9 2.11071 -0.00003 -0.00004 0.00019 0.00013 2.11084 D10 -2.06987 -0.00004 -0.00113 -0.00074 -0.00188 -2.07176 D11 -2.11747 -0.00001 0.00003 -0.00079 -0.00075 -2.11822 D12 -0.03226 -0.00002 0.00030 -0.00064 -0.00035 -0.03261 D13 2.07035 -0.00003 -0.00080 -0.00157 -0.00236 2.06798 D14 2.10014 0.00004 -0.00060 -0.00004 -0.00064 2.09950 D15 -2.09784 0.00003 -0.00034 0.00010 -0.00024 -2.09808 D16 0.00477 0.00002 -0.00143 -0.00083 -0.00225 0.00251 D17 -1.82928 0.00010 -0.00009 0.00032 0.00020 -1.82909 D18 2.57859 0.00001 0.00281 0.00562 0.00844 2.58703 D19 0.92006 0.00006 -0.00123 -0.00315 -0.00440 0.91567 D20 -0.95525 -0.00003 0.00167 0.00214 0.00385 -0.95140 D21 2.61292 0.00003 -0.01416 -0.01189 -0.02610 2.58682 D22 0.73760 -0.00006 -0.01125 -0.00660 -0.01785 0.71975 D23 -0.67521 0.00016 0.00866 0.00578 0.01442 -0.66079 D24 -2.55052 0.00007 0.01156 0.01108 0.02267 -2.52786 D25 -2.53260 0.00000 -0.00994 -0.00950 -0.01953 -2.55213 D26 1.86690 0.00002 -0.00855 -0.00443 -0.01306 1.85384 D27 0.96991 0.00003 -0.00135 -0.00182 -0.00317 0.96674 D28 -0.91377 0.00004 0.00004 0.00325 0.00330 -0.91047 D29 -0.72793 0.00005 0.01068 0.00655 0.01724 -0.71069 D30 -2.61161 0.00007 0.01207 0.01162 0.02372 -2.58789 D31 2.55949 -0.00008 -0.01193 -0.01109 -0.02307 2.53641 D32 0.67580 -0.00007 -0.01054 -0.00603 -0.01660 0.65920 D33 -2.15559 0.00005 0.01124 0.00604 0.01740 -2.13819 D34 2.06739 -0.00011 0.01162 0.00682 0.01855 2.08594 D35 1.02484 0.00008 0.00266 0.00160 0.00423 1.02907 D36 -1.03536 -0.00008 0.00304 0.00238 0.00537 -1.02999 D37 2.67129 0.00002 -0.00741 -0.00663 -0.01406 2.65723 D38 0.61109 -0.00014 -0.00703 -0.00585 -0.01291 0.59818 D39 -0.61100 0.00015 0.01447 0.01054 0.02501 -0.58599 D40 -2.67120 -0.00001 0.01485 0.01131 0.02615 -2.64505 D41 -2.63220 0.00006 0.11588 0.07313 0.18892 -2.44327 D42 -0.49301 -0.00003 0.13024 0.07559 0.20595 -0.28706 D43 1.57447 0.00020 0.12451 0.07823 0.20270 1.77717 D44 1.28546 -0.00004 -0.00305 -0.00513 -0.00818 1.27728 D45 -1.31264 0.00000 0.00327 0.00446 0.00776 -1.30488 D46 -0.64990 0.00006 0.00105 -0.00231 -0.00124 -0.65113 D47 3.03519 0.00010 0.00736 0.00727 0.01470 3.04990 D48 -3.06505 -0.00011 -0.00841 -0.00894 -0.01744 -3.08249 D49 0.62004 -0.00007 -0.00210 0.00064 -0.00150 0.61854 D50 1.32033 -0.00004 -0.00215 -0.00380 -0.00596 1.31437 D51 -1.27302 0.00003 0.00118 0.00429 0.00551 -1.26752 D52 -3.03140 -0.00014 -0.00658 -0.00662 -0.01325 -3.04465 D53 0.65844 -0.00007 -0.00324 0.00147 -0.00179 0.65665 D54 -0.61806 0.00005 0.00371 0.00068 0.00442 -0.61364 D55 3.07178 0.00012 0.00704 0.00877 0.01589 3.08766 D56 1.33942 0.00001 0.00115 -0.00074 0.00033 1.33975 D57 -1.34959 0.00003 0.00546 0.00533 0.01075 -1.33884 D58 -0.59316 0.00010 0.00602 0.00239 0.00843 -0.58473 D59 3.00102 0.00012 0.01033 0.00846 0.01885 3.01986 D60 -3.00167 -0.00008 -0.00390 -0.00454 -0.00854 -3.01020 D61 0.59251 -0.00006 0.00041 0.00154 0.00188 0.59439 D62 1.49652 -0.00016 0.08292 -0.01988 0.06308 1.55960 D63 -1.65477 0.00011 0.08003 -0.01032 0.06974 -1.58503 D64 -0.62342 -0.00004 0.06366 -0.02203 0.04160 -0.58182 D65 2.50847 0.00023 0.06076 -0.01247 0.04826 2.55673 D66 -2.75089 -0.00009 0.07171 -0.02561 0.04610 -2.70479 D67 0.38100 0.00018 0.06882 -0.01605 0.05276 0.43376 D68 -1.03186 0.00002 -0.00017 0.00299 0.00281 -1.02905 D69 0.20926 -0.00004 -0.00220 0.00575 0.00355 0.21281 D70 1.62944 -0.00002 -0.00538 -0.00527 -0.01063 1.61880 D71 2.87056 -0.00008 -0.00741 -0.00251 -0.00989 2.86067 D72 1.02693 0.00003 0.00052 -0.00210 -0.00157 1.02537 D73 -0.21668 -0.00002 0.00115 -0.00062 0.00055 -0.21613 D74 -1.63479 0.00007 0.00581 0.00613 0.01194 -1.62285 D75 -2.87840 0.00002 0.00645 0.00761 0.01405 -2.86435 D76 -3.10268 0.00010 -0.01654 0.01026 -0.00628 -3.10896 D77 0.04818 -0.00016 -0.01378 0.00112 -0.01265 0.03552 D78 -1.02948 0.00002 -0.00298 0.00114 -0.00182 -1.03130 D79 0.21189 -0.00010 -0.00315 -0.00065 -0.00374 0.20816 D80 1.62841 -0.00004 -0.00605 -0.00594 -0.01198 1.61643 D81 2.86978 -0.00016 -0.00621 -0.00773 -0.01389 2.85588 D82 1.01892 0.00001 0.00316 -0.00196 0.00117 1.02009 D83 -0.22253 0.00005 0.00556 -0.00449 0.00108 -0.22145 D84 -1.63742 0.00006 0.00613 0.00511 0.01123 -1.62619 D85 -2.87887 0.00010 0.00854 0.00259 0.01114 -2.86773 D86 -1.06843 -0.00006 -0.00538 -0.00172 -0.00707 -1.07550 D87 0.17016 -0.00003 -0.00693 -0.00391 -0.01086 0.15930 D88 1.67320 -0.00010 -0.00916 -0.00696 -0.01609 1.65711 D89 2.91179 -0.00007 -0.01071 -0.00915 -0.01988 2.89190 D90 1.07472 -0.00004 -0.00120 -0.00285 -0.00405 1.07067 D91 -0.16713 0.00009 -0.00290 -0.00249 -0.00546 -0.17260 D92 -1.66759 -0.00003 0.00311 0.00279 0.00594 -1.66165 D93 -2.90944 0.00011 0.00141 0.00315 0.00453 -2.90491 D94 -1.64928 -0.00003 -0.00676 -0.00748 -0.01427 -1.66355 D95 1.08978 0.00001 -0.00058 0.00046 -0.00016 1.08962 D96 0.18806 0.00002 -0.00467 -0.00800 -0.01265 0.17541 D97 2.92712 0.00007 0.00152 -0.00005 0.00146 2.92858 D98 1.67057 0.00003 0.00729 0.00827 0.01555 1.68612 D99 -1.04255 0.00001 0.00049 -0.00157 -0.00106 -1.04360 D100 -0.19129 0.00000 0.00499 0.00853 0.01348 -0.17780 D101 -2.90441 -0.00002 -0.00182 -0.00131 -0.00312 -2.90753 D102 -1.68323 -0.00003 -0.00501 -0.00873 -0.01376 -1.69699 D103 1.02503 0.00001 -0.00203 0.00172 -0.00036 1.02467 D104 0.18795 0.00001 -0.00001 -0.00714 -0.00715 0.18079 D105 2.89621 0.00005 0.00297 0.00331 0.00624 2.90245 D106 1.64739 0.00005 0.00378 0.00578 0.00955 1.65694 D107 -1.09216 0.00001 0.00179 -0.00173 0.00005 -1.09211 D108 -0.19292 0.00002 -0.00051 0.00592 0.00539 -0.18753 D109 -2.93248 -0.00001 -0.00249 -0.00160 -0.00411 -2.93658 D110 -1.68475 -0.00017 -0.00767 -0.00928 -0.01693 -1.70168 D111 0.89858 -0.00017 -0.00547 -0.00626 -0.01173 0.88685 D112 0.30062 -0.00005 -0.00145 -0.00615 -0.00758 0.29304 D113 2.88395 -0.00005 0.00075 -0.00313 -0.00238 2.88157 D114 1.69310 0.00005 0.00180 0.00575 0.00752 1.70062 D115 -0.89451 0.00001 -0.00131 0.00169 0.00040 -0.89411 D116 -0.29687 -0.00003 -0.00294 0.00329 0.00038 -0.29650 D117 -2.88449 -0.00006 -0.00605 -0.00076 -0.00674 -2.89124 D118 -0.50121 -0.00001 -0.00400 -0.00605 -0.01010 -0.51131 D119 2.28968 0.00001 0.00032 0.00075 0.00110 2.29077 D120 -2.34742 -0.00008 -0.00642 -0.00614 -0.01262 -2.36004 D121 0.44347 -0.00006 -0.00211 0.00066 -0.00143 0.44204 D122 0.35855 -0.00006 0.00258 -0.01480 -0.01222 0.34632 D123 1.77013 0.00000 0.00455 -0.01106 -0.00650 1.76363 D124 0.50428 -0.00002 0.00358 0.00567 0.00929 0.51357 D125 -2.31417 0.00000 0.00017 -0.00006 0.00008 -2.31410 D126 2.35348 -0.00001 0.00549 0.00600 0.01156 2.36503 D127 -0.46498 0.00002 0.00208 0.00027 0.00234 -0.46264 D128 -0.34000 0.00019 0.00067 0.00026 0.00094 -0.33906 D129 -1.75536 0.00012 -0.00151 -0.00158 -0.00308 -1.75845 D130 -1.14153 -0.00027 -0.00859 -0.00549 -0.01403 -1.15555 D131 1.68375 -0.00027 -0.00320 0.00202 -0.00122 1.68253 D132 1.13571 -0.00001 0.00834 0.00821 0.01651 1.15222 D133 -1.67058 0.00000 0.00254 -0.00008 0.00248 -1.66810 D134 -0.49938 -0.00005 0.00052 -0.00361 -0.00308 -0.50247 D135 2.31532 0.00003 0.00077 0.00207 0.00290 2.31822 D136 -2.35094 -0.00016 -0.00270 -0.00543 -0.00814 -2.35907 D137 0.46377 -0.00008 -0.00245 0.00025 -0.00216 0.46161 D138 0.34746 0.00008 -0.00501 -0.00354 -0.00853 0.33893 D139 1.75738 0.00006 -0.00249 -0.00209 -0.00458 1.75280 D140 0.50609 -0.00001 0.00054 0.00529 0.00585 0.51194 D141 -2.28311 -0.00005 -0.00015 -0.00194 -0.00215 -2.28526 D142 2.34774 0.00006 0.00364 0.00590 0.00959 2.35734 D143 -0.44145 0.00002 0.00295 -0.00133 0.00159 -0.43986 D144 -0.35219 0.00006 -0.00417 0.01418 0.01001 -0.34218 D145 -1.77356 0.00003 -0.00527 0.01164 0.00638 -1.76719 D146 -0.44725 0.00005 0.00322 -0.00115 0.00208 -0.44517 D147 2.25885 -0.00004 0.00231 0.00058 0.00297 2.26183 D148 -2.28021 0.00006 -0.00140 -0.00260 -0.00402 -2.28423 D149 0.42590 -0.00004 -0.00230 -0.00087 -0.00313 0.42277 D150 0.36284 -0.00016 0.00203 0.00198 0.00402 0.36686 D151 1.79726 -0.00011 0.00141 0.00221 0.00357 1.80083 D152 0.44217 0.00006 0.00205 0.00449 0.00652 0.44869 D153 -2.25596 -0.00004 0.00000 0.00069 0.00069 -2.25527 D154 2.27565 0.00021 0.00363 0.00429 0.00792 2.28358 D155 -0.42247 0.00010 0.00158 0.00049 0.00209 -0.42038 D156 -0.36923 -0.00007 0.00806 0.00507 0.01311 -0.35613 D157 -1.79982 -0.00012 0.00328 0.00093 0.00416 -1.79566 D158 -1.12845 -0.00001 -0.00652 -0.00836 -0.01478 -1.14323 D159 1.66915 0.00002 -0.00351 0.00071 -0.00278 1.66637 D160 1.14936 -0.00019 0.00323 0.00190 0.00505 1.15441 D161 -1.67712 -0.00023 0.00136 -0.00530 -0.00398 -1.68110 D162 -1.02985 0.00023 -0.00337 0.00068 -0.00272 -1.03257 D163 1.63630 0.00020 -0.00187 0.00333 0.00146 1.63776 D164 1.01928 0.00021 0.00775 0.00318 0.01087 1.03015 D165 -1.64807 0.00024 0.00359 -0.00174 0.00182 -1.64626 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.858482 0.001800 NO RMS Displacement 0.103399 0.001200 NO Predicted change in Energy=-1.544636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.280384 0.438096 0.985143 2 16 0 1.029499 -0.348725 -1.790094 3 52 0 0.790254 -0.001283 4.936291 4 6 0 -0.477021 0.570667 -2.509855 5 48 0 3.523984 -0.144122 5.885321 6 6 0 -1.280063 -0.317169 -3.429059 7 48 0 -0.636449 2.409406 5.673392 8 8 0 -2.258381 -1.016625 -2.731955 9 48 0 -0.727875 -2.463723 5.094737 10 8 0 -1.128050 -0.438965 -4.652425 11 52 0 4.219272 0.306532 1.148844 12 52 0 -0.196381 3.005316 0.934646 13 1 0 -1.093947 0.956303 -1.697458 14 52 0 -0.292672 -2.150629 0.580110 15 1 0 -0.055556 1.398746 -3.086960 16 52 0 5.232388 2.157060 5.989510 17 1 0 -2.756294 -1.614388 -3.335409 18 52 0 5.149896 -2.482726 5.525727 19 48 0 4.688667 -2.110559 2.616697 20 48 0 4.772186 2.369874 3.062761 21 52 0 -3.427846 2.766976 5.096645 22 52 0 0.630969 4.980474 5.742820 23 52 0 0.462126 -5.058722 4.740475 24 52 0 -3.545367 -2.607729 4.514427 25 48 0 1.263941 4.536464 2.875724 26 48 0 -2.669818 2.403641 2.253618 27 48 0 -2.872558 -1.701655 1.777151 28 48 0 1.172165 -4.182687 2.002872 29 48 0 3.440264 4.369509 5.568181 30 48 0 3.291250 -4.506866 4.692673 31 52 0 4.080799 5.166715 2.768322 32 52 0 3.964534 -4.805333 1.813562 33 48 0 -4.329535 0.156670 4.300298 34 52 0 -4.669764 0.500456 1.355268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.895509 0.000000 3 Te 4.005603 6.739601 0.000000 4 C 3.914213 1.906028 7.574841 0.000000 5 Cd 5.420744 8.073185 2.897298 9.327269 0.000000 6 C 5.158633 2.832186 8.623519 1.509325 10.481722 7 Cd 5.435071 8.129349 2.896589 8.388797 4.886166 8 O 5.334406 3.484731 8.314271 2.396261 10.414147 9 Cd 5.416865 7.413669 2.897142 8.191476 4.907533 10 O 6.192896 3.585540 9.788511 2.456380 11.522693 11 Te 2.946383 4.386499 5.118366 5.959113 4.808402 12 Te 2.962094 4.491835 5.101593 4.227394 6.947608 13 H 3.619715 2.494133 6.962314 1.090550 8.946215 14 Te 3.056151 3.257739 4.976819 4.121568 6.836534 15 H 4.391994 2.431638 8.188287 1.093800 9.782402 16 Te 6.604306 9.190510 5.049779 10.361139 2.867915 17 H 6.258965 4.280436 9.143366 3.263601 11.252797 18 Te 6.642381 8.663306 5.050888 10.274045 2.870883 19 Cd 4.557851 5.992778 5.002718 7.755956 3.988392 20 Cd 4.498993 6.704379 4.998828 7.864183 3.980581 21 Te 6.670500 8.775119 5.047905 8.449260 7.577891 22 Te 6.609874 9.236016 5.049135 9.422350 5.886537 23 Te 6.707241 8.071822 5.071854 9.227096 5.902453 24 Te 6.709752 8.110455 5.076331 8.298041 7.610810 25 Cd 4.513445 6.759431 5.006143 6.911076 6.006109 26 Cd 4.590914 6.132868 4.995248 5.555072 7.618631 27 Cd 4.738433 5.457262 5.127146 5.411143 7.760072 28 Cd 4.732771 5.395017 5.122006 6.758617 6.075728 29 Cd 6.412903 9.067400 5.150307 9.748384 4.525533 30 Cd 6.499386 8.026950 5.158935 9.584239 4.528810 31 Te 5.777706 7.778796 6.498922 8.352038 6.183099 32 Te 5.948486 6.439109 6.550296 8.204921 6.204853 33 Cd 6.522319 8.128195 5.161558 7.835269 8.017514 34 Te 5.961975 6.564755 6.548837 5.702911 9.384794 6 7 8 9 10 6 C 0.000000 7 Cd 9.523816 0.000000 8 O 1.390072 9.220532 0.000000 9 Cd 8.807253 4.908216 8.105162 0.000000 10 O 1.238776 10.722751 2.302074 9.963280 0.000000 11 Te 7.182541 6.962158 7.666247 6.907869 7.924920 12 Te 5.590634 4.796299 5.819950 6.891969 6.629212 13 H 2.157501 7.526636 2.513670 7.613442 3.267991 14 Te 4.517738 6.844971 4.014942 4.546349 5.568400 15 H 2.135605 8.837570 3.288234 9.072533 2.641610 16 Te 11.715087 5.882759 11.926770 7.594537 12.666701 17 H 1.967437 10.091738 0.984579 8.712246 2.401526 18 Te 11.234866 7.578691 11.190234 5.893582 12.131956 19 Cd 8.682923 7.624326 8.835511 5.966937 9.458783 20 Cd 9.273276 6.005854 9.719876 7.598898 10.110711 21 Te 9.317326 2.872697 8.773270 5.886430 10.517200 22 Te 10.762919 2.867326 10.776611 7.594902 11.854349 23 Te 9.605146 7.605929 8.920590 2.876739 10.587605 24 Te 8.571887 5.914106 7.529807 2.880236 9.725129 25 Cd 8.353442 3.995348 8.642316 7.608809 9.335393 26 Cd 6.451902 3.978628 6.059986 5.961068 7.625673 27 Cd 5.617604 6.089475 4.602013 4.023281 6.780645 28 Cd 7.103628 7.758834 6.649149 4.015548 7.974925 29 Cd 11.189136 4.524673 11.418286 8.018141 12.184076 30 Cd 10.218268 8.013954 9.904812 4.526529 11.108956 31 Te 9.859987 6.188264 10.424583 9.314459 10.659420 32 Te 8.668016 9.387215 8.587241 6.186110 9.317112 33 Cd 8.322666 4.538622 7.424209 4.524328 9.526570 34 Te 5.920166 6.209502 4.982138 6.189383 7.036947 11 12 13 14 15 11 Te 0.000000 12 Te 5.179509 0.000000 13 H 6.062503 3.454280 0.000000 14 Te 5.169017 5.169017 3.934766 0.000000 15 H 6.116301 4.332923 1.790175 5.108982 0.000000 16 Te 5.280426 7.466104 10.027652 8.851219 10.531843 17 H 8.512167 6.791774 3.471993 4.657068 4.053972 18 Te 5.272867 8.931926 10.148246 7.361451 10.786146 19 Cd 2.866575 7.270844 7.839401 5.381731 8.206984 20 Cd 2.868131 5.442363 7.685661 7.228505 7.878405 21 Te 8.950829 5.274601 7.408473 7.376398 8.956327 22 Te 7.471698 5.263487 8.632904 8.852080 9.553277 23 Te 7.470068 8.941291 8.947004 5.131799 10.160494 24 Te 8.950402 7.452302 7.569630 5.125214 9.274250 25 Cd 5.441363 2.871365 6.268268 7.239482 6.865855 26 Cd 7.285462 2.866983 4.493235 5.403039 6.030419 27 Cd 7.397408 5.479719 4.722405 2.879288 6.419312 28 Cd 5.492478 7.394688 6.725840 2.880844 7.652849 29 Cd 6.053526 6.046144 9.219466 9.018196 9.795798 30 Cd 6.048864 9.095011 9.482086 5.942182 10.324731 31 Te 5.124770 5.131109 8.027998 8.801082 8.098849 32 Te 5.161192 8.893365 8.432790 5.166494 8.869433 33 Cd 9.112422 6.043621 6.861598 5.954804 8.624456 34 Te 8.893547 5.144162 4.723707 5.175718 6.467707 16 17 18 19 20 16 Te 0.000000 17 H 12.845115 0.000000 18 Te 4.663638 11.907208 0.000000 19 Cd 5.466633 9.544696 2.968787 0.000000 20 Cd 2.970342 10.653119 5.454960 4.503358 0.000000 21 Te 8.727477 9.526116 10.065840 9.788681 8.457830 22 Te 5.404219 11.720921 8.727382 8.747589 5.581006 23 Te 8.739737 9.351020 5.406253 5.573666 8.750736 24 Te 10.095943 7.951685 8.754768 8.464507 9.801303 25 Cd 5.577257 9.621510 8.449390 7.481896 4.127576 26 Cd 8.744287 6.883986 9.784233 8.640436 7.485938 27 Cd 9.915836 5.114627 8.889413 7.618673 8.756269 28 Cd 8.518867 7.108178 5.578774 4.127503 7.551131 29 Cd 2.878220 12.388635 7.062419 7.229180 3.471265 30 Cd 7.061000 10.458936 2.871530 3.464785 7.220758 31 Te 4.556340 11.401085 8.201232 7.304192 2.896037 32 Te 8.217111 9.047849 4.536491 2.903653 7.327782 33 Cd 9.913897 7.994733 9.916032 9.450017 9.448338 34 Te 11.057718 5.489662 11.077807 9.797389 9.775514 21 22 23 24 25 21 Te 0.000000 22 Te 4.668093 0.000000 23 Te 8.746445 10.090524 0.000000 24 Te 5.407425 8.748231 4.703028 0.000000 25 Cd 5.484199 2.969517 9.807538 8.766657 0.000000 26 Cd 2.964697 5.450669 8.466428 5.567017 4.517788 27 Cd 5.594287 8.523618 5.583127 2.960797 7.565158 28 Cd 8.889846 9.911792 2.960754 5.571671 8.763213 29 Cd 7.068337 2.880264 9.921993 9.929314 3.466061 30 Cd 9.910511 9.909063 2.882842 7.097735 9.444211 31 Te 8.219464 4.558909 11.024688 11.029473 2.888502 32 Te 11.079972 11.059554 4.571421 8.277847 9.782156 33 Cd 2.874180 7.067994 7.096061 2.881436 7.245618 34 Te 4.547238 8.210903 8.288569 4.572238 7.335530 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.137823 0.000000 28 Cd 7.629117 4.750396 0.000000 29 Cd 7.223854 9.543724 9.539170 0.000000 30 Cd 9.446610 7.373060 3.439570 8.920693 0.000000 31 Te 7.312340 9.823752 9.821272 2.980778 9.894680 32 Te 9.807017 7.508660 2.867203 9.927222 2.971813 33 Cd 3.463010 3.455781 7.374069 8.928903 8.943092 34 Te 2.903262 2.873538 7.515274 9.924251 9.979443 31 32 33 34 31 Te 0.000000 32 Te 10.018325 0.000000 33 Cd 9.908643 9.979825 0.000000 34 Te 10.017137 10.144581 2.984484 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.076511 -0.021912 2.380043 2 16 0 -1.149771 0.862793 4.919607 3 52 0 0.237675 -0.042807 -1.613164 4 6 0 -2.474519 -0.400625 5.450417 5 48 0 2.972426 0.822377 -2.021731 6 6 0 -3.673130 0.279579 6.065817 7 48 0 -0.281430 -2.813693 -2.278709 8 8 0 -4.620323 0.607708 5.102771 9 48 0 -1.811874 1.848282 -2.398379 10 8 0 -3.839708 0.531911 7.267128 11 52 0 2.676140 0.951464 2.775797 12 52 0 -0.777973 -2.897608 2.491081 13 1 0 -2.764733 -1.009731 4.593640 14 52 0 -2.338679 2.015734 2.114240 15 1 0 -1.986851 -1.023358 6.205918 16 52 0 5.215866 -0.878990 -1.476512 17 1 0 -5.383815 1.077036 5.510454 18 52 0 3.782637 3.554550 -1.674228 19 48 0 2.794861 3.282904 1.112203 20 48 0 4.182075 -0.997103 1.305620 21 52 0 -2.928252 -3.928366 -2.213731 22 52 0 1.614133 -4.898804 -1.748888 23 52 0 -1.477683 4.696871 -2.175929 24 52 0 -4.619206 1.204368 -2.403359 25 48 0 1.440014 -4.075287 1.098837 26 48 0 -2.958113 -3.146953 0.645977 27 48 0 -4.362619 0.742834 0.509967 28 48 0 -1.194419 4.274894 0.740877 29 48 0 4.039831 -3.480999 -1.115063 30 48 0 1.308812 5.002502 -1.503017 31 52 0 4.222721 -3.843508 1.837931 32 52 0 1.208973 5.699979 1.384062 33 48 0 -4.656044 -1.644291 -1.971556 34 52 0 -5.546325 -1.850766 0.869555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0114938 0.0113130 0.0081404 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3276.9866794646 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12143 LenP2D= 29873. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.128988524 A.U. after 18 cycles Convg = 0.3887D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12143 LenP2D= 29873. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000104949 0.000446508 -0.001446771 2 16 -0.000238072 -0.000244475 0.000465528 3 52 -0.000203359 -0.000150663 0.000969725 4 6 0.000225003 0.000889007 -0.000406934 5 48 0.000073476 -0.000042304 -0.000080344 6 6 0.000526149 -0.000448584 -0.000877737 7 48 -0.000023377 -0.000030918 -0.000112890 8 8 0.000142497 0.000277121 0.000377812 9 48 -0.000048372 0.000006412 -0.000137560 10 8 -0.000151767 0.000146471 0.000726648 11 52 0.000170945 -0.000090074 0.000167980 12 52 -0.000085899 -0.000103410 0.000110043 13 1 -0.000003286 -0.000345421 0.000075457 14 52 -0.000226719 -0.000582768 0.000562507 15 1 -0.000333235 -0.000116494 0.000119126 16 52 0.000031562 0.000168813 -0.000045821 17 1 0.000057649 0.000042916 -0.000112881 18 52 0.000069021 0.000007365 0.000092956 19 48 0.000070714 0.000147538 -0.000257104 20 48 -0.000006980 0.000290022 -0.000102244 21 52 -0.000121007 -0.000003431 -0.000022558 22 52 0.000157950 0.000140027 -0.000073641 23 52 -0.000206806 -0.000084978 -0.000130824 24 52 0.000069866 -0.000163551 -0.000029035 25 48 0.000185147 0.000056286 -0.000022059 26 48 0.000012048 -0.000130841 -0.000174149 27 48 -0.000287667 0.000568101 -0.000256655 28 48 -0.000066350 -0.000161616 -0.000012443 29 48 0.000074977 0.000080702 -0.000360778 30 48 0.000110283 -0.000130323 0.000835999 31 52 -0.000116290 -0.000191442 0.000618604 32 52 0.000277671 -0.000211355 -0.000700749 33 48 -0.000050288 0.000096108 0.000042107 34 52 0.000019465 -0.000130750 0.000198685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446771 RMS 0.000325605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000751510 RMS 0.000179378 Search for a local minimum. Step number 29 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 DE= -9.01D-05 DEPred=-1.54D-04 R= 5.83D-01 SS= 1.41D+00 RLast= 4.32D-01 DXNew= 5.0454D+00 1.2972D+00 Trust test= 5.83D-01 RLast= 4.32D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 ITU= 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00097 0.00145 0.00573 0.00708 0.01051 Eigenvalues --- 0.01202 0.01265 0.01348 0.01416 0.01458 Eigenvalues --- 0.01506 0.01714 0.01960 0.02284 0.02479 Eigenvalues --- 0.02540 0.02670 0.02739 0.02794 0.02908 Eigenvalues --- 0.03415 0.03469 0.03547 0.04183 0.04910 Eigenvalues --- 0.05197 0.05624 0.05738 0.05919 0.06002 Eigenvalues --- 0.06173 0.06389 0.06469 0.06584 0.06624 Eigenvalues --- 0.06655 0.06748 0.06932 0.06967 0.07029 Eigenvalues --- 0.07098 0.07186 0.07262 0.07380 0.07459 Eigenvalues --- 0.07541 0.07591 0.07668 0.07752 0.07807 Eigenvalues --- 0.07888 0.07963 0.08110 0.08155 0.08313 Eigenvalues --- 0.08340 0.08360 0.08416 0.08513 0.08711 Eigenvalues --- 0.09184 0.09321 0.09670 0.10041 0.10146 Eigenvalues --- 0.10666 0.10976 0.11254 0.11823 0.12014 Eigenvalues --- 0.12205 0.12407 0.12620 0.12751 0.12945 Eigenvalues --- 0.14181 0.15259 0.15472 0.15892 0.16036 Eigenvalues --- 0.16267 0.16611 0.17650 0.18706 0.19286 Eigenvalues --- 0.20652 0.23451 0.25387 0.27714 0.29401 Eigenvalues --- 0.34329 0.37383 0.38500 0.44442 0.55994 Eigenvalues --- 0.88765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.56243821D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.59943 0.94468 -0.15001 -1.67909 1.28499 Iteration 1 RMS(Cart)= 0.01708112 RMS(Int)= 0.00014542 Iteration 2 RMS(Cart)= 0.00021934 RMS(Int)= 0.00002994 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002994 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.47172 -0.00043 -0.00335 -0.00207 -0.00542 5.46630 R2 7.56949 0.00056 -0.04132 0.04226 0.00095 7.57044 R3 5.56786 0.00020 0.00284 -0.00097 0.00186 5.56971 R4 5.59755 -0.00004 0.00080 -0.00157 -0.00083 5.59672 R5 5.77529 0.00052 0.00525 -0.00141 0.00382 5.77911 R6 3.60187 -0.00011 -0.00056 -0.00067 -0.00123 3.60064 R7 5.47510 0.00015 0.00178 0.00019 0.00195 5.47705 R8 5.47376 0.00004 0.00144 0.00008 0.00154 5.47530 R9 5.47480 0.00006 0.00146 -0.00010 0.00134 5.47614 R10 2.85221 -0.00038 0.00040 0.00006 0.00046 2.85268 R11 2.06084 -0.00006 0.00046 -0.00038 0.00008 2.06092 R12 2.06698 -0.00028 -0.00001 0.00012 0.00012 2.06710 R13 5.41957 0.00015 -0.00008 0.00129 0.00121 5.42078 R14 5.42518 0.00011 -0.00019 0.00104 0.00084 5.42603 R15 2.62685 -0.00016 -0.00036 0.00152 0.00116 2.62802 R16 2.34095 -0.00075 0.00006 -0.00054 -0.00049 2.34046 R17 5.42861 0.00007 0.00033 0.00035 0.00070 5.42931 R18 5.41846 0.00015 -0.00021 0.00146 0.00126 5.41972 R19 1.86058 0.00002 0.00011 0.00051 0.00062 1.86120 R20 5.43625 0.00015 -0.00044 0.00184 0.00140 5.43765 R21 5.44286 0.00001 0.00051 0.00018 0.00068 5.44354 R22 5.41704 0.00007 -0.00077 0.00099 0.00023 5.41727 R23 5.41998 0.00010 -0.00024 0.00077 0.00053 5.42051 R24 5.42609 0.00011 0.00030 0.00095 0.00125 5.42734 R25 5.41781 0.00007 -0.00046 0.00077 0.00030 5.41811 R26 5.44107 0.00014 0.00038 0.00042 0.00081 5.44187 R27 5.44401 0.00015 -0.00024 0.00178 0.00153 5.44553 R28 5.61313 -0.00027 -0.00009 0.00026 0.00017 5.61331 R29 5.43905 0.00001 0.00017 0.00033 0.00050 5.43955 R30 5.61019 0.00059 0.00243 0.00078 0.00321 5.61340 R31 5.42641 -0.00002 0.00029 0.00024 0.00054 5.42694 R32 5.48711 0.00030 0.00092 -0.00102 -0.00009 5.48702 R33 5.47272 -0.00018 -0.00088 -0.00120 -0.00207 5.47065 R34 5.60246 0.00009 0.00066 0.00049 0.00115 5.60361 R35 5.43141 -0.00006 -0.00035 0.00069 0.00035 5.43176 R36 5.61157 -0.00029 0.00005 -0.00051 -0.00047 5.61111 R37 5.44291 0.00001 0.00027 0.00040 0.00066 5.44357 R38 5.59501 0.00031 0.00216 -0.00173 0.00041 5.59543 R39 5.44778 0.00015 0.00061 0.00154 0.00216 5.44994 R40 5.59510 0.00001 -0.00097 0.00133 0.00038 5.59547 R41 5.44512 0.00007 0.00065 0.00087 0.00153 5.44665 R42 5.45848 -0.00013 -0.00097 -0.00043 -0.00139 5.45708 R43 5.48637 -0.00003 -0.00029 -0.00150 -0.00179 5.48458 R44 5.43020 -0.00019 -0.00065 -0.00207 -0.00271 5.42749 R45 5.41823 0.00033 0.00063 -0.00001 0.00064 5.41887 A1 2.70223 0.00025 0.00277 -0.00133 0.00160 2.70383 A2 1.69869 -0.00011 -0.00778 0.00507 -0.00280 1.69588 A3 1.74769 -0.00010 -0.00122 0.00215 0.00115 1.74884 A4 1.15731 0.00039 0.00039 0.00222 0.00253 1.15984 A5 1.63318 -0.00001 0.00280 -0.00300 -0.00023 1.63296 A6 1.62170 -0.00001 0.00382 -0.00344 0.00039 1.62209 A7 1.54563 -0.00014 0.00289 -0.00366 -0.00076 1.54486 A8 2.13759 -0.00003 -0.00120 0.00080 -0.00027 2.13732 A9 2.07482 0.00007 -0.00018 0.00038 0.00024 2.07506 A10 2.06606 -0.00002 0.00010 -0.00013 0.00009 2.06615 A11 1.87480 0.00004 0.00159 -0.00122 0.00037 1.87517 A12 1.78550 -0.00009 0.00173 -0.00436 -0.00262 1.78288 A13 1.79260 -0.00008 0.00134 -0.00400 -0.00267 1.78993 A14 1.78370 -0.00003 0.00175 -0.00421 -0.00246 1.78124 A15 2.00690 0.00000 -0.00125 0.00292 0.00169 2.00859 A16 2.02040 0.00006 -0.00155 0.00339 0.00186 2.02226 A17 2.02123 0.00007 -0.00063 0.00245 0.00183 2.02307 A18 1.94633 -0.00069 -0.00045 -0.00130 -0.00176 1.94457 A19 1.91388 0.00002 -0.00133 0.00058 -0.00076 1.91312 A20 1.83367 0.00051 0.00300 -0.00012 0.00288 1.83655 A21 1.93982 0.00008 -0.00037 -0.00009 -0.00047 1.93936 A22 1.90606 0.00006 -0.00018 0.00030 0.00011 1.90617 A23 1.92123 0.00005 -0.00046 0.00065 0.00018 1.92142 A24 2.13460 -0.00003 0.00001 0.00074 0.00073 2.13533 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-0.42142 D156 -0.35613 0.00006 -0.00312 0.00425 0.00113 -0.35499 D157 -1.79566 -0.00001 -0.00094 0.00202 0.00108 -1.79459 D158 -1.14323 0.00038 0.00239 0.00212 0.00449 -1.13874 D159 1.66637 0.00038 0.00005 0.00219 0.00220 1.66856 D160 1.15441 -0.00010 0.00025 -0.00262 -0.00235 1.15205 D161 -1.68110 -0.00011 0.00174 -0.00316 -0.00138 -1.68248 D162 -1.03257 0.00012 0.00023 0.00307 0.00331 -1.02927 D163 1.63776 0.00012 -0.00149 0.00278 0.00130 1.63906 D164 1.03015 0.00035 0.00006 -0.00183 -0.00179 1.02836 D165 -1.64626 0.00040 0.00194 -0.00115 0.00079 -1.64546 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.145721 0.001800 NO RMS Displacement 0.017124 0.001200 NO Predicted change in Energy=-5.022277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.270216 0.430610 0.991803 2 16 0 1.020697 -0.360771 -1.779270 3 52 0 0.791993 -0.001320 4.945741 4 6 0 -0.475496 0.568564 -2.506043 5 48 0 3.532057 -0.140031 5.880148 6 6 0 -1.259778 -0.305674 -3.454418 7 48 0 -0.633827 2.413187 5.675222 8 8 0 -2.271374 -0.991275 -2.790613 9 48 0 -0.724837 -2.465249 5.106439 10 8 0 -1.069764 -0.428361 -4.672109 11 52 0 4.210610 0.301339 1.147807 12 52 0 -0.207494 2.996745 0.939542 13 1 0 -1.107260 0.935309 -1.696252 14 52 0 -0.303972 -2.161634 0.598572 15 1 0 -0.049508 1.409685 -3.060644 16 52 0 5.238979 2.163362 5.977133 17 1 0 -2.759731 -1.578450 -3.412521 18 52 0 5.158031 -2.479556 5.523258 19 48 0 4.686462 -2.116227 2.613036 20 48 0 4.770872 2.372718 3.051296 21 52 0 -3.427863 2.768090 5.107832 22 52 0 0.633687 4.985136 5.737273 23 52 0 0.465916 -5.061461 4.757625 24 52 0 -3.544894 -2.611040 4.537349 25 48 0 1.260125 4.535771 2.869833 26 48 0 -2.679183 2.396474 2.262764 27 48 0 -2.883088 -1.707481 1.796347 28 48 0 1.169255 -4.192675 2.015750 29 48 0 3.442437 4.372348 5.554650 30 48 0 3.295816 -4.507825 4.707413 31 52 0 4.075721 5.167759 2.759397 32 52 0 3.961850 -4.812924 1.816992 33 48 0 -4.329370 0.154083 4.322829 34 52 0 -4.682286 0.491772 1.377819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.892643 0.000000 3 Te 4.006106 6.738492 0.000000 4 C 3.911709 1.905376 7.580262 0.000000 5 Cd 5.416408 8.063642 2.898329 9.321523 0.000000 6 C 5.168352 2.830145 8.652459 1.509571 10.493962 7 Cd 5.430507 8.124146 2.897404 8.388134 4.890349 8 O 5.373201 3.501154 8.379463 2.395674 10.468358 9 Cd 5.412621 7.408691 2.897851 8.198541 4.911864 10 O 6.188153 3.569750 9.805689 2.457408 11.515642 11 Te 2.947366 4.379694 5.118872 5.948245 4.801071 12 Te 2.961656 4.491470 5.102646 4.223735 6.945012 13 H 3.623914 2.492974 6.971406 1.090591 8.948825 14 Te 3.058174 3.263738 4.976542 4.137878 6.833524 15 H 4.372937 2.433470 8.173203 1.093861 9.755357 16 Te 6.603562 9.182970 5.052258 10.351951 2.868556 17 H 6.298799 4.294403 9.217517 3.263297 11.314122 18 Te 6.642157 8.656424 5.053461 10.271189 2.871330 19 Cd 4.559113 5.984297 5.008116 7.749767 3.988987 20 Cd 4.501988 6.698518 5.005643 7.852603 3.981328 21 Te 6.669142 8.775627 5.050058 8.457273 7.582488 22 Te 6.608205 9.231843 5.051369 9.417466 5.889678 23 Te 6.707545 8.070642 5.074124 9.238199 5.906077 24 Te 6.708787 8.112213 5.077992 8.315075 7.615263 25 Cd 4.514360 6.756301 5.011361 6.902981 6.007229 26 Cd 4.591048 6.134293 4.999684 5.562285 7.622259 27 Cd 4.740111 5.462435 5.131849 5.430234 7.764561 28 Cd 4.736393 5.395158 5.127828 6.769137 6.077855 29 Cd 6.409011 9.058346 5.150205 9.736208 4.524992 30 Cd 6.503611 8.028155 5.160864 9.593043 4.528657 31 Te 5.782372 7.778002 6.502488 8.342123 6.181205 32 Te 5.951510 6.434682 6.556568 8.206039 6.207244 33 Cd 6.521316 8.131661 5.161446 7.852238 8.019587 34 Te 5.965319 6.574044 6.552933 5.726025 9.388587 6 7 8 9 10 6 C 0.000000 7 Cd 9.546431 0.000000 8 O 1.390687 9.270506 0.000000 9 Cd 8.845236 4.912324 8.180942 0.000000 10 O 1.238519 10.739259 2.302339 9.994393 0.000000 11 Te 7.174544 6.958876 7.694032 6.905318 7.892163 12 Te 5.596441 4.790508 5.837633 6.889416 6.630647 13 H 2.157416 7.533054 2.502901 7.614897 3.273641 14 Te 4.559043 6.841796 4.089864 4.537640 5.600960 15 H 2.135946 8.812707 3.282410 9.064901 2.648802 16 Te 11.716831 5.885866 11.967895 7.599293 12.646091 17 H 1.967632 10.150848 0.984905 8.803403 2.401095 18 Te 11.247786 7.583380 11.248622 5.897633 12.121812 19 Cd 8.686188 7.628765 8.881240 5.968335 9.436968 20 Cd 9.266436 6.008112 9.748722 7.604759 10.080182 21 Te 9.352044 2.873068 8.823589 5.890177 10.555812 22 Te 10.773350 2.867990 10.811185 7.599459 11.855924 23 Te 9.645371 7.610636 9.001949 2.877478 10.618089 24 Te 8.625822 5.917087 7.612131 2.880597 9.782867 25 Cd 8.353780 3.995326 8.663739 7.612933 9.324799 26 Cd 6.480932 3.978521 6.097522 5.961736 7.659138 27 Cd 5.671925 6.089725 4.682665 4.023552 6.838510 28 Cd 7.136646 7.764036 6.722204 4.015463 7.994419 29 Cd 11.187404 4.524244 11.448123 8.019963 12.165252 30 Cd 10.248268 8.017429 9.978984 4.527361 11.120960 31 Te 9.850761 6.186239 10.441356 9.317552 10.631079 32 Te 8.681501 9.392703 8.642228 6.188463 9.308596 33 Cd 8.373729 4.537571 7.493214 4.524113 9.585050 34 Te 5.974947 6.208826 5.038626 6.189344 7.106236 11 12 13 14 15 11 Te 0.000000 12 Te 5.179598 0.000000 13 H 6.063855 3.465041 0.000000 14 Te 5.171978 5.170536 3.937328 0.000000 15 H 6.090000 4.306414 1.790374 5.119466 0.000000 16 Te 5.277032 7.465650 10.033131 8.852052 10.498454 17 H 8.539079 6.810784 3.463412 4.739169 4.049454 18 Te 5.270251 8.932479 10.150690 7.361188 10.766987 19 Cd 2.866698 7.272817 7.838945 5.381873 8.188535 20 Cd 2.868410 5.443625 7.691411 7.233965 7.843425 21 Te 8.950582 5.272352 7.418884 7.375249 8.943296 22 Te 7.469640 5.261133 8.642297 8.852220 9.521237 23 Te 7.470820 8.942367 8.949227 5.128299 10.162024 24 Te 8.950910 7.451826 7.574724 5.120499 9.279733 25 Cd 5.440693 2.872026 6.278294 7.242946 6.830674 26 Cd 7.287110 2.867140 4.503305 5.402547 6.018938 27 Cd 7.401116 5.479293 4.726114 2.879716 6.429328 28 Cd 5.495392 7.398745 6.727385 2.881652 7.657780 29 Cd 6.048427 6.042641 9.224347 9.016165 9.756759 30 Cd 6.052743 9.098824 9.487978 5.945222 10.322346 31 Te 5.128105 5.135280 8.039262 8.807433 8.063095 32 Te 5.163853 8.896306 8.430951 5.168280 8.865843 33 Cd 9.112284 6.042948 6.871801 5.952854 8.626090 34 Te 8.897908 5.146915 4.735763 5.178554 6.481138 16 17 18 19 20 16 Te 0.000000 17 H 12.889769 0.000000 18 Te 4.665752 11.972932 0.000000 19 Cd 5.471500 9.593870 2.970484 0.000000 20 Cd 2.970434 10.681885 5.459400 4.511078 0.000000 21 Te 8.731296 9.588286 10.071144 9.794019 8.461969 22 Te 5.406353 11.760727 8.731387 8.753011 5.581711 23 Te 8.744564 9.449204 5.410025 5.575542 8.758494 24 Te 10.100709 8.055009 8.759578 8.467764 9.808066 25 Cd 5.578075 9.644216 8.452759 7.486975 4.127599 26 Cd 8.749181 6.929313 9.789199 8.645223 7.491707 27 Cd 9.921208 5.211926 8.896379 7.624443 8.763905 28 Cd 8.523756 7.192861 5.581014 4.127848 7.559655 29 Cd 2.878485 12.421315 7.063486 7.232033 3.468435 30 Cd 7.063485 10.544393 2.871815 3.469877 7.229134 31 Te 4.553394 11.416099 8.203155 7.311011 2.894943 32 Te 8.222311 9.109845 4.540029 2.903605 7.335630 33 Cd 9.916009 8.080909 9.919065 9.453196 9.452701 34 Te 11.062522 5.561420 11.083559 9.803104 9.782673 21 22 23 24 25 21 Te 0.000000 22 Te 4.669869 0.000000 23 Te 8.751344 10.095641 0.000000 24 Te 5.410562 8.752271 4.705282 0.000000 25 Cd 5.487310 2.969271 9.813327 8.771871 0.000000 26 Cd 2.965304 5.454218 8.469756 5.567619 4.523635 27 Cd 5.594054 8.525827 5.588755 2.960996 7.569463 28 Cd 8.896443 9.918104 2.960972 5.575234 8.770603 29 Cd 7.069251 2.880614 9.924298 9.931032 3.463732 30 Cd 9.914995 9.912813 2.883985 7.100847 9.450257 31 Te 8.220543 4.555074 11.029984 11.033793 2.887764 32 Te 11.086444 11.065588 4.575003 8.282502 9.788047 33 Cd 2.874365 7.069064 7.098289 2.882243 7.249334 34 Te 4.546229 8.213083 8.292494 4.572060 7.341136 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.135404 0.000000 28 Cd 7.634682 4.758762 0.000000 29 Cd 7.225983 9.544707 9.542054 0.000000 30 Cd 9.452316 7.382079 3.444797 8.921703 0.000000 31 Te 7.318155 9.829619 9.829460 2.974419 9.900502 32 Te 9.812107 7.516473 2.867542 9.930212 2.981815 33 Cd 3.463423 3.455469 7.379146 8.928165 8.945656 34 Te 2.902316 2.872105 7.522734 9.925519 9.986605 31 32 33 34 31 Te 0.000000 32 Te 10.025723 0.000000 33 Cd 9.910944 9.984723 0.000000 34 Te 10.023786 10.151539 2.985242 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.076313 -0.022508 2.376015 2 16 0 -1.133401 0.868950 4.916734 3 52 0 0.235678 -0.043100 -1.617871 4 6 0 -2.452493 -0.393653 5.461058 5 48 0 2.977512 0.805970 -2.020034 6 6 0 -3.629979 0.287070 6.115999 7 48 0 -0.301808 -2.812781 -2.277364 8 8 0 -4.614019 0.601782 5.185067 9 48 0 -1.804753 1.862518 -2.394272 10 8 0 -3.753654 0.549878 7.319978 11 52 0 2.683746 0.933285 2.770350 12 52 0 -0.795392 -2.893400 2.486966 13 1 0 -2.769100 -0.985818 4.601703 14 52 0 -2.327162 2.030630 2.110060 15 1 0 -1.952737 -1.033149 6.194421 16 52 0 5.210891 -0.911054 -1.479240 17 1 0 -5.365494 1.068879 5.617666 18 52 0 3.805180 3.533619 -1.674445 19 48 0 2.814607 3.269011 1.113479 20 48 0 4.179346 -1.026457 1.303937 21 52 0 -2.955819 -3.911262 -2.213482 22 52 0 1.582530 -4.909787 -1.750862 23 52 0 -1.451742 4.709772 -2.174247 24 52 0 -4.616129 1.234853 -2.400692 25 48 0 1.416807 -4.086306 1.097117 26 48 0 -2.981273 -3.128618 0.646561 27 48 0 -4.362465 0.766994 0.512083 28 48 0 -1.168497 4.287108 0.742683 29 48 0 4.016060 -3.504691 -1.117165 30 48 0 1.339774 4.997107 -1.509229 31 52 0 4.202311 -3.873398 1.828431 32 52 0 1.244324 5.695898 1.387976 33 48 0 -4.667793 -1.614945 -1.972550 34 52 0 -5.561491 -1.818406 0.868501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0114796 0.0113033 0.0081337 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3274.6269557687 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12138 LenP2D= 29854. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.129049679 A.U. after 14 cycles Convg = 0.3274D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12138 LenP2D= 29854. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000055406 0.000375945 -0.001413893 2 16 -0.000060095 -0.000233306 0.000477610 3 52 -0.000177471 -0.000151219 0.000949469 4 6 -0.000045687 0.000767174 -0.000462254 5 48 0.000030108 -0.000001522 -0.000067729 6 6 0.000107796 -0.000520411 -0.000326211 7 48 0.000013729 -0.000032116 -0.000087459 8 8 0.000249173 0.000220043 -0.000024098 9 48 -0.000029396 0.000049579 -0.000099633 10 8 -0.000078994 0.000230605 0.000531723 11 52 0.000122549 -0.000040269 0.000132400 12 52 -0.000043619 -0.000056554 0.000093693 13 1 0.000021196 -0.000328765 -0.000069930 14 52 -0.000233934 -0.000363659 0.000413064 15 1 -0.000138491 -0.000153643 0.000197886 16 52 -0.000032791 0.000105810 -0.000053738 17 1 0.000183009 0.000101746 0.000125401 18 52 -0.000029858 -0.000058402 0.000009804 19 48 0.000038203 0.000062409 -0.000175460 20 48 0.000022685 0.000077297 -0.000073577 21 52 -0.000083383 -0.000073195 -0.000044612 22 52 0.000127535 0.000041029 -0.000066519 23 52 -0.000067897 -0.000024634 -0.000140221 24 52 0.000088277 -0.000066147 -0.000021855 25 48 0.000007126 0.000006858 -0.000026117 26 48 0.000054131 -0.000056780 -0.000100331 27 48 -0.000197006 0.000411857 -0.000216835 28 48 0.000039121 -0.000174457 0.000021175 29 48 0.000009887 0.000032524 0.000051397 30 48 0.000117362 -0.000050317 0.000281460 31 52 0.000022472 0.000000518 0.000163194 32 52 0.000071111 -0.000060581 -0.000168325 33 48 -0.000026448 0.000063238 0.000069522 34 52 -0.000024994 -0.000100655 0.000120996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001413893 RMS 0.000249809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000660969 RMS 0.000117181 Search for a local minimum. Step number 30 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 DE= -6.12D-05 DEPred=-5.02D-05 R= 1.22D+00 SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D+00 3.0354D-01 Trust test= 1.22D+00 RLast= 1.01D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 ITU= 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00111 0.00182 0.00536 0.00705 0.00968 Eigenvalues --- 0.01141 0.01264 0.01365 0.01402 0.01452 Eigenvalues --- 0.01510 0.01602 0.01739 0.02276 0.02470 Eigenvalues --- 0.02534 0.02655 0.02719 0.02788 0.02906 Eigenvalues --- 0.03419 0.03467 0.03536 0.04165 0.04941 Eigenvalues --- 0.05179 0.05699 0.05737 0.05899 0.05993 Eigenvalues --- 0.06079 0.06395 0.06469 0.06578 0.06608 Eigenvalues --- 0.06643 0.06709 0.06788 0.06972 0.07016 Eigenvalues --- 0.07083 0.07246 0.07264 0.07340 0.07466 Eigenvalues --- 0.07551 0.07586 0.07628 0.07752 0.07801 Eigenvalues --- 0.07846 0.07889 0.08019 0.08159 0.08303 Eigenvalues --- 0.08352 0.08360 0.08410 0.08509 0.08674 Eigenvalues --- 0.09240 0.09330 0.09671 0.10098 0.10137 Eigenvalues --- 0.10387 0.10682 0.11296 0.11880 0.12081 Eigenvalues --- 0.12212 0.12415 0.12575 0.12809 0.13000 Eigenvalues --- 0.14233 0.15274 0.15433 0.15890 0.16063 Eigenvalues --- 0.16316 0.17149 0.17684 0.18729 0.19753 Eigenvalues --- 0.20848 0.23024 0.25224 0.27265 0.29079 Eigenvalues --- 0.33436 0.37301 0.38497 0.44538 0.56300 Eigenvalues --- 0.88276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.53159824D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71438 -0.55877 -0.66530 0.14980 0.35989 Iteration 1 RMS(Cart)= 0.03588167 RMS(Int)= 0.00055540 Iteration 2 RMS(Cart)= 0.00091569 RMS(Int)= 0.00005068 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00005068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.46630 -0.00047 -0.00785 -0.00585 -0.01370 5.45261 R2 7.57044 0.00057 -0.03338 0.04860 0.01529 7.58573 R3 5.56971 0.00012 0.00369 -0.00067 0.00298 5.57270 R4 5.59672 -0.00001 -0.00263 -0.00152 -0.00425 5.59247 R5 5.77911 0.00035 0.01016 -0.00015 0.00998 5.78909 R6 3.60064 -0.00007 -0.00166 0.00070 -0.00096 3.59968 R7 5.47705 0.00004 0.00524 -0.00253 0.00267 5.47972 R8 5.47530 -0.00003 0.00412 -0.00277 0.00139 5.47669 R9 5.47614 -0.00003 0.00378 -0.00254 0.00121 5.47736 R10 2.85268 -0.00044 -0.00021 0.00063 0.00042 2.85310 R11 2.06092 -0.00017 0.00038 -0.00033 0.00005 2.06097 R12 2.06710 -0.00027 -0.00025 -0.00014 -0.00039 2.06671 R13 5.42078 0.00008 0.00097 0.00031 0.00127 5.42205 R14 5.42603 0.00008 0.00039 0.00023 0.00060 5.42663 R15 2.62802 -0.00042 0.00093 0.00026 0.00119 2.62921 R16 2.34046 -0.00056 -0.00030 -0.00018 -0.00049 2.33997 R17 5.42931 0.00004 0.00070 -0.00014 0.00059 5.42990 R18 5.41972 0.00008 0.00101 0.00014 0.00116 5.42087 R19 1.86120 -0.00023 0.00067 0.00024 0.00091 1.86211 R20 5.43765 0.00009 0.00102 0.00094 0.00198 5.43962 R21 5.44354 -0.00003 0.00099 -0.00041 0.00057 5.44411 R22 5.41727 0.00002 0.00026 -0.00037 -0.00010 5.41718 R23 5.42051 0.00005 0.00066 -0.00038 0.00027 5.42077 R24 5.42734 0.00006 0.00190 0.00049 0.00239 5.42974 R25 5.41811 0.00004 0.00076 0.00097 0.00171 5.41982 R26 5.44187 0.00009 0.00139 0.00049 0.00189 5.44376 R27 5.44553 0.00011 0.00132 0.00096 0.00226 5.44780 R28 5.61331 -0.00003 0.00051 -0.00086 -0.00037 5.61294 R29 5.43955 -0.00005 0.00119 0.00043 0.00163 5.44118 R30 5.61340 0.00021 0.00333 -0.00107 0.00224 5.61564 R31 5.42694 -0.00005 0.00104 0.00042 0.00149 5.42843 R32 5.48702 0.00012 -0.00082 0.00046 -0.00035 5.48667 R33 5.47065 -0.00002 -0.00221 0.00042 -0.00177 5.46888 R34 5.60361 0.00005 -0.00017 -0.00082 -0.00100 5.60261 R35 5.43176 -0.00009 0.00015 0.00060 0.00075 5.43252 R36 5.61111 -0.00004 -0.00018 -0.00092 -0.00110 5.61000 R37 5.44357 -0.00005 0.00131 0.00051 0.00183 5.44541 R38 5.59543 0.00000 -0.00043 -0.00341 -0.00388 5.59154 R39 5.44994 0.00008 0.00338 0.00194 0.00535 5.45529 R40 5.59547 0.00004 -0.00265 -0.00023 -0.00287 5.59260 R41 5.44665 0.00000 0.00292 0.00083 0.00375 5.45040 R42 5.45708 0.00003 -0.00141 0.00132 -0.00006 5.45702 R43 5.48458 0.00002 -0.00279 0.00033 -0.00245 5.48213 R44 5.42749 -0.00014 -0.00443 -0.00122 -0.00562 5.42187 R45 5.41887 0.00010 -0.00043 0.00071 0.00029 5.41916 A1 2.70383 0.00009 0.00307 -0.00156 0.00163 2.70546 A2 1.69588 -0.00007 -0.00937 0.00210 -0.00741 1.68847 A3 1.74884 0.00001 -0.00005 0.00518 0.00547 1.75431 A4 1.15984 0.00019 0.00245 0.00304 0.00540 1.16525 A5 1.63296 0.00000 0.00241 -0.00346 -0.00108 1.63188 A6 1.62209 -0.00003 0.00405 -0.00312 0.00092 1.62302 A7 1.54486 -0.00010 0.00135 -0.00447 -0.00310 1.54177 A8 2.13732 0.00001 -0.00114 0.00112 0.00026 2.13759 A9 2.07506 0.00004 -0.00007 0.00063 0.00073 2.07578 A10 2.06615 -0.00004 -0.00032 -0.00061 -0.00067 2.06548 A11 1.87517 -0.00006 -0.00235 0.00150 -0.00086 1.87432 A12 1.78288 -0.00008 -0.00029 -0.00341 -0.00367 1.77922 A13 1.78993 -0.00005 -0.00079 -0.00330 -0.00410 1.78584 A14 1.78124 -0.00003 -0.00029 -0.00370 -0.00398 1.77725 A15 2.00859 0.00002 0.00007 0.00225 0.00233 2.01092 A16 2.02226 0.00003 -0.00003 0.00290 0.00289 2.02515 A17 2.02307 0.00006 0.00075 0.00205 0.00282 2.02589 A18 1.94457 -0.00066 -0.00515 -0.00082 -0.00590 1.93867 A19 1.91312 0.00006 -0.00398 0.00128 -0.00262 1.91050 A20 1.83655 0.00034 0.00735 -0.00053 0.00679 1.84334 A21 1.93936 0.00000 -0.00111 -0.00067 -0.00167 1.93769 A22 1.90617 0.00023 0.00170 0.00044 0.00213 1.90830 A23 1.92142 0.00004 0.00145 0.00032 0.00174 1.92316 A24 2.13533 -0.00001 0.00040 0.00009 0.00045 2.13578 A25 2.13445 -0.00001 0.00041 0.00005 0.00044 2.13489 A26 1.89811 0.00003 0.00123 -0.00009 0.00122 1.89933 A27 1.94287 -0.00046 -0.00248 -0.00131 -0.00379 1.93908 A28 2.20848 0.00010 0.00166 0.00086 0.00251 2.21099 A29 2.13182 0.00036 0.00083 0.00045 0.00128 2.13310 A30 2.13150 0.00001 0.00044 0.00024 0.00067 2.13217 A31 2.13563 -0.00001 0.00054 0.00015 0.00068 2.13631 A32 1.90000 0.00000 0.00031 -0.00037 -0.00002 1.89998 A33 1.93178 -0.00008 -0.00132 -0.00017 -0.00149 1.93028 A34 2.14578 0.00003 0.00119 -0.00033 0.00084 2.14662 A35 2.14660 -0.00005 0.00016 0.00040 0.00051 2.14711 A36 1.91294 0.00003 0.00084 0.00051 0.00142 1.91437 A37 1.80251 -0.00001 -0.00131 0.00142 0.00007 1.80258 A38 1.77043 -0.00001 -0.00018 0.00162 0.00140 1.77183 A39 1.81048 0.00008 0.00468 -0.00038 0.00435 1.81483 A40 1.76958 -0.00001 -0.00172 0.00092 -0.00087 1.76872 A41 1.81376 0.00004 -0.00230 0.00222 -0.00013 1.81363 A42 1.81577 0.00002 0.00308 -0.00145 0.00169 1.81746 A43 1.84819 -0.00002 -0.00129 0.00131 -0.00001 1.84818 A44 1.84527 0.00002 -0.00122 0.00288 0.00159 1.84686 A45 1.94387 0.00020 0.00534 0.00151 0.00691 1.95077 A46 1.50026 0.00005 -0.00064 0.00179 0.00114 1.50140 A47 1.81303 0.00004 -0.00020 0.00104 0.00083 1.81386 A48 1.26923 0.00001 -0.00006 0.00051 0.00046 1.26969 A49 1.50296 0.00006 -0.00114 0.00125 0.00009 1.50305 A50 1.81684 0.00002 0.00029 0.00083 0.00109 1.81793 A51 1.27147 0.00007 0.00193 -0.00043 0.00152 1.27298 A52 2.25268 -0.00007 -0.00381 0.00080 -0.00301 2.24966 A53 2.21640 -0.00001 0.00284 -0.00001 0.00286 2.21926 A54 1.76666 0.00008 0.00071 -0.00041 0.00028 1.76694 A55 2.25690 -0.00002 -0.00337 0.00024 -0.00315 2.25375 A56 2.19371 0.00011 0.00297 -0.00038 0.00262 2.19633 A57 1.77747 -0.00009 -0.00088 0.00049 -0.00037 1.77710 A58 1.49920 0.00003 -0.00129 0.00150 0.00024 1.49943 A59 1.81997 0.00000 -0.00094 0.00138 0.00043 1.82040 A60 1.26944 0.00000 0.00005 0.00046 0.00052 1.26996 A61 1.50738 0.00003 -0.00073 0.00136 0.00064 1.50802 A62 1.81191 0.00005 -0.00047 0.00101 0.00052 1.81243 A63 1.26702 0.00000 0.00038 0.00078 0.00121 1.26823 A64 1.51659 0.00003 -0.00056 0.00063 0.00006 1.51665 A65 1.80798 -0.00003 -0.00058 0.00106 0.00046 1.80843 A66 1.26030 0.00004 0.00209 -0.00036 0.00175 1.26205 A67 1.51940 0.00011 -0.00168 0.00246 0.00078 1.52018 A68 1.80555 0.00006 -0.00052 0.00111 0.00061 1.80616 A69 1.26525 -0.00006 -0.00078 -0.00020 -0.00099 1.26425 A70 2.24253 0.00000 -0.00263 0.00110 -0.00155 2.24097 A71 2.20162 0.00010 0.00414 -0.00028 0.00390 2.20552 A72 1.78187 -0.00010 -0.00172 -0.00008 -0.00182 1.78006 A73 2.25779 -0.00003 -0.00213 0.00105 -0.00113 2.25667 A74 2.20391 0.00012 0.00349 0.00057 0.00408 2.20799 A75 1.77270 -0.00008 -0.00120 -0.00089 -0.00207 1.77064 A76 2.13777 -0.00021 -0.00305 -0.00297 -0.00605 2.13172 A77 2.24107 0.00021 0.00131 0.00387 0.00521 2.24628 A78 1.80138 0.00003 0.00089 -0.00001 0.00088 1.80226 A79 2.14214 -0.00010 -0.00511 0.00089 -0.00425 2.13789 A80 2.23476 -0.00008 0.00244 -0.00174 0.00073 2.23549 A81 1.80498 0.00015 0.00169 0.00013 0.00181 1.80679 A82 2.43797 -0.00003 0.00160 -0.00064 0.00098 2.43895 A83 2.44482 0.00005 0.00189 -0.00132 0.00059 2.44542 A84 1.58977 -0.00003 0.00003 -0.00087 -0.00078 1.58899 A85 1.59394 0.00003 0.00029 0.00071 0.00106 1.59500 A86 2.44460 -0.00001 0.00184 -0.00093 0.00093 2.44553 A87 1.59654 -0.00010 0.00069 -0.00267 -0.00195 1.59459 D1 1.72941 0.00008 0.02117 0.01326 0.03434 1.76374 D2 -2.55355 0.00001 0.00786 0.00755 0.01551 -2.53804 D3 -0.37351 0.00001 0.00431 0.01082 0.01502 -0.35849 D4 1.66229 -0.00004 0.00394 0.00804 0.01208 1.67436 D5 2.03800 -0.00008 -0.01570 -0.00452 -0.02012 2.01788 D6 -2.15972 -0.00010 -0.01598 -0.00459 -0.02047 -2.18019 D7 -0.05910 -0.00007 -0.01551 -0.00502 -0.02044 -0.07953 D8 0.02508 0.00000 -0.00006 -0.00001 -0.00007 0.02501 D9 2.11054 -0.00002 -0.00034 -0.00008 -0.00042 2.11012 D10 -2.07202 0.00001 0.00013 -0.00051 -0.00039 -2.07241 D11 -2.11811 -0.00001 0.00012 -0.00045 -0.00033 -2.11844 D12 -0.03265 -0.00003 -0.00016 -0.00053 -0.00068 -0.03333 D13 2.06798 0.00000 0.00031 -0.00096 -0.00064 2.06733 D14 2.09955 0.00004 0.00014 0.00035 0.00048 2.10003 D15 -2.09818 0.00002 -0.00014 0.00028 0.00014 -2.09804 D16 0.00245 0.00005 0.00033 -0.00015 0.00017 0.00261 D17 -1.82687 -0.00001 0.00196 0.00253 0.00453 -1.82234 D18 2.58440 -0.00009 -0.00261 0.00202 -0.00057 2.58383 D19 0.91825 0.00006 0.00236 0.00012 0.00249 0.92074 D20 -0.95367 -0.00002 -0.00220 -0.00038 -0.00261 -0.95628 D21 2.58969 0.00003 0.00856 -0.00568 0.00293 2.59262 D22 0.71777 -0.00005 0.00399 -0.00619 -0.00217 0.71560 D23 -0.65722 0.00017 -0.00050 0.00710 0.00658 -0.65063 D24 -2.52914 0.00009 -0.00507 0.00660 0.00149 -2.52765 D25 -2.54762 0.00012 0.00787 -0.00064 0.00730 -2.54033 D26 1.85501 0.00009 0.00574 -0.00003 0.00581 1.86082 D27 0.96844 0.00003 0.00140 0.00005 0.00142 0.96986 D28 -0.91211 0.00000 -0.00073 0.00065 -0.00006 -0.91217 D29 -0.70894 0.00004 -0.00390 0.00604 0.00208 -0.70685 D30 -2.58948 0.00002 -0.00603 0.00665 0.00060 -2.58889 D31 2.53746 -0.00010 0.00510 -0.00675 -0.00163 2.53583 D32 0.65692 -0.00013 0.00297 -0.00614 -0.00312 0.65380 D33 -2.13804 0.00007 -0.00511 0.00066 -0.00465 -2.14269 D34 2.08066 -0.00016 -0.01006 -0.00305 -0.01330 2.06736 D35 1.03199 0.00011 0.00164 0.00296 0.00464 1.03663 D36 -1.03249 -0.00011 -0.00331 -0.00074 -0.00401 -1.03650 D37 2.65948 0.00006 0.00512 -0.00344 0.00170 2.66118 D38 0.59500 -0.00017 0.00017 -0.00715 -0.00695 0.58804 D39 -0.58310 0.00020 -0.00368 0.00892 0.00525 -0.57785 D40 -2.64759 -0.00003 -0.00863 0.00522 -0.00340 -2.65098 D41 -2.47069 0.00006 -0.07202 0.00674 -0.06522 -2.53591 D42 -0.31682 -0.00035 -0.07932 0.00624 -0.07317 -0.38998 D43 1.74883 -0.00008 -0.07568 0.00696 -0.06869 1.68015 D44 1.27992 0.00000 0.00231 -0.00008 0.00224 1.28216 D45 -1.30773 -0.00002 -0.00265 -0.00017 -0.00285 -1.31058 D46 -0.64452 0.00010 0.00339 0.00487 0.00824 -0.63627 D47 3.05102 0.00007 -0.00157 0.00478 0.00315 3.05417 D48 -3.08356 -0.00007 0.00175 -0.00531 -0.00349 -3.08705 D49 0.61198 -0.00010 -0.00322 -0.00540 -0.00858 0.60340 D50 1.31675 0.00002 0.00167 0.00029 0.00196 1.31872 D51 -1.26977 0.00002 -0.00129 0.00035 -0.00098 -1.27075 D52 -3.04620 -0.00009 0.00089 -0.00472 -0.00378 -3.04998 D53 0.65046 -0.00010 -0.00208 -0.00466 -0.00672 0.64374 D54 -0.60749 0.00007 0.00217 0.00581 0.00798 -0.59951 D55 3.08917 0.00006 -0.00079 0.00587 0.00504 3.09421 D56 1.34297 0.00000 0.00229 0.00202 0.00437 1.34734 D57 -1.34154 -0.00004 -0.00409 0.00026 -0.00380 -1.34533 D58 -0.57771 0.00010 0.00285 0.00708 0.00992 -0.56779 D59 3.02097 0.00006 -0.00353 0.00533 0.00175 3.02272 D60 -3.01087 -0.00005 0.00149 -0.00327 -0.00171 -3.01258 D61 0.58781 -0.00009 -0.00489 -0.00503 -0.00988 0.57793 D62 1.58917 -0.00024 0.01356 -0.00644 0.00710 1.59626 D63 -1.55589 -0.00025 0.01640 -0.00753 0.00885 -1.54705 D64 -0.54970 0.00014 0.02278 -0.00703 0.01577 -0.53393 D65 2.58842 0.00013 0.02562 -0.00813 0.01752 2.60594 D66 -2.67267 -0.00007 0.02054 -0.00730 0.01324 -2.65943 D67 0.46545 -0.00008 0.02338 -0.00839 0.01499 0.48045 D68 -1.03229 -0.00006 -0.00138 -0.00253 -0.00391 -1.03619 D69 0.20838 -0.00004 -0.00159 -0.00165 -0.00323 0.20514 D70 1.62047 -0.00005 0.00281 -0.00242 0.00040 1.62087 D71 2.86113 -0.00003 0.00260 -0.00154 0.00107 2.86221 D72 1.02807 0.00007 0.00077 0.00261 0.00339 1.03146 D73 -0.21510 -0.00001 -0.00086 0.00283 0.00195 -0.21315 D74 -1.62498 0.00006 -0.00342 0.00249 -0.00092 -1.62590 D75 -2.86815 -0.00003 -0.00505 0.00270 -0.00235 -2.87050 D76 -3.11247 0.00006 0.00158 -0.00040 0.00117 -3.11130 D77 0.03241 0.00006 -0.00113 0.00064 -0.00049 0.03192 D78 -1.03369 -0.00003 0.00046 -0.00265 -0.00223 -1.03592 D79 0.20577 -0.00002 0.00029 -0.00196 -0.00169 0.20408 D80 1.61816 -0.00003 0.00313 -0.00259 0.00053 1.61869 D81 2.85762 -0.00002 0.00296 -0.00190 0.00107 2.85868 D82 1.02283 0.00004 -0.00020 0.00237 0.00222 1.02505 D83 -0.21772 0.00004 -0.00046 0.00132 0.00086 -0.21686 D84 -1.62762 0.00004 -0.00284 0.00228 -0.00054 -1.62817 D85 -2.86818 0.00003 -0.00311 0.00123 -0.00190 -2.87008 D86 -1.07900 -0.00006 -0.00084 -0.00497 -0.00583 -1.08483 D87 0.15771 -0.00001 0.00126 -0.00532 -0.00406 0.15364 D88 1.65876 -0.00005 0.00463 -0.00341 0.00119 1.65995 D89 2.89546 0.00001 0.00673 -0.00376 0.00296 2.89843 D90 1.07321 -0.00001 0.00253 0.00109 0.00361 1.07683 D91 -0.16973 0.00004 0.00373 0.00078 0.00451 -0.16521 D92 -1.66432 -0.00005 -0.00321 -0.00027 -0.00351 -1.66782 D93 -2.90726 0.00000 -0.00202 -0.00058 -0.00261 -2.90986 D94 -1.66472 0.00000 0.00122 -0.00395 -0.00275 -1.66746 D95 1.08799 -0.00002 0.00042 -0.00253 -0.00212 1.08587 D96 0.17679 0.00001 0.00203 -0.00187 0.00015 0.17694 D97 2.92950 -0.00001 0.00124 -0.00045 0.00077 2.93027 D98 1.68552 0.00002 -0.00331 0.00354 0.00026 1.68578 D99 -1.04006 0.00005 0.00135 0.00215 0.00353 -1.03653 D100 -0.18017 0.00000 -0.00316 0.00161 -0.00151 -0.18169 D101 -2.90575 0.00004 0.00150 0.00022 0.00176 -2.90399 D102 -1.69683 -0.00004 0.00197 -0.00381 -0.00185 -1.69867 D103 1.02247 -0.00004 0.00091 -0.00121 -0.00030 1.02217 D104 0.18215 0.00000 -0.00019 -0.00156 -0.00178 0.18038 D105 2.90145 0.00000 -0.00125 0.00105 -0.00023 2.90122 D106 1.65758 0.00002 -0.00077 0.00239 0.00162 1.65920 D107 -1.09096 -0.00002 -0.00122 -0.00027 -0.00148 -1.09244 D108 -0.18835 0.00001 0.00087 0.00114 0.00205 -0.18631 D109 -2.93690 -0.00003 0.00043 -0.00152 -0.00105 -2.93795 D110 -1.70382 -0.00017 0.00125 -0.00674 -0.00550 -1.70932 D111 0.88383 -0.00010 -0.00070 -0.00467 -0.00540 0.87843 D112 0.29390 -0.00005 0.00167 -0.00187 -0.00021 0.29369 D113 2.88156 0.00001 -0.00028 0.00020 -0.00012 2.88144 D114 1.70127 0.00008 -0.00030 0.00267 0.00240 1.70367 D115 -0.89183 0.00008 0.00189 0.00440 0.00629 -0.88554 D116 -0.29827 -0.00001 -0.00065 -0.00122 -0.00188 -0.30015 D117 -2.89137 0.00000 0.00153 0.00051 0.00201 -2.88936 D118 -0.50923 -0.00001 0.00288 -0.00092 0.00198 -0.50725 D119 2.29038 0.00000 -0.00001 0.00007 0.00005 2.29043 D120 -2.35738 -0.00003 0.00287 -0.00132 0.00157 -2.35582 D121 0.44223 -0.00002 -0.00002 -0.00034 -0.00036 0.44186 D122 0.34941 -0.00005 -0.00086 -0.00418 -0.00505 0.34437 D123 1.76672 -0.00001 -0.00151 -0.00245 -0.00396 1.76276 D124 0.51303 -0.00002 -0.00113 0.00144 0.00028 0.51332 D125 -2.31468 0.00000 -0.00119 0.00029 -0.00089 -2.31557 D126 2.36393 -0.00003 -0.00075 0.00195 0.00117 2.36511 D127 -0.46378 -0.00001 -0.00081 0.00081 -0.00001 -0.46379 D128 -0.33309 0.00016 0.00655 -0.00015 0.00639 -0.32670 D129 -1.75267 0.00009 0.00732 -0.00110 0.00622 -1.74645 D130 -1.15496 -0.00014 0.00149 -0.00154 -0.00007 -1.15504 D131 1.68182 -0.00018 -0.00017 -0.00022 -0.00038 1.68144 D132 1.14668 -0.00010 -0.00635 0.00118 -0.00516 1.14152 D133 -1.66974 -0.00007 -0.00190 0.00009 -0.00182 -1.67156 D134 -0.50211 -0.00001 -0.00083 -0.00067 -0.00153 -0.50364 D135 2.31884 0.00006 0.00048 0.00166 0.00208 2.32092 D136 -2.35795 0.00000 -0.00027 -0.00154 -0.00182 -2.35977 D137 0.46300 0.00007 0.00104 0.00079 0.00179 0.46479 D138 0.33755 -0.00007 -0.00034 -0.00524 -0.00559 0.33196 D139 1.75131 -0.00004 -0.00141 -0.00396 -0.00532 1.74599 D140 0.51070 0.00000 -0.00035 0.00132 0.00100 0.51170 D141 -2.28558 -0.00004 -0.00075 -0.00071 -0.00140 -2.28697 D142 2.35557 0.00004 -0.00065 0.00179 0.00115 2.35672 D143 -0.44071 0.00000 -0.00105 -0.00023 -0.00125 -0.44196 D144 -0.34494 0.00005 0.00183 0.00433 0.00616 -0.33878 D145 -1.76974 0.00003 0.00236 0.00297 0.00529 -1.76445 D146 -0.44380 0.00002 0.00015 0.00182 0.00195 -0.44185 D147 2.26197 -0.00003 -0.00076 -0.00014 -0.00095 2.26103 D148 -2.28232 0.00007 0.00087 0.00087 0.00174 -2.28058 D149 0.42345 0.00002 -0.00003 -0.00110 -0.00116 0.42230 D150 0.36119 -0.00015 -0.00667 0.00136 -0.00531 0.35587 D151 1.79545 -0.00009 -0.00649 0.00156 -0.00490 1.79055 D152 0.44864 0.00006 -0.00120 0.00224 0.00103 0.44968 D153 -2.25571 -0.00006 -0.00009 -0.00075 -0.00088 -2.25659 D154 2.28293 0.00010 -0.00105 0.00261 0.00155 2.28448 D155 -0.42142 -0.00002 0.00006 -0.00039 -0.00036 -0.42179 D156 -0.35499 0.00006 -0.00167 0.00583 0.00417 -0.35082 D157 -1.79459 -0.00001 0.00020 0.00360 0.00382 -1.79076 D158 -1.13874 0.00010 0.00415 -0.00199 0.00210 -1.13664 D159 1.66856 0.00010 0.00273 0.00033 0.00300 1.67157 D160 1.15205 -0.00006 -0.00164 0.00029 -0.00129 1.15076 D161 -1.68248 -0.00009 -0.00150 -0.00208 -0.00350 -1.68598 D162 -1.02927 0.00009 0.00387 0.00122 0.00512 -1.02414 D163 1.63906 0.00007 0.00115 0.00196 0.00313 1.64219 D164 1.02836 0.00005 -0.00315 -0.00081 -0.00393 1.02443 D165 -1.64546 0.00011 0.00053 0.00034 0.00090 -1.64457 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.308468 0.001800 NO RMS Displacement 0.036073 0.001200 NO Predicted change in Energy=-4.557013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.245068 0.423066 1.000422 2 16 0 0.999703 -0.380677 -1.759885 3 52 0 0.795322 0.000164 4.966865 4 6 0 -0.480732 0.563518 -2.498348 5 48 0 3.546969 -0.134894 5.871686 6 6 0 -1.213307 -0.282393 -3.511879 7 48 0 -0.624810 2.420866 5.689806 8 8 0 -2.242490 -1.002296 -2.913309 9 48 0 -0.720985 -2.464447 5.133485 10 8 0 -0.971850 -0.359479 -4.723921 11 52 0 4.187977 0.294341 1.138210 12 52 0 -0.232675 2.986619 0.949860 13 1 0 -1.148409 0.877848 -1.695323 14 52 0 -0.336543 -2.174826 0.634085 15 1 0 -0.053061 1.437594 -2.997518 16 52 0 5.253359 2.170451 5.949671 17 1 0 -2.697623 -1.572388 -3.575756 18 52 0 5.169186 -2.476559 5.509233 19 48 0 4.673629 -2.122938 2.600592 20 48 0 4.764518 2.374819 3.027071 21 52 0 -3.422969 2.774612 5.140743 22 52 0 0.644331 4.993097 5.732126 23 52 0 0.468084 -5.062834 4.786497 24 52 0 -3.546139 -2.609455 4.588467 25 48 0 1.252347 4.532603 2.863092 26 48 0 -2.695693 2.389447 2.292478 27 48 0 -2.909855 -1.708750 1.842126 28 48 0 1.151831 -4.205547 2.038272 29 48 0 3.453076 4.379446 5.537396 30 48 0 3.300750 -4.510404 4.719126 31 52 0 4.066400 5.168309 2.736703 32 52 0 3.943826 -4.822163 1.818653 33 48 0 -4.332951 0.157205 4.375643 34 52 0 -4.711285 0.487047 1.435631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.885394 0.000000 3 Te 4.014198 6.740621 0.000000 4 C 3.903781 1.904867 7.594411 0.000000 5 Cd 5.416575 8.049214 2.899742 9.314914 0.000000 6 C 5.186728 2.824280 8.718000 1.509794 10.522988 7 Cd 5.429362 8.123151 2.898140 8.397402 4.895787 8 O 5.432496 3.496943 8.504726 2.393273 10.556815 9 Cd 5.411590 7.404148 2.898492 8.214083 4.918047 10 O 6.188312 3.559913 9.857158 2.458922 11.521157 11 Te 2.948944 4.361158 5.123987 5.924007 4.795928 12 Te 2.959406 4.494458 5.109991 4.221740 6.946504 13 H 3.633538 2.490469 6.995224 1.090617 8.962804 14 Te 3.063453 3.276525 4.978421 4.163106 6.831943 15 H 4.324111 2.438475 8.137404 1.093656 9.700295 16 Te 6.604152 9.167284 5.054716 10.335911 2.869228 17 H 6.361451 4.288098 9.362155 3.261519 11.415580 18 Te 6.643486 8.638135 5.055592 10.260847 2.871647 19 Cd 4.560451 5.962127 5.014786 7.731990 3.990205 20 Cd 4.505904 6.684425 5.015606 7.830946 3.984084 21 Te 6.668028 8.782627 5.051908 8.479469 7.588119 22 Te 6.605686 9.226807 5.053494 9.414225 5.894156 23 Te 6.710676 8.065998 5.076767 9.253380 5.911155 24 Te 6.710135 8.119956 5.079525 8.347899 7.621173 25 Cd 4.511970 6.751004 5.017742 6.892186 6.008532 26 Cd 4.589733 6.144198 5.004818 5.584987 7.625867 27 Cd 4.745155 5.479316 5.139330 5.468414 7.772062 28 Cd 4.744458 5.392473 5.137291 6.781604 6.082923 29 Cd 6.411892 9.051415 5.154344 9.726732 4.527674 30 Cd 6.511046 8.020415 5.165634 9.598762 4.531457 31 Te 5.787219 7.772720 6.510245 8.323837 6.182385 32 Te 5.955269 6.418769 6.563471 8.198705 6.209272 33 Cd 6.525112 8.146852 5.164628 7.890274 8.025995 34 Te 5.972574 6.601488 6.559679 5.777509 9.394900 6 7 8 9 10 6 C 0.000000 7 Cd 9.608587 0.000000 8 O 1.391318 9.399389 0.000000 9 Cd 8.930066 4.917828 8.318879 0.000000 10 O 1.238260 10.784084 2.303488 10.082772 0.000000 11 Te 7.150513 6.957158 7.710187 6.904422 7.836828 12 Te 5.617401 4.789669 5.905495 6.888780 6.628314 13 H 2.156443 7.562751 2.493079 7.614871 3.276363 14 Te 4.641018 6.838406 4.194218 4.525072 5.692744 15 H 2.137543 8.761468 3.279291 9.043520 2.655957 16 Te 11.719862 5.889236 12.033557 7.605342 12.612666 17 H 1.967578 10.300159 0.985387 8.975174 2.401609 18 Te 11.266369 7.588660 11.315724 5.902156 12.120718 19 Cd 8.683659 7.633011 8.915808 5.969425 9.414335 20 Cd 9.249489 6.011417 9.787297 7.612241 10.022982 21 Te 9.439055 2.873379 8.973645 5.894787 10.636828 22 Te 10.804316 2.868603 10.909721 7.605092 11.857109 23 Te 9.723310 7.616833 9.117137 2.878524 10.707148 24 Te 8.744880 5.920408 7.781973 2.880897 9.920178 25 Cd 8.360854 3.996682 8.730165 7.616261 9.297434 26 Cd 6.559478 3.978867 6.229729 5.960795 7.730335 27 Cd 5.794665 6.089319 4.853722 4.024335 6.977777 28 Cd 7.196471 7.771711 6.804439 4.014873 8.064088 29 Cd 11.198091 4.526413 11.524626 8.026506 12.138039 30 Cd 10.295740 8.024634 10.064214 4.531224 11.164965 31 Te 9.830068 6.186817 10.478601 9.323228 10.564152 32 Te 8.695983 9.397858 8.674870 6.189297 9.321196 33 Cd 8.493434 4.538887 7.670937 4.526995 9.714218 34 Te 6.107842 6.207813 5.217889 6.189341 7.255347 11 12 13 14 15 11 Te 0.000000 12 Te 5.179382 0.000000 13 H 6.070124 3.504637 0.000000 14 Te 5.179017 5.172139 3.924805 0.000000 15 H 6.033049 4.244236 1.791316 5.130155 0.000000 16 Te 5.273043 7.467316 10.054820 8.853468 10.428201 17 H 8.550886 6.880532 3.455394 4.864195 4.048217 18 Te 5.267495 8.933885 10.152324 7.360106 10.721813 19 Cd 2.866646 7.273534 7.832990 5.382533 8.146031 20 Cd 2.868550 5.446195 7.713924 7.241994 7.770659 21 Te 8.949777 5.271283 7.450043 7.371087 8.909275 22 Te 7.465909 5.259768 8.678490 8.850495 9.451701 23 Te 7.473080 8.944525 8.939729 5.121575 10.154706 24 Te 8.952812 7.452150 7.576042 5.111511 9.280483 25 Cd 5.436543 2.873292 6.316645 7.244491 6.754992 26 Cd 7.287435 2.868047 4.536692 5.398930 5.989456 27 Cd 7.408583 5.478132 4.723001 2.880716 6.440723 28 Cd 5.502480 7.404643 6.713549 2.882850 7.658720 29 Cd 6.048222 6.047330 9.259971 9.020096 9.684640 30 Cd 6.057699 9.104824 9.485433 5.947469 10.304045 31 Te 5.130840 5.141461 8.077446 8.816379 7.985580 32 Te 5.167323 8.898036 8.412432 5.170411 8.851846 33 Cd 9.116248 6.045976 6.893277 5.950537 8.620925 34 Te 8.906316 5.151871 4.759168 5.183282 6.500415 16 17 18 19 20 16 Te 0.000000 17 H 12.959966 0.000000 18 Te 4.668595 12.051607 0.000000 19 Cd 5.475913 9.632535 2.971670 0.000000 20 Cd 2.970240 10.717337 5.464500 4.518846 0.000000 21 Te 8.734875 9.767286 10.076493 9.797615 8.465364 22 Te 5.409047 11.870591 8.736117 8.756695 5.581097 23 Te 8.750557 9.598551 5.414012 5.577434 8.767759 24 Te 10.106015 8.273453 8.764836 8.470709 9.815699 25 Cd 5.578066 9.712463 8.454114 7.488010 4.125319 26 Cd 8.752739 7.080417 9.791928 8.646586 7.496305 27 Cd 9.927648 5.423752 8.905510 7.632565 8.773576 28 Cd 8.530822 7.298570 5.583557 4.129954 7.571687 29 Cd 2.879348 12.502198 7.067576 7.238478 3.469890 30 Cd 7.068292 10.649765 2.872603 3.474619 7.239611 31 Te 4.551833 11.447102 8.206526 7.317755 2.894005 32 Te 8.226594 9.152570 4.541337 2.903421 7.343730 33 Cd 9.921091 8.300032 9.925338 9.458770 9.460465 34 Te 11.068177 5.780147 11.090577 9.810492 9.792201 21 22 23 24 25 21 Te 0.000000 22 Te 4.670583 0.000000 23 Te 8.757360 10.101832 0.000000 24 Te 5.413719 8.755957 4.708744 0.000000 25 Cd 5.489700 2.968686 9.817686 8.775612 0.000000 26 Cd 2.964776 5.455817 8.471487 5.566313 4.528326 27 Cd 5.589695 8.525203 5.597291 2.959479 7.571049 28 Cd 8.903748 9.925581 2.958917 5.578702 8.777567 29 Cd 7.071974 2.881585 9.931297 9.936508 3.466780 30 Cd 9.922582 9.919640 2.886817 7.107079 9.456045 31 Te 8.221912 4.551243 11.037473 11.039627 2.887730 32 Te 11.091300 11.069836 4.576767 8.286586 9.790125 33 Cd 2.874763 7.071014 7.104051 2.884228 7.254479 34 Te 4.540987 8.212611 8.297912 4.570150 7.346364 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.128426 0.000000 28 Cd 7.639502 4.771767 0.000000 29 Cd 7.231662 9.550290 9.552051 0.000000 30 Cd 9.458007 7.395811 3.449315 8.928729 0.000000 31 Te 7.324296 9.836785 9.841325 2.973609 9.909274 32 Te 9.814022 7.527738 2.867697 9.936774 2.987220 33 Cd 3.464548 3.453360 7.387809 8.933039 8.954214 34 Te 2.901021 2.869131 7.533906 9.931365 9.997428 31 32 33 34 31 Te 0.000000 32 Te 10.033313 0.000000 33 Cd 9.916974 9.991863 0.000000 34 Te 10.032684 10.160973 2.982550 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.075160 -0.023896 2.373683 2 16 0 -1.102734 0.880933 4.913541 3 52 0 0.231873 -0.043052 -1.628709 4 6 0 -2.404995 -0.386399 5.484948 5 48 0 2.978484 0.798693 -2.023803 6 6 0 -3.531698 0.290272 6.228005 7 48 0 -0.315901 -2.813963 -2.277718 8 8 0 -4.562525 0.642088 5.362334 9 48 0 -1.807248 1.870933 -2.390223 10 8 0 -3.581773 0.522867 7.443193 11 52 0 2.690433 0.923255 2.761847 12 52 0 -0.803741 -2.889997 2.486436 13 1 0 -2.780591 -0.936135 4.621141 14 52 0 -2.323809 2.038768 2.102134 15 1 0 -1.878802 -1.063570 6.163655 16 52 0 5.206599 -0.927385 -1.486568 17 1 0 -5.281168 1.107523 5.850094 18 52 0 3.813707 3.524436 -1.678718 19 48 0 2.823065 3.262890 1.110734 20 48 0 4.180126 -1.043290 1.298256 21 52 0 -2.973401 -3.904520 -2.209280 22 52 0 1.563146 -4.916505 -1.751048 23 52 0 -1.443877 4.718159 -2.173041 24 52 0 -4.620263 1.249260 -2.395701 25 48 0 1.405927 -4.089783 1.095864 26 48 0 -2.994173 -3.117554 0.649067 27 48 0 -4.367418 0.773454 0.514315 28 48 0 -1.158155 4.297460 0.741846 29 48 0 4.004576 -3.518963 -1.126691 30 48 0 1.353282 4.998138 -1.516362 31 52 0 4.194913 -3.890295 1.817496 32 52 0 1.261452 5.694946 1.386999 33 48 0 -4.679560 -1.603026 -1.971767 34 52 0 -5.572759 -1.806263 0.866629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0114518 0.0112842 0.0081275 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3270.1168777745 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12131 LenP2D= 29808. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.129107725 A.U. after 14 cycles Convg = 0.4833D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12131 LenP2D= 29808. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000052454 0.000132486 -0.001346229 2 16 0.000151572 -0.000138548 0.000594361 3 52 -0.000125476 -0.000120126 0.000935636 4 6 -0.000262682 0.000294989 -0.000727163 5 48 -0.000078746 0.000034516 -0.000084437 6 6 -0.000398356 -0.000537830 0.000587651 7 48 0.000080827 -0.000085612 -0.000066859 8 8 0.000225137 -0.000007238 -0.000918300 9 48 0.000030099 0.000096194 -0.000053118 10 8 -0.000057809 0.000301011 0.000405492 11 52 0.000061550 -0.000024936 0.000129554 12 52 -0.000087056 0.000029552 0.000140168 13 1 0.000098132 -0.000083270 -0.000178733 14 52 -0.000140695 0.000078953 0.000125878 15 1 0.000077166 -0.000153144 0.000295309 16 52 -0.000103493 0.000113178 -0.000012832 17 1 0.000259032 0.000200099 0.000541190 18 52 -0.000109348 -0.000125166 -0.000035755 19 48 0.000016731 0.000053698 -0.000091552 20 48 0.000027030 -0.000059796 -0.000036043 21 52 -0.000058675 -0.000115692 0.000009056 22 52 0.000141657 -0.000046159 -0.000007935 23 52 0.000110529 0.000022415 -0.000044960 24 52 0.000025435 0.000076798 0.000074061 25 48 -0.000048892 -0.000006671 -0.000029965 26 48 0.000174176 0.000120725 -0.000062577 27 48 0.000063797 0.000032062 -0.000233290 28 48 0.000062565 -0.000085662 -0.000016935 29 48 -0.000069232 -0.000061525 0.000059968 30 48 -0.000020850 0.000070155 -0.000045182 31 52 0.000034850 0.000047403 -0.000002155 32 52 -0.000040337 -0.000008221 0.000082756 33 48 0.000092467 -0.000046103 0.000311677 34 52 -0.000183559 0.000001465 -0.000298737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346229 RMS 0.000261735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000616596 RMS 0.000114713 Search for a local minimum. Step number 31 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 DE= -5.80D-05 DEPred=-4.56D-05 R= 1.27D+00 SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D+00 4.4148D-01 Trust test= 1.27D+00 RLast= 1.47D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 ITU= 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00097 0.00239 0.00474 0.00713 0.00790 Eigenvalues --- 0.01082 0.01261 0.01321 0.01399 0.01456 Eigenvalues --- 0.01509 0.01568 0.01737 0.02269 0.02463 Eigenvalues --- 0.02530 0.02635 0.02712 0.02801 0.02909 Eigenvalues --- 0.03420 0.03472 0.03527 0.04173 0.04929 Eigenvalues --- 0.05163 0.05686 0.05736 0.05870 0.05983 Eigenvalues --- 0.06089 0.06408 0.06469 0.06594 0.06628 Eigenvalues --- 0.06652 0.06693 0.06900 0.06974 0.07043 Eigenvalues --- 0.07160 0.07245 0.07273 0.07352 0.07478 Eigenvalues --- 0.07557 0.07588 0.07620 0.07754 0.07830 Eigenvalues --- 0.07879 0.07891 0.08021 0.08161 0.08310 Eigenvalues --- 0.08364 0.08401 0.08469 0.08566 0.08775 Eigenvalues --- 0.09249 0.09354 0.09683 0.10049 0.10119 Eigenvalues --- 0.10366 0.10696 0.11415 0.11984 0.12132 Eigenvalues --- 0.12245 0.12491 0.12658 0.12922 0.13199 Eigenvalues --- 0.14463 0.15297 0.15441 0.15900 0.16111 Eigenvalues --- 0.16464 0.17244 0.17873 0.18764 0.19815 Eigenvalues --- 0.21956 0.23007 0.25775 0.28605 0.29072 Eigenvalues --- 0.33645 0.37291 0.38548 0.44834 0.57197 Eigenvalues --- 0.88355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.29166691D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27992 0.49857 -0.20321 -1.02674 0.45146 Iteration 1 RMS(Cart)= 0.04161566 RMS(Int)= 0.00114884 Iteration 2 RMS(Cart)= 0.00181552 RMS(Int)= 0.00007117 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00007116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007116 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.45261 -0.00055 -0.00630 -0.00788 -0.01418 5.43842 R2 7.58573 0.00056 0.08480 0.05540 0.14006 7.72579 R3 5.57270 0.00005 -0.00472 0.00057 -0.00409 5.56860 R4 5.59247 0.00010 -0.00354 -0.00006 -0.00354 5.58892 R5 5.78909 -0.00001 -0.00547 -0.00037 -0.00577 5.78332 R6 3.59968 0.00006 -0.00208 0.00062 -0.00146 3.59821 R7 5.47972 -0.00012 -0.00221 -0.00285 -0.00497 5.47475 R8 5.47669 -0.00014 -0.00212 -0.00303 -0.00506 5.47164 R9 5.47736 -0.00012 -0.00189 -0.00251 -0.00432 5.47304 R10 2.85310 -0.00040 0.00054 -0.00002 0.00052 2.85361 R11 2.06097 -0.00021 -0.00034 -0.00020 -0.00054 2.06043 R12 2.06671 -0.00023 0.00098 -0.00046 0.00052 2.06723 R13 5.42205 0.00001 0.00090 0.00108 0.00198 5.42404 R14 5.42663 0.00003 0.00043 0.00117 0.00161 5.42823 R15 2.62921 -0.00062 0.00258 -0.00011 0.00247 2.63168 R16 2.33997 -0.00043 -0.00057 -0.00046 -0.00103 2.33894 R17 5.42990 0.00000 -0.00030 0.00069 0.00040 5.43030 R18 5.42087 0.00000 0.00112 0.00091 0.00203 5.42291 R19 1.86211 -0.00060 0.00094 -0.00046 0.00049 1.86260 R20 5.43962 0.00001 0.00148 0.00172 0.00318 5.44280 R21 5.44411 -0.00004 -0.00053 0.00020 -0.00033 5.44378 R22 5.41718 -0.00006 0.00162 -0.00071 0.00092 5.41810 R23 5.42077 0.00000 0.00098 -0.00023 0.00076 5.42154 R24 5.42974 0.00000 0.00142 0.00062 0.00204 5.43178 R25 5.41982 -0.00007 0.00183 -0.00064 0.00120 5.42102 R26 5.44376 -0.00005 0.00141 -0.00080 0.00063 5.44440 R27 5.44780 0.00004 0.00191 0.00128 0.00320 5.45100 R28 5.61294 0.00005 -0.00319 0.00129 -0.00187 5.61107 R29 5.44118 -0.00012 0.00225 -0.00011 0.00208 5.44326 R30 5.61564 -0.00003 -0.00092 0.00112 0.00023 5.61587 R31 5.42843 -0.00010 0.00218 -0.00010 0.00202 5.43046 R32 5.48667 0.00001 -0.00082 0.00017 -0.00067 5.48600 R33 5.46888 0.00002 -0.00240 0.00027 -0.00215 5.46673 R34 5.60261 0.00019 -0.00295 0.00153 -0.00140 5.60122 R35 5.43252 -0.00014 0.00273 -0.00039 0.00226 5.43478 R36 5.61000 0.00005 -0.00354 0.00104 -0.00248 5.60753 R37 5.44541 -0.00015 0.00249 -0.00021 0.00222 5.44762 R38 5.59154 -0.00008 -0.00413 -0.00167 -0.00579 5.58575 R39 5.45529 -0.00009 0.00392 0.00135 0.00520 5.46050 R40 5.59260 0.00028 -0.00146 0.00261 0.00119 5.59380 R41 5.45040 -0.00015 0.00281 -0.00003 0.00271 5.45311 R42 5.45702 0.00004 -0.00145 0.00095 -0.00052 5.45650 R43 5.48213 0.00017 -0.00245 0.00055 -0.00190 5.48023 R44 5.42187 0.00008 -0.00385 -0.00141 -0.00527 5.41660 R45 5.41916 -0.00004 0.00044 0.00011 0.00053 5.41970 A1 2.70546 -0.00028 -0.00332 -0.00423 -0.00749 2.69797 A2 1.68847 0.00009 0.00968 0.00377 0.01343 1.70190 A3 1.75431 0.00021 0.00515 0.00635 0.01140 1.76571 A4 1.16525 -0.00026 0.00363 0.00034 0.00402 1.16926 A5 1.63188 -0.00001 -0.00598 -0.00364 -0.00963 1.62225 A6 1.62302 -0.00004 -0.00655 -0.00327 -0.00983 1.61318 A7 1.54177 -0.00002 -0.00720 -0.00441 -0.01162 1.53015 A8 2.13759 0.00001 0.00166 0.00099 0.00233 2.13992 A9 2.07578 0.00002 0.00075 0.00066 0.00109 2.07687 A10 2.06548 -0.00002 -0.00003 -0.00052 -0.00088 2.06460 A11 1.87432 -0.00015 0.00026 -0.00164 -0.00138 1.87293 A12 1.77922 -0.00005 -0.00638 -0.00463 -0.01097 1.76824 A13 1.78584 -0.00002 -0.00594 -0.00454 -0.01044 1.77540 A14 1.77725 -0.00006 -0.00677 -0.00523 -0.01198 1.76528 A15 2.01092 0.00002 0.00429 0.00320 0.00718 2.01811 A16 2.02515 0.00002 0.00546 0.00368 0.00882 2.03397 A17 2.02589 0.00005 0.00359 0.00290 0.00616 2.03204 A18 1.93867 -0.00026 -0.00122 0.00044 -0.00078 1.93789 A19 1.91050 0.00002 0.00330 0.00153 0.00485 1.91535 A20 1.84334 -0.00001 -0.00170 -0.00059 -0.00230 1.84104 A21 1.93769 -0.00008 0.00072 -0.00030 0.00043 1.93811 A22 1.90830 0.00038 -0.00145 -0.00061 -0.00207 1.90623 A23 1.92316 -0.00005 0.00020 -0.00048 -0.00028 1.92288 A24 2.13578 0.00000 0.00034 0.00033 0.00076 2.13655 A25 2.13489 -0.00002 0.00066 0.00037 0.00109 2.13598 A26 1.89933 0.00002 -0.00089 0.00012 -0.00091 1.89842 A27 1.93908 0.00020 -0.00307 -0.00002 -0.00309 1.93599 A28 2.21099 -0.00033 0.00329 0.00024 0.00353 2.21452 A29 2.13310 0.00013 -0.00021 -0.00022 -0.00043 2.13267 A30 2.13217 0.00002 0.00046 0.00047 0.00099 2.13316 A31 2.13631 0.00000 0.00008 0.00049 0.00066 2.13697 A32 1.89998 -0.00001 -0.00012 -0.00025 -0.00051 1.89947 A33 1.93028 0.00030 -0.00218 0.00058 -0.00160 1.92868 A34 2.14662 0.00002 -0.00077 0.00006 -0.00069 2.14593 A35 2.14711 -0.00001 0.00079 0.00060 0.00149 2.14860 A36 1.91437 -0.00001 0.00072 0.00042 0.00098 1.91535 A37 1.80258 -0.00001 0.00248 0.00140 0.00388 1.80645 A38 1.77183 0.00000 0.00314 0.00174 0.00490 1.77673 A39 1.81483 0.00001 -0.00005 0.00075 0.00060 1.81543 A40 1.76872 -0.00001 0.00299 0.00101 0.00405 1.77277 A41 1.81363 0.00004 0.00446 0.00236 0.00686 1.82049 A42 1.81746 0.00002 -0.00140 -0.00040 -0.00189 1.81557 A43 1.84818 0.00002 0.00235 0.00159 0.00381 1.85198 A44 1.84686 -0.00001 0.00508 0.00297 0.00809 1.85495 A45 1.95077 0.00008 0.00218 0.00288 0.00492 1.95570 A46 1.50140 0.00004 0.00311 0.00184 0.00494 1.50634 A47 1.81386 0.00000 0.00083 0.00021 0.00102 1.81488 A48 1.26969 0.00003 -0.00074 0.00005 -0.00071 1.26898 A49 1.50305 0.00004 0.00202 0.00133 0.00335 1.50639 A50 1.81793 0.00004 0.00054 0.00006 0.00058 1.81851 A51 1.27298 0.00000 0.00130 -0.00056 0.00075 1.27373 A52 2.24966 0.00001 0.00026 0.00006 0.00034 2.25000 A53 2.21926 0.00005 -0.00052 0.00051 -0.00002 2.21924 A54 1.76694 -0.00006 0.00154 -0.00022 0.00129 1.76824 A55 2.25375 -0.00001 -0.00012 -0.00048 -0.00057 2.25318 A56 2.19633 0.00003 0.00085 0.00022 0.00107 2.19740 A57 1.77710 -0.00002 -0.00004 0.00052 0.00046 1.77755 A58 1.49943 0.00003 0.00239 0.00160 0.00398 1.50341 A59 1.82040 -0.00007 0.00182 0.00033 0.00212 1.82252 A60 1.26996 0.00004 -0.00035 -0.00042 -0.00079 1.26917 A61 1.50802 0.00004 0.00212 0.00149 0.00361 1.51163 A62 1.81243 0.00001 0.00114 0.00007 0.00120 1.81363 A63 1.26823 0.00001 -0.00047 0.00035 -0.00014 1.26808 A64 1.51665 0.00003 0.00063 0.00082 0.00141 1.51806 A65 1.80843 -0.00001 0.00186 0.00017 0.00200 1.81043 A66 1.26205 -0.00001 0.00131 -0.00049 0.00081 1.26286 A67 1.52018 0.00009 0.00451 0.00291 0.00740 1.52758 A68 1.80616 -0.00004 0.00108 0.00003 0.00108 1.80724 A69 1.26425 0.00005 -0.00003 -0.00084 -0.00089 1.26337 A70 2.24097 -0.00002 0.00127 0.00031 0.00160 2.24257 A71 2.20552 0.00002 0.00017 0.00038 0.00055 2.20607 A72 1.78006 0.00000 -0.00059 -0.00005 -0.00067 1.77939 A73 2.25667 -0.00001 0.00088 0.00056 0.00147 2.25813 A74 2.20799 -0.00011 0.00089 0.00030 0.00115 2.20914 A75 1.77064 0.00013 -0.00072 -0.00029 -0.00103 1.76961 A76 2.13172 -0.00012 -0.00484 -0.00408 -0.00889 2.12283 A77 2.24628 -0.00001 0.00701 0.00399 0.01101 2.25729 A78 1.80226 0.00013 -0.00105 0.00042 -0.00066 1.80160 A79 2.13789 -0.00001 0.00186 -0.00005 0.00187 2.13976 A80 2.23549 0.00005 -0.00405 -0.00126 -0.00534 2.23015 A81 1.80679 -0.00005 0.00238 0.00050 0.00288 1.80967 A82 2.43895 0.00001 -0.00014 0.00098 0.00072 2.43967 A83 2.44542 -0.00001 0.00050 0.00041 0.00078 2.44619 A84 1.58899 -0.00002 -0.00091 -0.00080 -0.00178 1.58720 A85 1.59500 -0.00001 -0.00070 0.00063 -0.00014 1.59486 A86 2.44553 0.00013 -0.00029 0.00079 0.00034 2.44588 A87 1.59459 -0.00005 -0.00351 -0.00221 -0.00583 1.58876 D1 1.76374 -0.00009 -0.00577 0.01024 0.00448 1.76823 D2 -2.53804 -0.00020 -0.00163 0.00532 0.00359 -2.53445 D3 -0.35849 -0.00011 0.00430 0.00927 0.01367 -0.34482 D4 1.67436 -0.00021 0.00216 0.00624 0.00838 1.68274 D5 2.01788 -0.00008 0.00714 -0.00347 0.00365 2.02154 D6 -2.18019 -0.00009 0.00714 -0.00337 0.00375 -2.17644 D7 -0.07953 -0.00007 0.00615 -0.00386 0.00228 -0.07725 D8 0.02501 0.00000 -0.00020 -0.00019 -0.00041 0.02460 D9 2.11012 -0.00001 -0.00020 -0.00009 -0.00031 2.10980 D10 -2.07241 0.00001 -0.00119 -0.00058 -0.00178 -2.07419 D11 -2.11844 0.00000 -0.00045 -0.00047 -0.00090 -2.11934 D12 -0.03333 -0.00001 -0.00045 -0.00037 -0.00081 -0.03414 D13 2.06733 0.00001 -0.00143 -0.00086 -0.00227 2.06506 D14 2.10003 0.00002 0.00001 0.00023 0.00024 2.10027 D15 -2.09804 0.00001 0.00001 0.00032 0.00034 -2.09771 D16 0.00261 0.00003 -0.00097 -0.00016 -0.00113 0.00149 D17 -1.82234 0.00028 0.00290 0.00553 0.00842 -1.81392 D18 2.58383 0.00027 0.00129 0.00378 0.00510 2.58892 D19 0.92074 0.00000 0.00083 0.00090 0.00172 0.92246 D20 -0.95628 0.00000 -0.00078 -0.00085 -0.00160 -0.95788 D21 2.59262 -0.00005 -0.01061 -0.00523 -0.01595 2.57667 D22 0.71560 -0.00006 -0.01222 -0.00698 -0.01927 0.69633 D23 -0.65063 0.00003 0.01232 0.00792 0.02028 -0.63036 D24 -2.52765 0.00002 0.01071 0.00617 0.01695 -2.51070 D25 -2.54033 -0.00021 -0.00438 -0.00268 -0.00712 -2.54745 D26 1.86082 -0.00024 -0.00512 -0.00326 -0.00845 1.85237 D27 0.96986 0.00002 0.00061 0.00053 0.00111 0.97097 D28 -0.91217 -0.00001 -0.00013 -0.00006 -0.00022 -0.91239 D29 -0.70685 0.00006 0.01174 0.00686 0.01867 -0.68818 D30 -2.58889 0.00003 0.01100 0.00628 0.01734 -2.57154 D31 2.53583 -0.00002 -0.01113 -0.00628 -0.01742 2.51841 D32 0.65380 -0.00005 -0.01187 -0.00686 -0.01875 0.63504 D33 -2.14269 -0.00001 0.00853 0.00200 0.01053 -2.13217 D34 2.06736 -0.00010 0.00255 -0.00349 -0.00095 2.06641 D35 1.03663 0.00006 0.00548 0.00404 0.00948 1.04611 D36 -1.03650 -0.00002 -0.00049 -0.00145 -0.00200 -1.03850 D37 2.66118 0.00004 -0.00531 -0.00256 -0.00795 2.65323 D38 0.58804 -0.00005 -0.01129 -0.00805 -0.01943 0.56862 D39 -0.57785 0.00012 0.01681 0.01013 0.02688 -0.55096 D40 -2.65098 0.00003 0.01084 0.00464 0.01541 -2.63557 D41 -2.53591 0.00022 0.06636 0.00799 0.07435 -2.46156 D42 -0.38998 -0.00003 0.06878 0.00895 0.07772 -0.31226 D43 1.68015 -0.00009 0.06975 0.00883 0.07858 1.75873 D44 1.28216 0.00000 -0.00022 0.00101 0.00075 1.28292 D45 -1.31058 0.00001 -0.00025 -0.00088 -0.00109 -1.31166 D46 -0.63627 0.00005 0.00871 0.00775 0.01655 -0.61972 D47 3.05417 0.00006 0.00867 0.00586 0.01471 3.06888 D48 -3.08705 -0.00009 -0.00979 -0.00646 -0.01648 -3.10353 D49 0.60340 -0.00008 -0.00982 -0.00835 -0.01833 0.58508 D50 1.31872 0.00001 0.00066 0.00095 0.00157 1.32029 D51 -1.27075 0.00001 -0.00026 -0.00059 -0.00082 -1.27156 D52 -3.04998 -0.00005 -0.00853 -0.00584 -0.01453 -3.06451 D53 0.64374 -0.00005 -0.00945 -0.00738 -0.01692 0.62682 D54 -0.59951 0.00008 0.01077 0.00869 0.01954 -0.57997 D55 3.09421 0.00008 0.00984 0.00715 0.01715 3.11136 D56 1.34734 -0.00002 0.00396 0.00282 0.00672 1.35406 D57 -1.34533 -0.00002 0.00173 -0.00035 0.00140 -1.34393 D58 -0.56779 0.00006 0.01330 0.00993 0.02337 -0.54442 D59 3.02272 0.00007 0.01106 0.00676 0.01806 3.04078 D60 -3.01258 -0.00007 -0.00566 -0.00452 -0.01035 -3.02294 D61 0.57793 -0.00006 -0.00789 -0.00769 -0.01567 0.56226 D62 1.59626 -0.00019 0.02802 -0.00184 0.02616 1.62243 D63 -1.54705 -0.00018 0.03081 -0.00357 0.02724 -1.51981 D64 -0.53393 0.00001 0.02410 -0.00389 0.02021 -0.51372 D65 2.60594 0.00003 0.02690 -0.00562 0.02128 2.62723 D66 -2.65943 -0.00013 0.02435 -0.00268 0.02167 -2.63776 D67 0.48045 -0.00012 0.02714 -0.00440 0.02275 0.50319 D68 -1.03619 -0.00006 -0.00350 -0.00402 -0.00747 -1.04366 D69 0.20514 -0.00002 -0.00351 -0.00348 -0.00696 0.19819 D70 1.62087 -0.00007 -0.00310 -0.00229 -0.00536 1.61550 D71 2.86221 -0.00003 -0.00310 -0.00175 -0.00485 2.85736 D72 1.03146 0.00006 0.00346 0.00397 0.00738 1.03884 D73 -0.21315 0.00005 0.00160 0.00418 0.00572 -0.20742 D74 -1.62590 0.00007 0.00316 0.00226 0.00538 -1.62052 D75 -2.87050 0.00006 0.00130 0.00246 0.00372 -2.86678 D76 -3.11130 0.00012 -0.00411 0.00203 -0.00208 -3.11338 D77 0.03192 0.00010 -0.00677 0.00367 -0.00310 0.02882 D78 -1.03592 -0.00006 -0.00447 -0.00428 -0.00870 -1.04462 D79 0.20408 0.00001 -0.00443 -0.00430 -0.00869 0.19539 D80 1.61869 -0.00006 -0.00363 -0.00275 -0.00634 1.61235 D81 2.85868 0.00001 -0.00359 -0.00277 -0.00633 2.85235 D82 1.02505 0.00003 0.00449 0.00372 0.00815 1.03320 D83 -0.21686 0.00001 0.00455 0.00294 0.00746 -0.20940 D84 -1.62817 0.00003 0.00352 0.00219 0.00567 -1.62250 D85 -2.87008 0.00001 0.00358 0.00141 0.00498 -2.86510 D86 -1.08483 -0.00004 -0.00782 -0.00623 -0.01401 -1.09884 D87 0.15364 -0.00003 -0.00655 -0.00654 -0.01306 0.14058 D88 1.65995 -0.00005 -0.00577 -0.00337 -0.00913 1.65082 D89 2.89843 -0.00004 -0.00450 -0.00369 -0.00818 2.89024 D90 1.07683 0.00004 0.00106 0.00265 0.00364 1.08047 D91 -0.16521 -0.00004 0.00002 0.00274 0.00270 -0.16251 D92 -1.66782 0.00004 -0.00056 -0.00006 -0.00066 -1.66848 D93 -2.90986 -0.00004 -0.00160 0.00003 -0.00160 -2.91146 D94 -1.66746 0.00000 -0.00864 -0.00429 -0.01292 -1.68038 D95 1.08587 -0.00001 -0.00331 -0.00291 -0.00620 1.07966 D96 0.17694 0.00000 -0.00448 -0.00173 -0.00617 0.17077 D97 2.93027 -0.00001 0.00085 -0.00034 0.00054 2.93081 D98 1.68578 -0.00001 0.00741 0.00366 0.01102 1.69680 D99 -1.03653 0.00001 0.00490 0.00262 0.00747 -1.02906 D100 -0.18169 0.00000 0.00377 0.00138 0.00510 -0.17659 D101 -2.90399 0.00002 0.00126 0.00034 0.00155 -2.90244 D102 -1.69867 -0.00002 -0.00720 -0.00400 -0.01116 -1.70984 D103 1.02217 -0.00001 -0.00429 -0.00170 -0.00596 1.01621 D104 0.18038 0.00002 -0.00184 -0.00125 -0.00303 0.17734 D105 2.90122 0.00004 0.00107 0.00105 0.00218 2.90339 D106 1.65920 -0.00004 0.00584 0.00228 0.00812 1.66732 D107 -1.09244 -0.00008 0.00191 0.00008 0.00198 -1.09047 D108 -0.18631 -0.00005 0.00158 0.00054 0.00207 -0.18423 D109 -2.93795 -0.00010 -0.00235 -0.00167 -0.00407 -2.94202 D110 -1.70932 -0.00001 -0.01198 -0.00665 -0.01863 -1.72794 D111 0.87843 0.00001 -0.00973 -0.00588 -0.01566 0.86277 D112 0.29369 0.00002 -0.00361 -0.00078 -0.00430 0.28940 D113 2.88144 0.00005 -0.00135 -0.00002 -0.00133 2.88011 D114 1.70367 0.00004 0.00544 0.00310 0.00855 1.71222 D115 -0.88554 0.00006 0.00413 0.00497 0.00909 -0.87645 D116 -0.30015 -0.00002 -0.00122 -0.00191 -0.00316 -0.30331 D117 -2.88936 0.00001 -0.00253 -0.00004 -0.00263 -2.89199 D118 -0.50725 0.00000 -0.00242 -0.00071 -0.00315 -0.51040 D119 2.29043 0.00000 -0.00016 0.00014 -0.00005 2.29038 D120 -2.35582 0.00002 -0.00235 -0.00029 -0.00265 -2.35847 D121 0.44186 0.00002 -0.00010 0.00056 0.00044 0.44231 D122 0.34437 -0.00004 -0.00417 -0.00274 -0.00691 0.33746 D123 1.76276 0.00001 -0.00130 -0.00080 -0.00210 1.76067 D124 0.51332 0.00000 0.00373 0.00134 0.00509 0.51841 D125 -2.31557 -0.00001 -0.00026 0.00010 -0.00013 -2.31570 D126 2.36511 0.00002 0.00340 0.00103 0.00445 2.36956 D127 -0.46379 0.00001 -0.00059 -0.00020 -0.00077 -0.46455 D128 -0.32670 -0.00001 0.00917 -0.00028 0.00888 -0.31781 D129 -1.74645 -0.00004 0.00678 -0.00155 0.00522 -1.74123 D130 -1.15504 0.00003 -0.00465 -0.00131 -0.00596 -1.16100 D131 1.68144 0.00002 -0.00058 -0.00021 -0.00078 1.68066 D132 1.14152 0.00001 0.00025 0.00060 0.00086 1.14237 D133 -1.67156 0.00002 -0.00164 -0.00003 -0.00167 -1.67323 D134 -0.50364 0.00003 -0.00099 -0.00018 -0.00120 -0.50485 D135 2.32092 0.00003 0.00243 0.00167 0.00405 2.32496 D136 -2.35977 0.00012 -0.00215 -0.00005 -0.00221 -2.36198 D137 0.46479 0.00012 0.00127 0.00180 0.00304 0.46783 D138 0.33196 -0.00014 -0.00830 -0.00227 -0.01055 0.32141 D139 1.74599 -0.00007 -0.00645 -0.00076 -0.00720 1.73878 D140 0.51170 0.00001 0.00129 0.00128 0.00258 0.51429 D141 -2.28697 -0.00001 -0.00114 -0.00066 -0.00177 -2.28874 D142 2.35672 0.00000 0.00185 0.00079 0.00264 2.35936 D143 -0.44196 -0.00001 -0.00059 -0.00114 -0.00171 -0.44367 D144 -0.33878 0.00004 0.00367 0.00300 0.00666 -0.33212 D145 -1.76445 0.00000 0.00190 0.00129 0.00319 -1.76125 D146 -0.44185 -0.00002 0.00234 0.00175 0.00407 -0.43778 D147 2.26103 -0.00002 0.00158 -0.00020 0.00136 2.26239 D148 -2.28058 -0.00001 0.00078 0.00178 0.00255 -2.27803 D149 0.42230 0.00000 0.00002 -0.00016 -0.00015 0.42214 D150 0.35587 0.00000 -0.00676 0.00141 -0.00532 0.35055 D151 1.79055 0.00004 -0.00637 0.00211 -0.00427 1.78628 D152 0.44968 -0.00001 0.00381 0.00164 0.00546 0.45514 D153 -2.25659 0.00000 -0.00061 -0.00037 -0.00094 -2.25753 D154 2.28448 -0.00008 0.00341 0.00080 0.00420 2.28867 D155 -0.42179 -0.00008 -0.00101 -0.00122 -0.00221 -0.42399 D156 -0.35082 0.00015 0.01047 0.00305 0.01352 -0.33731 D157 -1.79076 0.00003 0.00596 0.00014 0.00610 -1.78466 D158 -1.13664 -0.00001 -0.00044 -0.00143 -0.00185 -1.13848 D159 1.67157 -0.00001 0.00221 0.00044 0.00267 1.67424 D160 1.15076 0.00014 -0.00144 0.00029 -0.00116 1.14960 D161 -1.68598 0.00012 -0.00472 -0.00156 -0.00630 -1.69228 D162 -1.02414 -0.00014 0.00328 0.00171 0.00496 -1.01918 D163 1.64219 -0.00017 0.00369 0.00098 0.00467 1.64686 D164 1.02443 -0.00006 0.00192 -0.00130 0.00061 1.02504 D165 -1.64457 -0.00005 0.00052 0.00032 0.00080 -1.64377 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.331827 0.001800 NO RMS Displacement 0.041925 0.001200 NO Predicted change in Energy=-6.267630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.266498 0.430866 0.963711 2 16 0 1.024278 -0.380736 -1.786722 3 52 0 0.787284 -0.010348 4.999797 4 6 0 -0.447460 0.571048 -2.530806 5 48 0 3.541728 -0.139925 5.888344 6 6 0 -1.244770 -0.307749 -3.464785 7 48 0 -0.639052 2.412708 5.691231 8 8 0 -2.296140 -0.924403 -2.791161 9 48 0 -0.727632 -2.475958 5.117344 10 8 0 -1.037053 -0.490528 -4.671178 11 52 0 4.204966 0.304603 1.145283 12 52 0 -0.220470 2.987297 0.939675 13 1 0 -1.075455 0.962697 -1.730148 14 52 0 -0.311561 -2.168435 0.618161 15 1 0 -0.005312 1.393831 -3.100207 16 52 0 5.243847 2.169913 5.965358 17 1 0 -2.796585 -1.516154 -3.400161 18 52 0 5.170491 -2.476311 5.514611 19 48 0 4.682039 -2.116315 2.605426 20 48 0 4.765320 2.382338 3.042629 21 52 0 -3.432439 2.763538 5.115543 22 52 0 0.628748 4.986828 5.731858 23 52 0 0.472711 -5.070493 4.766400 24 52 0 -3.545282 -2.620667 4.535558 25 48 0 1.252461 4.529238 2.867087 26 48 0 -2.688644 2.384284 2.271523 27 48 0 -2.896911 -1.697130 1.798964 28 48 0 1.167269 -4.205593 2.026583 29 48 0 3.440590 4.377567 5.551201 30 48 0 3.307640 -4.513478 4.716027 31 52 0 4.064735 5.174513 2.756946 32 52 0 3.961657 -4.813993 1.810826 33 48 0 -4.337578 0.147004 4.337324 34 52 0 -4.704917 0.490943 1.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.877889 0.000000 3 Te 4.088314 6.800749 0.000000 4 C 3.894733 1.904092 7.653274 0.000000 5 Cd 5.454767 8.080976 2.897114 9.343510 0.000000 6 C 5.144278 2.823084 8.710158 1.510068 10.508080 7 Cd 5.468845 8.154126 2.895465 8.427948 4.902419 8 O 5.350533 3.511359 8.428643 2.392023 10.489514 9 Cd 5.447830 7.424640 2.896208 8.237533 4.927365 10 O 6.156889 3.547003 9.853250 2.460845 11.514845 11 Te 2.946779 4.379854 5.161107 5.935461 4.809793 12 Te 2.957531 4.508469 5.146458 4.234859 6.958662 13 H 3.608942 2.493370 7.050445 1.090330 8.976390 14 Te 3.060399 3.280822 5.006350 4.176030 6.836484 15 H 4.365802 2.436060 8.258934 1.093931 9.784066 16 Te 6.622694 9.187237 5.054384 10.350466 2.870278 17 H 6.272392 4.300157 9.255855 3.260457 11.328925 18 Te 6.663598 8.654015 5.055543 10.275043 2.872498 19 Cd 4.566101 5.973476 5.033610 7.740449 3.997996 20 Cd 4.513525 6.704671 5.037879 7.843279 3.994631 21 Te 6.690223 8.797161 5.051129 8.496103 7.593835 22 Te 6.625613 9.246418 5.053001 9.430215 5.898605 23 Te 6.734648 8.077218 5.075282 9.269461 5.915075 24 Te 6.724817 8.115996 5.079410 8.349673 7.629536 25 Cd 4.518816 6.768889 5.037131 6.906103 6.014136 26 Cd 4.601017 6.156336 5.025915 5.601169 7.633516 27 Cd 4.749736 5.474099 5.163706 5.467298 7.784857 28 Cd 4.757761 5.402894 5.156013 6.796575 6.089409 29 Cd 6.430256 9.073320 5.157313 9.742965 4.531184 30 Cd 6.533963 8.036108 5.168258 9.616120 4.533992 31 Te 5.792064 7.794234 6.531068 8.337392 6.190512 32 Te 5.957351 6.420616 6.581883 8.202972 6.216864 33 Cd 6.547329 8.156712 5.169898 7.904685 8.035637 34 Te 5.987616 6.613406 6.586036 5.794970 9.410238 6 7 8 9 10 6 C 0.000000 7 Cd 9.570811 0.000000 8 O 1.392627 9.264622 0.000000 9 Cd 8.866877 4.923033 8.210481 0.000000 10 O 1.237715 10.768784 2.303912 9.992640 0.000000 11 Te 7.164309 6.969523 7.698729 6.916597 7.870338 12 Te 5.595158 4.804440 5.790418 6.896180 6.651598 13 H 2.156772 7.574289 2.485350 7.670299 3.280700 14 Te 4.582955 6.843257 4.136381 4.528834 5.596322 15 H 2.136481 8.872943 3.273776 9.111815 2.661438 16 Te 11.711899 5.894284 11.962559 7.613266 12.635805 17 H 1.967880 10.136287 0.985645 8.817578 2.400698 18 Te 11.246679 7.595030 11.275852 5.911487 12.092446 19 Cd 8.674413 7.638603 8.901617 5.975251 9.396817 20 Cd 9.257656 6.018575 9.738165 7.621024 10.070934 21 Te 9.372339 2.873589 8.798185 5.896466 10.588047 22 Te 10.775939 2.869679 10.776803 7.609900 11.874321 23 Te 9.663637 7.621655 9.053913 2.880207 10.598271 24 Te 8.639875 5.925927 7.623548 2.880722 9.777152 25 Cd 8.350163 4.004161 8.622676 7.619528 9.341594 26 Cd 6.499003 3.986984 6.060712 5.963742 7.693724 27 Cd 5.689201 6.094132 4.693323 4.040296 6.839423 28 Cd 7.153058 7.777811 6.780270 4.016851 7.969990 29 Cd 11.188959 4.530315 11.428734 8.033251 12.175577 30 Cd 10.263443 8.031155 10.032033 4.538278 11.098653 31 Te 9.846622 6.193803 10.413404 9.331022 10.644151 32 Te 8.674398 9.404747 8.687187 6.195878 9.257205 33 Cd 8.405069 4.543741 7.492042 4.529909 9.615250 34 Te 6.022814 6.216205 5.036784 6.200142 7.160499 11 12 13 14 15 11 Te 0.000000 12 Te 5.179151 0.000000 13 H 6.048474 3.458029 0.000000 14 Te 5.176176 5.166551 3.987741 0.000000 15 H 6.077585 4.348112 1.791129 5.158468 0.000000 16 Te 5.271791 7.468893 10.030542 8.847392 10.504306 17 H 8.543883 6.763995 3.449048 4.769457 4.043414 18 Te 5.268467 8.935519 10.164898 7.356827 10.769495 19 Cd 2.867135 7.270225 7.837490 5.374754 8.175979 20 Cd 2.868954 5.444859 7.675249 7.236181 7.840313 21 Te 8.952055 5.273015 7.460690 7.368221 9.006656 22 Te 7.466541 5.261588 8.647513 8.844879 9.555995 23 Te 7.478895 8.947195 9.000074 5.122979 10.193110 24 Te 8.950838 7.445402 7.628867 5.099751 9.324832 25 Cd 5.434100 2.874373 6.266896 7.236205 6.857213 26 Cd 7.288027 2.868680 4.542759 5.395496 6.085782 27 Cd 7.407489 5.463111 4.779855 2.881052 6.474354 28 Cd 5.508735 7.405731 6.771562 2.884545 7.681957 29 Cd 6.048588 6.049990 9.223560 9.014637 9.778741 30 Cd 6.063770 9.108788 9.526447 5.948979 10.342411 31 Te 5.131583 5.142894 8.018414 8.811655 8.072488 32 Te 5.167414 8.894336 8.442816 5.165445 8.853935 33 Cd 9.120802 6.046641 6.936932 5.949979 8.697125 34 Te 8.915464 5.153031 4.815791 5.194686 6.568954 16 17 18 19 20 16 Te 0.000000 17 H 12.882103 0.000000 18 Te 4.668614 11.994555 0.000000 19 Cd 5.475083 9.610259 2.971791 0.000000 20 Cd 2.969252 10.671935 5.466381 4.520615 0.000000 21 Te 8.737993 9.551821 10.080957 9.795837 8.464369 22 Te 5.411901 11.722434 8.739169 8.755478 5.579118 23 Te 8.753554 9.487589 5.418370 5.578119 8.771691 24 Te 10.111516 8.047119 8.771777 8.465730 9.814530 25 Cd 5.576456 9.603121 8.452104 7.482904 4.120702 26 Cd 8.752987 6.884262 9.793314 8.642560 7.493743 27 Cd 9.928988 5.203241 8.916061 7.633255 8.769182 28 Cd 8.531091 7.238423 5.584133 4.129619 7.574903 29 Cd 2.880450 12.400209 7.068913 7.238045 3.468253 30 Cd 7.069473 10.588579 2.873673 3.477067 7.244126 31 Te 4.551026 11.390904 8.207468 7.318483 2.892867 32 Te 8.226730 9.148987 4.543573 2.903068 7.345093 33 Cd 9.927052 8.062842 9.933336 9.459153 9.462332 34 Te 11.074366 5.541603 11.102266 9.816638 9.796010 21 22 23 24 25 21 Te 0.000000 22 Te 4.670771 0.000000 23 Te 8.760373 10.104759 0.000000 24 Te 5.416528 8.759431 4.711603 0.000000 25 Cd 5.488309 2.967376 9.816834 8.770591 0.000000 26 Cd 2.964037 5.454562 8.473032 5.559606 4.526348 27 Cd 5.584268 8.518992 5.616014 2.960110 7.558164 28 Cd 8.903245 9.925707 2.955852 5.569118 8.775590 29 Cd 7.073431 2.882758 9.934286 9.940282 3.466321 30 Cd 9.926895 9.922912 2.889571 7.111810 9.455848 31 Te 8.220912 4.548773 11.040864 11.038145 2.887455 32 Te 11.091113 11.069727 4.579733 8.281846 9.785265 33 Cd 2.875961 7.073402 7.109519 2.885660 7.253559 34 Te 4.537727 8.211460 8.310939 4.567289 7.345151 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.113955 0.000000 28 Cd 7.639014 4.781397 0.000000 29 Cd 7.231665 9.546997 9.553091 0.000000 30 Cd 9.460979 7.411985 3.450955 8.931174 0.000000 31 Te 7.323191 9.828617 9.844548 2.971960 9.913040 32 Te 9.810909 7.533587 2.867980 9.937136 2.993031 33 Cd 3.462939 3.452481 7.388367 8.937061 8.961745 34 Te 2.900013 2.866342 7.545391 9.934266 10.012140 31 32 33 34 31 Te 0.000000 32 Te 10.033744 0.000000 33 Cd 9.918281 9.993597 0.000000 34 Te 10.034171 10.169603 2.980359 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.076897 -0.021231 2.407306 2 16 0 -1.102510 0.910759 4.929559 3 52 0 0.238135 -0.045695 -1.668778 4 6 0 -2.420163 -0.338908 5.502001 5 48 0 3.001120 0.747205 -2.030013 6 6 0 -3.592302 0.364895 6.143136 7 48 0 -0.363014 -2.809392 -2.288709 8 8 0 -4.590924 0.621597 5.207044 9 48 0 -1.773968 1.905865 -2.397390 10 8 0 -3.702967 0.691605 7.331813 11 52 0 2.707251 0.873818 2.769125 12 52 0 -0.857843 -2.872602 2.489763 13 1 0 -2.743212 -0.946766 4.656443 14 52 0 -2.282079 2.078410 2.099541 15 1 0 -1.923697 -0.965181 6.248988 16 52 0 5.193981 -1.019989 -1.476043 17 1 0 -5.341462 1.103711 5.626277 18 52 0 3.883788 3.456836 -1.669403 19 48 0 2.879338 3.210501 1.116623 20 48 0 4.159662 -1.120907 1.305406 21 52 0 -3.040432 -3.849931 -2.209792 22 52 0 1.476689 -4.943940 -1.746253 23 52 0 -1.354563 4.746622 -2.174248 24 52 0 -4.597538 1.335065 -2.383042 25 48 0 1.331337 -4.110510 1.097967 26 48 0 -3.048572 -3.061143 0.647350 27 48 0 -4.351992 0.838949 0.524849 28 48 0 -1.080512 4.319447 0.737707 29 48 0 3.943754 -3.590454 -1.120187 30 48 0 1.449517 4.976250 -1.515436 31 52 0 4.122754 -3.966965 1.822387 32 52 0 1.362657 5.670203 1.394739 33 48 0 -4.708123 -1.518989 -1.971733 34 52 0 -5.608277 -1.715175 0.862659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0114540 0.0112751 0.0081198 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3270.8327740091 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12135 LenP2D= 29830. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.129179495 A.U. after 15 cycles Convg = 0.5459D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12135 LenP2D= 29830. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000125115 0.000138547 -0.001274797 2 16 0.000346203 -0.000157640 0.000916821 3 52 -0.000132138 -0.000130780 0.000863744 4 6 -0.000344738 0.000423011 -0.001306934 5 48 -0.000071163 0.000060471 -0.000109496 6 6 -0.000874854 -0.000651257 0.001379763 7 48 0.000125683 -0.000073542 -0.000076424 8 8 0.000287974 -0.000156226 -0.001461539 9 48 0.000069012 0.000120682 -0.000043312 10 8 0.000029739 0.000451033 0.000165746 11 52 0.000107950 -0.000003787 0.000109872 12 52 -0.000098029 0.000114491 0.000184933 13 1 0.000078316 -0.000190189 -0.000052287 14 52 -0.000212766 0.000086483 0.000065946 15 1 0.000227601 -0.000142782 0.000388741 16 52 -0.000182200 0.000151818 0.000002914 17 1 0.000298833 0.000295459 0.000659971 18 52 -0.000215022 -0.000207684 -0.000094941 19 48 -0.000006061 0.000054354 -0.000071013 20 48 0.000041970 -0.000227149 -0.000040137 21 52 -0.000064582 -0.000189719 0.000001037 22 52 0.000172410 -0.000120493 0.000019929 23 52 0.000253425 0.000060313 0.000003901 24 52 -0.000014567 0.000175157 0.000119447 25 48 -0.000132733 -0.000030620 -0.000088862 26 48 0.000280393 0.000239104 -0.000073940 27 48 0.000221440 -0.000160168 -0.000215405 28 48 0.000145892 -0.000031171 -0.000115524 29 48 -0.000135344 -0.000135274 0.000198632 30 48 -0.000090213 0.000163360 -0.000332500 31 52 0.000079818 0.000123385 -0.000150203 32 52 -0.000152929 0.000028004 0.000416123 33 48 0.000134862 -0.000108808 0.000485544 34 52 -0.000299297 0.000031617 -0.000475751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461539 RMS 0.000368794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000884643 RMS 0.000156039 Search for a local minimum. Step number 32 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 DE= -7.18D-05 DEPred=-6.27D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D+00 7.0473D-01 Trust test= 1.15D+00 RLast= 2.35D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 ITU= 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00116 0.00238 0.00339 0.00681 0.00731 Eigenvalues --- 0.01076 0.01251 0.01303 0.01395 0.01449 Eigenvalues --- 0.01502 0.01537 0.01730 0.02264 0.02453 Eigenvalues --- 0.02517 0.02616 0.02701 0.02781 0.02927 Eigenvalues --- 0.03427 0.03481 0.03516 0.04158 0.04911 Eigenvalues --- 0.05130 0.05677 0.05734 0.05851 0.05969 Eigenvalues --- 0.06082 0.06400 0.06471 0.06575 0.06627 Eigenvalues --- 0.06651 0.06691 0.06926 0.06978 0.07061 Eigenvalues --- 0.07183 0.07257 0.07294 0.07383 0.07495 Eigenvalues --- 0.07560 0.07601 0.07616 0.07755 0.07823 Eigenvalues --- 0.07878 0.07912 0.08016 0.08163 0.08313 Eigenvalues --- 0.08373 0.08405 0.08494 0.08570 0.08831 Eigenvalues --- 0.09297 0.09385 0.09706 0.09978 0.10124 Eigenvalues --- 0.10322 0.10711 0.11390 0.11970 0.12148 Eigenvalues --- 0.12269 0.12555 0.12744 0.13016 0.13344 Eigenvalues --- 0.14487 0.15312 0.15465 0.15898 0.16114 Eigenvalues --- 0.16434 0.17312 0.17908 0.18770 0.19862 Eigenvalues --- 0.22294 0.23027 0.26090 0.28985 0.31234 Eigenvalues --- 0.37136 0.37307 0.38527 0.45340 0.58183 Eigenvalues --- 0.88078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.62382633D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.07442 -0.73904 -1.00376 0.39957 0.26882 Iteration 1 RMS(Cart)= 0.01447334 RMS(Int)= 0.00014183 Iteration 2 RMS(Cart)= 0.00021613 RMS(Int)= 0.00007399 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007399 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.43842 -0.00062 -0.01547 -0.01153 -0.02700 5.41142 R2 7.72579 0.00051 0.11256 0.05073 0.16315 7.88895 R3 5.56860 0.00007 -0.00064 -0.00153 -0.00213 5.56648 R4 5.58892 0.00016 -0.00350 -0.00172 -0.00520 5.58373 R5 5.78332 0.00002 0.00011 0.00122 0.00139 5.78470 R6 3.59821 0.00033 -0.00013 -0.00048 -0.00061 3.59761 R7 5.47475 -0.00018 -0.00330 -0.00271 -0.00592 5.46883 R8 5.47164 -0.00019 -0.00397 -0.00298 -0.00682 5.46482 R9 5.47304 -0.00018 -0.00336 -0.00271 -0.00599 5.46705 R10 2.85361 -0.00028 -0.00002 -0.00012 -0.00014 2.85348 R11 2.06043 -0.00015 -0.00044 0.00018 -0.00026 2.06017 R12 2.06723 -0.00022 -0.00043 0.00006 -0.00037 2.06686 R13 5.42404 -0.00004 0.00223 -0.00113 0.00110 5.42514 R14 5.42823 -0.00001 0.00191 -0.00122 0.00069 5.42892 R15 2.63168 -0.00088 0.00112 -0.00037 0.00075 2.63243 R16 2.33894 -0.00022 -0.00088 -0.00021 -0.00109 2.33786 R17 5.43030 -0.00001 0.00077 -0.00077 0.00002 5.43031 R18 5.42291 -0.00006 0.00215 -0.00115 0.00101 5.42392 R19 1.86260 -0.00074 0.00015 -0.00053 -0.00038 1.86222 R20 5.44280 -0.00005 0.00362 -0.00061 0.00298 5.44578 R21 5.44378 -0.00005 0.00009 -0.00128 -0.00119 5.44258 R22 5.41810 -0.00011 0.00003 -0.00070 -0.00065 5.41745 R23 5.42154 -0.00007 0.00038 -0.00074 -0.00035 5.42119 R24 5.43178 -0.00008 0.00233 -0.00075 0.00158 5.43336 R25 5.42102 -0.00011 0.00103 -0.00006 0.00097 5.42199 R26 5.44440 -0.00011 0.00033 -0.00092 -0.00055 5.44385 R27 5.45100 -0.00001 0.00328 -0.00075 0.00255 5.45355 R28 5.61107 0.00013 -0.00042 -0.00195 -0.00233 5.60874 R29 5.44326 -0.00020 0.00087 -0.00066 0.00013 5.44339 R30 5.61587 -0.00023 0.00144 -0.00123 0.00024 5.61611 R31 5.43046 -0.00018 0.00085 -0.00088 -0.00010 5.43036 R32 5.48600 -0.00008 -0.00023 -0.00057 -0.00082 5.48519 R33 5.46673 0.00010 -0.00149 -0.00097 -0.00248 5.46425 R34 5.60122 0.00026 0.00006 -0.00162 -0.00154 5.59968 R35 5.43478 -0.00020 0.00059 -0.00079 -0.00028 5.43449 R36 5.60753 0.00013 -0.00124 -0.00170 -0.00292 5.60461 R37 5.44762 -0.00023 0.00092 -0.00095 -0.00010 5.44752 R38 5.58575 -0.00018 -0.00550 -0.00269 -0.00820 5.57755 R39 5.46050 -0.00023 0.00470 -0.00053 0.00411 5.46461 R40 5.59380 0.00038 0.00166 -0.00068 0.00104 5.59483 R41 5.45311 -0.00025 0.00189 -0.00069 0.00111 5.45422 R42 5.45650 0.00009 0.00045 -0.00051 -0.00007 5.45643 R43 5.48023 0.00029 -0.00151 0.00125 -0.00027 5.47996 R44 5.41660 0.00021 -0.00549 -0.00123 -0.00672 5.40988 R45 5.41970 -0.00017 0.00061 -0.00115 -0.00054 5.41916 A1 2.69797 -0.00027 -0.00584 -0.00407 -0.00987 2.68809 A2 1.70190 0.00007 0.00701 0.00446 0.01132 1.71322 A3 1.76571 0.00021 0.01162 0.00453 0.01620 1.78191 A4 1.16926 -0.00026 0.00436 0.00053 0.00496 1.17422 A5 1.62225 0.00000 -0.00773 -0.00308 -0.01084 1.61141 A6 1.61318 -0.00004 -0.00706 -0.00274 -0.00982 1.60337 A7 1.53015 -0.00001 -0.00994 -0.00459 -0.01453 1.51562 A8 2.13992 0.00003 0.00193 0.00080 0.00249 2.14241 A9 2.07687 -0.00002 0.00111 0.00008 0.00091 2.07778 A10 2.06460 -0.00001 -0.00140 -0.00022 -0.00185 2.06275 A11 1.87293 -0.00017 -0.00198 -0.00434 -0.00632 1.86661 A12 1.76824 -0.00004 -0.00986 -0.00423 -0.01401 1.75423 A13 1.77540 -0.00001 -0.00955 -0.00431 -0.01381 1.76159 A14 1.76528 -0.00004 -0.01062 -0.00452 -0.01510 1.75018 A15 2.01811 0.00002 0.00633 0.00274 0.00868 2.02679 A16 2.03397 0.00001 0.00763 0.00318 0.01041 2.04438 A17 2.03204 0.00004 0.00569 0.00254 0.00781 2.03985 A18 1.93789 0.00019 -0.00304 0.00113 -0.00191 1.93598 A19 1.91535 -0.00021 0.00173 -0.00176 -0.00003 1.91532 A20 1.84104 -0.00024 0.00128 -0.00025 0.00103 1.84207 A21 1.93811 -0.00014 -0.00095 -0.00004 -0.00099 1.93713 A22 1.90623 0.00037 0.00045 0.00044 0.00089 1.90712 A23 1.92288 0.00002 0.00064 0.00050 0.00113 1.92401 A24 2.13655 0.00002 0.00088 0.00006 0.00101 2.13755 A25 2.13598 -0.00005 0.00104 -0.00003 0.00106 2.13704 A26 1.89842 0.00003 -0.00002 0.00029 0.00012 1.89854 A27 1.93599 0.00073 -0.00306 0.00166 -0.00140 1.93459 A28 2.21452 -0.00072 0.00242 -0.00099 0.00143 2.21595 A29 2.13267 -0.00001 0.00064 -0.00066 -0.00002 2.13265 A30 2.13316 0.00000 0.00114 0.00021 0.00140 2.13457 A31 2.13697 0.00000 0.00097 0.00025 0.00131 2.13828 A32 1.89947 0.00001 -0.00047 -0.00021 -0.00085 1.89862 A33 1.92868 0.00045 -0.00066 0.00041 -0.00026 1.92842 A34 2.14593 0.00001 0.00000 -0.00004 -0.00002 2.14591 A35 2.14860 0.00002 0.00142 0.00048 0.00198 2.15058 A36 1.91535 -0.00004 0.00104 0.00050 0.00137 1.91672 A37 1.80645 -0.00003 0.00310 0.00081 0.00389 1.81035 A38 1.77673 -0.00001 0.00414 0.00130 0.00546 1.78219 A39 1.81543 -0.00003 0.00190 -0.00013 0.00168 1.81712 A40 1.77277 -0.00001 0.00261 0.00084 0.00348 1.77625 A41 1.82049 0.00002 0.00522 0.00169 0.00692 1.82741 A42 1.81557 0.00003 -0.00092 -0.00077 -0.00176 1.81381 A43 1.85198 0.00004 0.00292 0.00181 0.00458 1.85656 A44 1.85495 -0.00004 0.00649 0.00289 0.00937 1.86432 A45 1.95570 0.00001 0.00630 0.00230 0.00847 1.96417 A46 1.50634 0.00001 0.00377 0.00189 0.00566 1.51200 A47 1.81488 -0.00004 0.00064 0.00067 0.00128 1.81616 A48 1.26898 0.00008 0.00038 -0.00026 0.00009 1.26907 A49 1.50639 0.00005 0.00238 0.00159 0.00395 1.51034 A50 1.81851 0.00008 0.00032 0.00066 0.00095 1.81946 A51 1.27373 -0.00004 0.00103 0.00022 0.00124 1.27497 A52 2.25000 0.00006 -0.00059 0.00023 -0.00033 2.24967 A53 2.21924 0.00020 0.00150 0.00046 0.00197 2.22122 A54 1.76824 -0.00025 0.00003 0.00019 0.00018 1.76842 A55 2.25318 0.00003 -0.00134 0.00042 -0.00090 2.25228 A56 2.19740 -0.00006 0.00183 0.00008 0.00191 2.19931 A57 1.77755 0.00003 -0.00021 -0.00008 -0.00030 1.77725 A58 1.50341 0.00002 0.00286 0.00171 0.00457 1.50798 A59 1.82252 -0.00008 0.00126 0.00094 0.00216 1.82468 A60 1.26917 0.00011 0.00005 0.00078 0.00080 1.26997 A61 1.51163 0.00005 0.00280 0.00196 0.00476 1.51639 A62 1.81363 -0.00002 0.00055 0.00050 0.00101 1.81464 A63 1.26808 0.00004 0.00107 -0.00013 0.00093 1.26901 A64 1.51806 0.00005 0.00109 0.00122 0.00226 1.52032 A65 1.81043 0.00004 0.00091 0.00063 0.00149 1.81192 A66 1.26286 -0.00007 0.00113 0.00010 0.00121 1.26407 A67 1.52758 0.00005 0.00561 0.00257 0.00816 1.53574 A68 1.80724 -0.00009 0.00060 0.00070 0.00127 1.80851 A69 1.26337 0.00011 -0.00087 0.00031 -0.00059 1.26278 A70 2.24257 -0.00003 0.00069 0.00042 0.00111 2.24369 A71 2.20607 -0.00005 0.00208 0.00050 0.00259 2.20866 A72 1.77939 0.00008 -0.00156 -0.00034 -0.00192 1.77747 A73 2.25813 -0.00001 0.00088 0.00081 0.00169 2.25983 A74 2.20914 -0.00017 0.00249 -0.00004 0.00243 2.21157 A75 1.76961 0.00018 -0.00192 -0.00011 -0.00205 1.76756 A76 2.12283 -0.00006 -0.00883 -0.00304 -0.01184 2.11099 A77 2.25729 -0.00013 0.01033 0.00227 0.01261 2.26990 A78 1.80160 0.00018 -0.00031 0.00072 0.00038 1.80198 A79 2.13976 0.00002 -0.00022 -0.00054 -0.00070 2.13906 A80 2.23015 0.00022 -0.00284 -0.00111 -0.00398 2.22617 A81 1.80967 -0.00024 0.00176 0.00106 0.00280 1.81246 A82 2.43967 0.00008 0.00207 0.00013 0.00206 2.44173 A83 2.44619 -0.00010 0.00170 0.00021 0.00178 2.44798 A84 1.58720 0.00000 -0.00145 -0.00082 -0.00234 1.58486 A85 1.59486 -0.00004 0.00072 -0.00029 0.00037 1.59523 A86 2.44588 0.00020 0.00154 0.00014 0.00150 2.44738 A87 1.58876 -0.00002 -0.00534 -0.00158 -0.00702 1.58174 D1 1.76823 -0.00009 0.01754 -0.00423 0.01326 1.78149 D2 -2.53445 -0.00022 0.00790 -0.00594 0.00186 -2.53259 D3 -0.34482 -0.00011 0.01579 -0.00222 0.01367 -0.33116 D4 1.68274 -0.00020 0.00989 -0.00415 0.00580 1.68854 D5 2.02154 -0.00008 -0.00663 0.00009 -0.00649 2.01504 D6 -2.17644 -0.00008 -0.00665 0.00006 -0.00654 -2.18299 D7 -0.07725 -0.00006 -0.00769 -0.00031 -0.00796 -0.08521 D8 0.02460 0.00002 -0.00029 0.00009 -0.00023 0.02437 D9 2.10980 0.00002 -0.00032 0.00006 -0.00028 2.10953 D10 -2.07419 0.00004 -0.00136 -0.00031 -0.00170 -2.07588 D11 -2.11934 -0.00001 -0.00095 -0.00022 -0.00115 -2.12049 D12 -0.03414 0.00000 -0.00097 -0.00025 -0.00120 -0.03533 D13 2.06506 0.00002 -0.00202 -0.00062 -0.00262 2.06245 D14 2.10027 0.00000 0.00056 0.00005 0.00062 2.10089 D15 -2.09771 0.00000 0.00054 0.00002 0.00057 -2.09714 D16 0.00149 0.00002 -0.00050 -0.00035 -0.00085 0.00064 D17 -1.81392 0.00023 0.00903 0.00419 0.01322 -1.80070 D18 2.58892 0.00028 0.00477 0.00367 0.00849 2.59741 D19 0.92246 -0.00004 0.00214 0.00026 0.00238 0.92485 D20 -0.95788 0.00001 -0.00212 -0.00026 -0.00235 -0.96023 D21 2.57667 -0.00008 -0.01106 -0.00491 -0.01609 2.56058 D22 0.69633 -0.00004 -0.01532 -0.00543 -0.02083 0.67550 D23 -0.63036 -0.00003 0.01773 0.00721 0.02498 -0.60538 D24 -2.51070 0.00002 0.01348 0.00670 0.02024 -2.49046 D25 -2.54745 -0.00020 -0.00297 -0.00362 -0.00662 -2.55407 D26 1.85237 -0.00024 -0.00440 -0.00357 -0.00799 1.84438 D27 0.97097 0.00002 0.00138 0.00021 0.00154 0.97251 D28 -0.91239 -0.00002 -0.00005 0.00025 0.00017 -0.91222 D29 -0.68818 0.00005 0.01495 0.00557 0.02058 -0.66760 D30 -2.57154 0.00001 0.01352 0.00562 0.01921 -2.55234 D31 2.51841 -0.00001 -0.01377 -0.00648 -0.02025 2.49816 D32 0.63504 -0.00004 -0.01520 -0.00644 -0.02162 0.61342 D33 -2.13217 -0.00004 0.00497 0.00314 0.00802 -2.12415 D34 2.06641 -0.00005 -0.00693 -0.00185 -0.00890 2.05751 D35 1.04611 0.00003 0.00865 0.00343 0.01207 1.05818 D36 -1.03850 0.00001 -0.00326 -0.00156 -0.00485 -1.04335 D37 2.65323 0.00002 -0.00570 -0.00264 -0.00841 2.64482 D38 0.56862 0.00001 -0.01761 -0.00763 -0.02532 0.54329 D39 -0.55096 0.00007 0.02199 0.00900 0.03094 -0.52002 D40 -2.63557 0.00006 0.01009 0.00401 0.01402 -2.62155 D41 -2.46156 0.00010 0.02555 -0.00954 0.01601 -2.44555 D42 -0.31226 -0.00009 0.02349 -0.01004 0.01344 -0.29882 D43 1.75873 -0.00031 0.02584 -0.01050 0.01534 1.77407 D44 1.28292 0.00002 0.00199 0.00033 0.00229 1.28521 D45 -1.31166 0.00002 -0.00231 -0.00048 -0.00274 -1.31440 D46 -0.61972 0.00005 0.01646 0.00678 0.02334 -0.59638 D47 3.06888 0.00005 0.01216 0.00597 0.01831 3.08720 D48 -3.10353 -0.00006 -0.01348 -0.00632 -0.02003 -3.12356 D49 0.58508 -0.00006 -0.01778 -0.00713 -0.02505 0.56002 D50 1.32029 0.00003 0.00236 0.00053 0.00285 1.32314 D51 -1.27156 0.00000 -0.00117 0.00004 -0.00112 -1.27268 D52 -3.06451 -0.00003 -0.01228 -0.00587 -0.01831 -3.08283 D53 0.62682 -0.00005 -0.01581 -0.00636 -0.02228 0.60453 D54 -0.57997 0.00007 0.01838 0.00746 0.02594 -0.55403 D55 3.11136 0.00005 0.01485 0.00697 0.02197 3.13334 D56 1.35406 -0.00005 0.00645 0.00233 0.00875 1.36281 D57 -1.34393 -0.00003 -0.00086 -0.00050 -0.00130 -1.34523 D58 -0.54442 0.00002 0.02148 0.00881 0.03044 -0.51398 D59 3.04078 0.00005 0.01418 0.00598 0.02039 3.06117 D60 -3.02294 -0.00008 -0.00896 -0.00447 -0.01360 -3.03654 D61 0.56226 -0.00005 -0.01626 -0.00731 -0.02365 0.53861 D62 1.62243 -0.00018 -0.00623 -0.00071 -0.00693 1.61549 D63 -1.51981 -0.00023 -0.00599 -0.00089 -0.00688 -1.52669 D64 -0.51372 0.00005 -0.00565 0.00078 -0.00487 -0.51859 D65 2.62723 0.00000 -0.00541 0.00060 -0.00481 2.62242 D66 -2.63776 -0.00014 -0.00613 -0.00011 -0.00625 -2.64400 D67 0.50319 -0.00019 -0.00590 -0.00028 -0.00619 0.49700 D68 -1.04366 -0.00009 -0.00793 -0.00343 -0.01130 -1.05497 D69 0.19819 0.00001 -0.00655 -0.00327 -0.00979 0.18840 D70 1.61550 -0.00011 -0.00388 -0.00280 -0.00665 1.60886 D71 2.85736 -0.00002 -0.00250 -0.00264 -0.00514 2.85222 D72 1.03884 0.00005 0.00768 0.00291 0.01054 1.04937 D73 -0.20742 0.00009 0.00597 0.00232 0.00825 -0.19917 D74 -1.62052 0.00006 0.00369 0.00224 0.00590 -1.61462 D75 -2.86678 0.00010 0.00198 0.00166 0.00362 -2.86316 D76 -3.11338 0.00008 0.00220 -0.00183 0.00037 -3.11301 D77 0.02882 0.00013 0.00199 -0.00167 0.00031 0.02914 D78 -1.04462 -0.00009 -0.00801 -0.00357 -0.01154 -1.05616 D79 0.19539 0.00005 -0.00731 -0.00240 -0.00970 0.18569 D80 1.61235 -0.00007 -0.00457 -0.00302 -0.00755 1.60480 D81 2.85235 0.00006 -0.00386 -0.00185 -0.00570 2.84665 D82 1.03320 0.00004 0.00736 0.00301 0.01032 1.04352 D83 -0.20940 -0.00002 0.00552 0.00266 0.00816 -0.20124 D84 -1.62250 0.00003 0.00385 0.00248 0.00629 -1.61621 D85 -2.86510 -0.00003 0.00201 0.00213 0.00412 -2.86098 D86 -1.09884 -0.00001 -0.01276 -0.00536 -0.01808 -1.11692 D87 0.14058 -0.00007 -0.01141 -0.00500 -0.01640 0.12418 D88 1.65082 -0.00001 -0.00618 -0.00284 -0.00901 1.64182 D89 2.89024 -0.00008 -0.00483 -0.00248 -0.00733 2.88291 D90 1.08047 0.00007 0.00451 0.00314 0.00757 1.08804 D91 -0.16251 -0.00006 0.00397 0.00222 0.00615 -0.15637 D92 -1.66848 0.00008 -0.00170 0.00076 -0.00099 -1.66947 D93 -2.91146 -0.00005 -0.00224 -0.00016 -0.00241 -2.91387 D94 -1.68038 0.00000 -0.01018 -0.00454 -0.01472 -1.69510 D95 1.07966 -0.00003 -0.00625 -0.00095 -0.00720 1.07247 D96 0.17077 -0.00003 -0.00410 -0.00292 -0.00697 0.16379 D97 2.93081 -0.00006 -0.00016 0.00068 0.00055 2.93136 D98 1.69680 -0.00004 0.00815 0.00331 0.01142 1.70822 D99 -1.02906 -0.00004 0.00713 0.00177 0.00887 -1.02019 D100 -0.17659 0.00000 0.00293 0.00205 0.00494 -0.17165 D101 -2.90244 0.00001 0.00190 0.00051 0.00238 -2.90006 D102 -1.70984 0.00000 -0.00902 -0.00363 -0.01262 -1.72245 D103 1.01621 0.00001 -0.00493 -0.00160 -0.00649 1.00972 D104 0.17734 0.00003 -0.00284 -0.00178 -0.00457 0.17277 D105 2.90339 0.00003 0.00125 0.00026 0.00156 2.90495 D106 1.66732 -0.00005 0.00627 0.00255 0.00881 1.67613 D107 -1.09047 -0.00008 0.00085 -0.00008 0.00077 -1.08970 D108 -0.18423 -0.00006 0.00202 0.00133 0.00332 -0.18092 D109 -2.94202 -0.00009 -0.00341 -0.00129 -0.00473 -2.94675 D110 -1.72794 0.00007 -0.01588 -0.00544 -0.02133 -1.74927 D111 0.86277 0.00007 -0.01347 -0.00552 -0.01906 0.84370 D112 0.28940 0.00005 -0.00323 0.00026 -0.00287 0.28652 D113 2.88011 0.00006 -0.00082 0.00018 -0.00061 2.87950 D114 1.71222 0.00003 0.00754 0.00323 0.01079 1.72301 D115 -0.87645 0.00010 0.01025 0.00436 0.01460 -0.86185 D116 -0.30331 0.00000 -0.00295 -0.00182 -0.00483 -0.30815 D117 -2.89199 0.00007 -0.00024 -0.00069 -0.00102 -2.89301 D118 -0.51040 0.00002 -0.00139 -0.00077 -0.00217 -0.51257 D119 2.29038 0.00000 -0.00007 0.00050 0.00039 2.29077 D120 -2.35847 0.00009 -0.00071 -0.00086 -0.00158 -2.36005 D121 0.44231 0.00006 0.00061 0.00040 0.00098 0.44329 D122 0.33746 -0.00008 -0.00789 -0.00211 -0.01000 0.32746 D123 1.76067 -0.00003 -0.00390 -0.00036 -0.00427 1.75640 D124 0.51841 0.00002 0.00343 0.00213 0.00558 0.52399 D125 -2.31570 -0.00002 -0.00007 -0.00082 -0.00083 -2.31653 D126 2.36956 0.00010 0.00280 0.00225 0.00507 2.37463 D127 -0.46455 0.00006 -0.00069 -0.00069 -0.00134 -0.46590 D128 -0.31781 -0.00015 0.00745 0.00304 0.01048 -0.30734 D129 -1.74123 -0.00016 0.00466 0.00147 0.00613 -1.73510 D130 -1.16100 0.00021 -0.00305 -0.00283 -0.00588 -1.16688 D131 1.68066 0.00022 -0.00017 -0.00001 -0.00017 1.68049 D132 1.14237 0.00012 -0.00154 0.00056 -0.00099 1.14138 D133 -1.67323 0.00012 -0.00197 -0.00074 -0.00272 -1.67595 D134 -0.50485 0.00006 -0.00122 -0.00075 -0.00200 -0.50685 D135 2.32496 0.00003 0.00385 0.00135 0.00512 2.33008 D136 -2.36198 0.00017 -0.00155 -0.00103 -0.00259 -2.36457 D137 0.46783 0.00014 0.00351 0.00107 0.00453 0.47236 D138 0.32141 -0.00019 -0.00999 -0.00522 -0.01520 0.30621 D139 1.73878 -0.00010 -0.00730 -0.00344 -0.01073 1.72805 D140 0.51429 0.00000 0.00237 0.00144 0.00384 0.51812 D141 -2.28874 0.00002 -0.00157 -0.00035 -0.00186 -2.29060 D142 2.35936 -0.00004 0.00183 0.00131 0.00315 2.36251 D143 -0.44367 -0.00003 -0.00211 -0.00047 -0.00255 -0.44621 D144 -0.33212 0.00009 0.00837 0.00240 0.01077 -0.32135 D145 -1.76125 0.00001 0.00520 0.00048 0.00567 -1.75558 D146 -0.43778 -0.00006 0.00355 0.00140 0.00491 -0.43287 D147 2.26239 0.00000 0.00025 0.00000 0.00020 2.26259 D148 -2.27803 -0.00009 0.00313 0.00117 0.00428 -2.27375 D149 0.42214 -0.00003 -0.00017 -0.00023 -0.00043 0.42171 D150 0.35055 0.00013 -0.00479 -0.00173 -0.00650 0.34405 D151 1.78628 0.00015 -0.00360 -0.00060 -0.00421 1.78207 D152 0.45514 -0.00004 0.00449 0.00056 0.00507 0.46020 D153 -2.25753 0.00003 -0.00120 -0.00015 -0.00131 -2.25884 D154 2.28867 -0.00017 0.00333 0.00039 0.00371 2.29238 D155 -0.42399 -0.00010 -0.00236 -0.00032 -0.00267 -0.42667 D156 -0.33731 0.00020 0.01164 0.00530 0.01695 -0.32036 D157 -1.78466 0.00008 0.00600 0.00267 0.00869 -1.77598 D158 -1.13848 -0.00010 -0.00031 -0.00099 -0.00130 -1.13979 D159 1.67424 -0.00011 0.00315 0.00073 0.00387 1.67811 D160 1.14960 0.00023 -0.00146 0.00138 -0.00006 1.14955 D161 -1.69228 0.00022 -0.00595 -0.00084 -0.00676 -1.69904 D162 -1.01918 -0.00022 0.00557 0.00125 0.00679 -1.01239 D163 1.64686 -0.00026 0.00480 0.00013 0.00494 1.65180 D164 1.02504 -0.00026 -0.00239 -0.00060 -0.00298 1.02206 D165 -1.64377 -0.00024 0.00014 0.00065 0.00076 -1.64300 Item Value Threshold Converged? Maximum Force 0.000885 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.104055 0.001800 NO RMS Displacement 0.014433 0.001200 NO Predicted change in Energy=-4.150154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.275167 0.439844 0.928542 2 16 0 1.032419 -0.390641 -1.801215 3 52 0 0.781350 -0.018244 5.048495 4 6 0 -0.434115 0.568817 -2.544901 5 48 0 3.544202 -0.143195 5.900652 6 6 0 -1.252644 -0.316724 -3.453696 7 48 0 -0.644650 2.410858 5.703335 8 8 0 -2.298563 -0.913679 -2.753543 9 48 0 -0.732995 -2.482361 5.116038 10 8 0 -1.066103 -0.520003 -4.659680 11 52 0 4.210093 0.312393 1.144952 12 52 0 -0.218987 2.988999 0.935392 13 1 0 -1.048570 0.980879 -1.744168 14 52 0 -0.306884 -2.162622 0.620601 15 1 0 0.011771 1.375895 -3.133180 16 52 0 5.243007 2.170149 5.966585 17 1 0 -2.813398 -1.510430 -3.345097 18 52 0 5.173866 -2.476442 5.508871 19 48 0 4.680130 -2.111949 2.601009 20 48 0 4.764251 2.388525 3.045588 21 52 0 -3.434563 2.760963 5.110563 22 52 0 0.624425 4.985120 5.730860 23 52 0 0.474299 -5.074462 4.758076 24 52 0 -3.545361 -2.623070 4.511287 25 48 0 1.252547 4.526245 2.868861 26 48 0 -2.686495 2.383205 2.268314 27 48 0 -2.899119 -1.679223 1.780532 28 48 0 1.168779 -4.207796 2.023480 29 48 0 3.436831 4.376506 5.557790 30 48 0 3.311016 -4.514782 4.713468 31 52 0 4.063149 5.179921 2.766900 32 52 0 3.963989 -4.809009 1.802071 33 48 0 -4.341161 0.145447 4.331179 34 52 0 -4.712684 0.501866 1.394038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.863600 0.000000 3 Te 4.174652 6.864419 0.000000 4 C 3.873381 1.903772 7.712435 0.000000 5 Cd 5.496393 8.104878 2.893983 9.362763 0.000000 6 C 5.115294 2.820934 8.747198 1.509994 10.513975 7 Cd 5.510829 8.184083 2.891856 8.454042 4.910051 8 O 5.306724 3.503703 8.435607 2.391128 10.470274 9 Cd 5.486995 7.439111 2.893038 8.251605 4.937786 10 O 6.134417 3.548429 9.895125 2.461144 11.528986 11 Te 2.945652 4.389962 5.206078 5.937123 4.823656 12 Te 2.954781 4.525152 5.192475 4.244526 6.973237 13 H 3.582715 2.492957 7.105429 1.090195 8.988903 14 Te 3.061134 3.286159 5.038735 4.182983 6.840167 15 H 4.355450 2.436493 8.335208 1.093738 9.818138 16 Te 6.642258 9.199207 5.053547 10.355644 2.870862 17 H 6.227673 4.292762 9.252092 3.259535 11.303640 18 Te 6.684609 8.656761 5.054589 10.275518 2.872862 19 Cd 4.571933 5.970618 5.057101 7.734494 4.006741 20 Cd 4.522494 6.718767 5.066328 7.847796 4.006185 21 Te 6.712559 8.812446 5.049927 8.509661 7.600101 22 Te 6.644190 9.262690 5.052119 9.439940 5.903689 23 Te 6.761235 8.079231 5.073851 9.273903 5.920066 24 Te 6.742031 8.110948 5.078793 8.346123 7.638195 25 Cd 4.523718 6.784824 5.062136 6.914831 6.020557 26 Cd 4.611551 6.171354 5.051961 5.615359 7.641869 27 Cd 4.758255 5.472325 5.194640 5.462535 7.800716 28 Cd 4.776062 5.405328 5.182004 6.801132 6.098860 29 Cd 6.449810 9.091856 5.159922 9.753785 4.533958 30 Cd 6.558862 8.040003 5.170136 9.620441 4.535919 31 Te 5.798339 7.815635 6.557195 8.348825 6.198812 32 Te 5.961818 6.410909 6.604536 8.195150 6.224501 33 Cd 6.573260 8.171230 5.175081 7.919894 8.045217 34 Te 6.006237 6.634185 6.618911 5.816001 9.428777 6 7 8 9 10 6 C 0.000000 7 Cd 9.573953 0.000000 8 O 1.393024 9.236166 0.000000 9 Cd 8.854398 4.929129 8.175700 0.000000 10 O 1.237140 10.777738 2.303757 9.976295 0.000000 11 Te 7.168322 6.982187 7.685318 6.929234 7.888274 12 Te 5.591095 4.821691 5.758800 6.904909 6.658493 13 H 2.155901 7.594293 2.484084 7.691296 3.279202 14 Te 4.571837 6.845800 4.112358 4.526892 5.581754 15 H 2.136922 8.921101 3.274739 9.137309 2.662037 16 Te 11.709813 5.898453 11.934233 7.621147 12.647502 17 H 1.967913 10.097231 0.985445 8.767185 2.400440 18 Te 11.237972 7.601226 11.249307 5.919912 12.089842 19 Cd 8.664877 7.644180 8.877457 5.980342 9.395270 20 Cd 9.260782 6.026635 9.716883 7.630989 10.090773 21 Te 9.358390 2.873598 8.754294 5.898385 10.575064 22 Te 10.769820 2.870215 10.738938 7.614713 11.879713 23 Te 9.646326 7.627292 9.023597 2.881785 10.574028 24 Te 8.603298 5.930897 7.566655 2.880091 9.730172 25 Cd 8.348956 4.013534 8.591542 7.623171 9.355196 26 Cd 6.487446 3.996156 6.019883 5.966525 7.684490 27 Cd 5.653709 6.099162 4.637301 4.057429 6.795591 28 Cd 7.141651 7.786941 6.759705 4.019675 7.953562 29 Cd 11.190374 4.532487 11.399959 8.039070 12.192166 30 Cd 10.254425 8.036891 10.009574 4.543877 11.089334 31 Te 9.857311 6.201107 10.396087 9.339808 10.674851 32 Te 8.661233 9.412008 8.668723 6.201397 9.244004 33 Cd 8.387897 4.547428 7.448976 4.532134 9.591891 34 Te 6.011862 6.226009 5.003416 6.212634 7.140677 11 12 13 14 15 11 Te 0.000000 12 Te 5.179274 0.000000 13 H 6.037170 3.449752 0.000000 14 Te 5.177231 5.161977 4.002977 0.000000 15 H 6.087640 4.382766 1.791568 5.168512 0.000000 16 Te 5.269375 7.471064 10.022675 8.840460 10.526272 17 H 8.533032 6.730409 3.447349 4.736531 4.044423 18 Te 5.267850 8.937036 10.162595 7.350665 10.778347 19 Cd 2.866789 7.266038 7.827142 5.366087 8.175547 20 Cd 2.868768 5.444829 7.662383 7.232559 7.860576 21 Te 8.953342 5.274844 7.473218 7.360966 9.041844 22 Te 7.464713 5.262353 8.643431 8.835853 9.590259 23 Te 7.485254 8.950584 9.014736 5.119352 10.202596 24 Te 8.949649 7.439563 7.638921 5.083028 9.331816 25 Cd 5.429133 2.875212 6.256580 7.226855 6.891207 26 Cd 7.287875 2.869192 4.555143 5.389067 6.121394 27 Cd 7.410222 5.448822 4.787920 2.880763 6.477005 28 Cd 5.518471 7.409702 6.784848 2.885895 7.688135 29 Cd 6.048809 6.054482 9.217792 9.008409 9.811609 30 Cd 6.069948 9.112711 9.534639 5.947555 10.351569 31 Te 5.132751 5.146966 8.006956 8.810035 8.105259 32 Te 5.169249 8.891420 8.439452 5.161356 8.844759 33 Cd 9.127095 6.050576 6.960527 5.947349 8.728040 34 Te 8.928263 5.156500 4.848042 5.206608 6.601523 16 17 18 19 20 16 Te 0.000000 17 H 12.851449 0.000000 18 Te 4.669592 11.963373 0.000000 19 Cd 5.475427 9.584934 2.971916 0.000000 20 Cd 2.968016 10.651923 5.468405 4.523162 0.000000 21 Te 8.739683 9.493621 10.084349 9.792414 8.463060 22 Te 5.413957 11.678347 8.741944 8.752891 5.575944 23 Te 8.757024 9.443129 5.422115 5.578390 8.776815 24 Te 10.115743 7.968469 8.777333 8.459852 9.813970 25 Cd 5.574124 9.570090 8.448906 7.475674 4.114990 26 Cd 8.752120 6.832780 9.792989 8.636218 7.491181 27 Cd 9.931512 5.129123 8.927998 7.635800 8.767792 28 Cd 8.533792 7.207991 5.584466 4.129855 7.581793 29 Cd 2.880520 12.368620 7.069836 7.237983 3.467748 30 Cd 7.070445 10.558174 2.873622 3.480023 7.249094 31 Te 4.548492 11.375596 8.208044 7.319806 2.891557 32 Te 8.227255 9.127262 4.543681 2.902635 7.347874 33 Cd 9.931277 8.000075 9.939668 9.459018 9.465341 34 Te 11.081838 5.487806 11.115126 9.824142 9.803030 21 22 23 24 25 21 Te 0.000000 22 Te 4.669799 0.000000 23 Te 8.763409 10.107623 0.000000 24 Te 5.418415 8.761223 4.714647 0.000000 25 Cd 5.487299 2.965829 9.815721 8.765283 0.000000 26 Cd 2.963222 5.451732 8.473862 5.552600 4.524305 27 Cd 5.575936 8.510813 5.636787 2.960659 7.545106 28 Cd 8.904181 9.927271 2.951512 5.560903 8.775259 29 Cd 7.072909 2.882705 9.936646 9.941843 3.467544 30 Cd 9.929601 9.924767 2.891746 7.115431 9.454102 31 Te 8.219477 4.543989 11.045225 11.037163 2.887416 32 Te 11.090048 11.068561 4.581088 8.276987 9.779414 33 Cd 2.875810 7.073796 7.114657 2.886247 7.253919 34 Te 4.533175 8.209283 8.325682 4.565644 7.345387 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.097129 0.000000 28 Cd 7.639658 4.795883 0.000000 29 Cd 7.231115 9.543783 9.556446 0.000000 30 Cd 9.462089 7.430228 3.452456 8.932173 0.000000 31 Te 7.323108 9.823134 9.851867 2.970996 9.916758 32 Te 9.806848 7.543094 2.867696 9.937656 2.998196 33 Cd 3.464230 3.451769 7.391592 8.938881 8.967703 34 Te 2.899869 2.862786 7.561000 9.938021 10.028217 31 32 33 34 31 Te 0.000000 32 Te 10.035908 0.000000 33 Cd 9.920954 9.995926 0.000000 34 Te 10.039133 10.181185 2.981923 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.078239 -0.020118 2.442921 2 16 0 -1.097798 0.942923 4.939570 3 52 0 0.244044 -0.047391 -1.719183 4 6 0 -2.424003 -0.296827 5.512758 5 48 0 3.017769 0.713782 -2.038873 6 6 0 -3.605225 0.420180 6.121607 7 48 0 -0.394219 -2.807363 -2.300565 8 8 0 -4.583616 0.667585 5.161368 9 48 0 -1.754067 1.929335 -2.404589 10 8 0 -3.738947 0.763769 7.302531 11 52 0 2.719407 0.840411 2.773882 12 52 0 -0.894070 -2.859563 2.494863 13 1 0 -2.734966 -0.918053 4.672575 14 52 0 -2.254758 2.103456 2.091158 15 1 0 -1.940376 -0.910295 6.278279 16 52 0 5.184328 -1.081345 -1.468446 17 1 0 -5.340252 1.158501 5.558363 18 52 0 3.928776 3.412134 -1.661647 19 48 0 2.913044 3.174859 1.121207 20 48 0 4.145639 -1.173005 1.310375 21 52 0 -3.084236 -3.813742 -2.207976 22 52 0 1.418093 -4.961157 -1.739469 23 52 0 -1.296565 4.765332 -2.175461 24 52 0 -4.583135 1.390684 -2.370657 25 48 0 1.281941 -4.120675 1.101516 26 48 0 -3.083420 -3.022102 0.647543 27 48 0 -4.344376 0.874532 0.534869 28 48 0 -1.031055 4.336223 0.732596 29 48 0 3.901909 -3.636702 -1.117807 30 48 0 1.512413 4.960666 -1.516915 31 52 0 4.075740 -4.017808 1.823513 32 52 0 1.427677 5.653127 1.398989 33 48 0 -4.726639 -1.464640 -1.974485 34 52 0 -5.634865 -1.660248 0.859015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0114428 0.0112577 0.0081140 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3269.4972246496 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12134 LenP2D= 29835. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.129285490 A.U. after 15 cycles Convg = 0.3217D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12134 LenP2D= 29835. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000294255 0.000036159 -0.001074011 2 16 0.000526448 -0.000211169 0.001050206 3 52 -0.000123222 -0.000122821 0.000761000 4 6 -0.000499969 0.000222798 -0.001386169 5 48 -0.000075942 0.000083683 -0.000115525 6 6 -0.001169514 -0.000476536 0.002036664 7 48 0.000170194 -0.000066987 -0.000063999 8 8 0.000316795 -0.000121727 -0.001463244 9 48 0.000133690 0.000121614 -0.000004206 10 8 0.000195939 0.000381197 -0.000439275 11 52 0.000095321 0.000025605 0.000039534 12 52 -0.000121825 0.000205410 0.000186486 13 1 0.000037890 -0.000052104 -0.000042333 14 52 -0.000151891 0.000236080 -0.000080791 15 1 0.000262221 -0.000085063 0.000340059 16 52 -0.000183480 0.000142427 0.000082136 17 1 0.000197560 0.000195920 0.000546897 18 52 -0.000236565 -0.000245799 -0.000104339 19 48 -0.000017364 0.000025760 -0.000013697 20 48 0.000060010 -0.000355259 -0.000020953 21 52 -0.000082172 -0.000182973 0.000027455 22 52 0.000105856 -0.000145620 0.000108088 23 52 0.000325953 0.000047976 0.000145283 24 52 -0.000137074 0.000247832 0.000175767 25 48 -0.000149790 -0.000017605 -0.000119768 26 48 0.000279112 0.000328783 -0.000058587 27 48 0.000343297 -0.000476215 -0.000174196 28 48 0.000206909 0.000055117 -0.000236565 29 48 -0.000160937 -0.000173578 0.000260987 30 48 -0.000174646 0.000217281 -0.000591035 31 52 0.000086005 0.000179406 -0.000328578 32 52 -0.000230212 0.000041650 0.000639443 33 48 0.000185991 -0.000170829 0.000494760 34 52 -0.000308844 0.000109589 -0.000577494 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036664 RMS 0.000419985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000993414 RMS 0.000190315 Search for a local minimum. Step number 33 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 DE= -1.06D-04 DEPred=-4.15D-05 R= 2.55D+00 SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.0454D+00 6.6759D-01 Trust test= 2.55D+00 RLast= 2.23D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 ITU= -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00072 0.00226 0.00266 0.00650 0.00719 Eigenvalues --- 0.01101 0.01237 0.01297 0.01388 0.01445 Eigenvalues --- 0.01491 0.01518 0.01723 0.02253 0.02441 Eigenvalues --- 0.02510 0.02594 0.02690 0.02749 0.02955 Eigenvalues --- 0.03430 0.03465 0.03525 0.04145 0.04922 Eigenvalues --- 0.05100 0.05674 0.05733 0.05874 0.06017 Eigenvalues --- 0.06081 0.06396 0.06476 0.06557 0.06631 Eigenvalues --- 0.06652 0.06690 0.06937 0.06981 0.07078 Eigenvalues --- 0.07187 0.07256 0.07273 0.07410 0.07515 Eigenvalues --- 0.07555 0.07610 0.07638 0.07756 0.07822 Eigenvalues --- 0.07876 0.07931 0.08019 0.08167 0.08324 Eigenvalues --- 0.08391 0.08412 0.08519 0.08568 0.08873 Eigenvalues --- 0.09399 0.09423 0.09736 0.09873 0.10161 Eigenvalues --- 0.10276 0.10727 0.11361 0.11896 0.12171 Eigenvalues --- 0.12279 0.12573 0.12831 0.13106 0.13379 Eigenvalues --- 0.14361 0.15351 0.15531 0.15907 0.16110 Eigenvalues --- 0.16423 0.17374 0.17799 0.18902 0.19898 Eigenvalues --- 0.22194 0.23237 0.26147 0.28977 0.31531 Eigenvalues --- 0.37261 0.38479 0.41943 0.45487 0.57124 Eigenvalues --- 0.88958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.37787740D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.25421 -2.45390 -0.22079 0.18497 0.23551 Iteration 1 RMS(Cart)= 0.04054602 RMS(Int)= 0.01027972 Iteration 2 RMS(Cart)= 0.01286277 RMS(Int)= 0.00042813 Iteration 3 RMS(Cart)= 0.00005047 RMS(Int)= 0.00042690 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042690 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.41142 -0.00055 -0.05100 -0.00926 -0.06026 5.35116 R2 7.88895 0.00047 0.33316 0.07076 0.40316 8.29211 R3 5.56648 0.00006 -0.00567 0.00232 -0.00302 5.56345 R4 5.58373 0.00023 -0.00903 0.00349 -0.00523 5.57850 R5 5.78470 -0.00007 -0.00081 0.00265 0.00226 5.78696 R6 3.59761 0.00070 -0.00038 0.00262 0.00225 3.59985 R7 5.46883 -0.00021 -0.01393 -0.00330 -0.01662 5.45222 R8 5.46482 -0.00019 -0.01531 -0.00348 -0.01811 5.44671 R9 5.46705 -0.00019 -0.01347 -0.00284 -0.01580 5.45125 R10 2.85348 -0.00014 -0.00070 -0.00054 -0.00124 2.85224 R11 2.06017 -0.00007 -0.00051 0.00015 -0.00036 2.05981 R12 2.06686 -0.00014 -0.00079 -0.00017 -0.00096 2.06591 R13 5.42514 -0.00006 0.00127 0.00134 0.00267 5.42781 R14 5.42892 -0.00003 0.00078 0.00172 0.00254 5.43146 R15 2.63243 -0.00087 0.00042 -0.00054 -0.00011 2.63232 R16 2.33786 0.00039 -0.00192 0.00112 -0.00080 2.33705 R17 5.43031 0.00002 -0.00045 0.00230 0.00189 5.43220 R18 5.42392 -0.00010 0.00109 0.00125 0.00241 5.42633 R19 1.86222 -0.00055 -0.00148 0.00044 -0.00104 1.86119 R20 5.44578 -0.00009 0.00493 0.00208 0.00685 5.45264 R21 5.44258 0.00001 -0.00302 0.00195 -0.00110 5.44148 R22 5.41745 -0.00010 -0.00167 0.00042 -0.00114 5.41630 R23 5.42119 -0.00009 -0.00118 0.00047 -0.00066 5.42053 R24 5.43336 -0.00011 0.00186 0.00009 0.00195 5.43531 R25 5.42199 -0.00014 0.00115 -0.00179 -0.00060 5.42138 R26 5.44385 -0.00017 -0.00234 -0.00141 -0.00358 5.44027 R27 5.45355 -0.00006 0.00380 0.00111 0.00501 5.45857 R28 5.60874 0.00023 -0.00478 0.00379 -0.00081 5.60792 R29 5.44339 -0.00020 -0.00092 0.00000 -0.00134 5.44205 R30 5.61611 -0.00038 -0.00121 0.00241 0.00138 5.61748 R31 5.43036 -0.00018 -0.00137 -0.00010 -0.00188 5.42848 R32 5.48519 -0.00014 -0.00154 0.00134 -0.00031 5.48487 R33 5.46425 0.00019 -0.00392 0.00144 -0.00258 5.46167 R34 5.59968 0.00028 -0.00304 0.00291 0.00000 5.59968 R35 5.43449 -0.00017 -0.00149 -0.00019 -0.00217 5.43232 R36 5.60461 0.00025 -0.00552 0.00387 -0.00157 5.60304 R37 5.44752 -0.00023 -0.00159 -0.00009 -0.00211 5.44542 R38 5.57755 -0.00016 -0.01579 0.00324 -0.01250 5.56505 R39 5.46461 -0.00032 0.00546 -0.00034 0.00470 5.46931 R40 5.59483 0.00043 0.00321 0.00582 0.00928 5.60411 R41 5.45422 -0.00030 0.00003 -0.00106 -0.00153 5.45268 R42 5.45643 0.00011 0.00029 0.00060 0.00077 5.45720 R43 5.47996 0.00032 0.00122 0.00204 0.00322 5.48318 R44 5.40988 0.00033 -0.01109 0.00075 -0.01038 5.39950 R45 5.41916 -0.00027 -0.00159 -0.00022 -0.00184 5.41732 A1 2.68809 -0.00036 -0.02183 -0.00590 -0.02725 2.66084 A2 1.71322 0.00011 0.02661 0.00638 0.03250 1.74572 A3 1.78191 0.00023 0.03166 0.00608 0.03730 1.81921 A4 1.17422 -0.00038 0.00750 -0.00052 0.00741 1.18163 A5 1.61141 0.00000 -0.02200 -0.00383 -0.02596 1.58546 A6 1.60337 -0.00003 -0.02065 -0.00412 -0.02490 1.57847 A7 1.51562 0.00002 -0.02895 -0.00544 -0.03437 1.48125 A8 2.14241 0.00004 0.00510 0.00117 0.00449 2.14690 A9 2.07778 -0.00007 0.00146 -0.00048 -0.00079 2.07699 A10 2.06275 0.00003 -0.00375 -0.00036 -0.00582 2.05693 A11 1.86661 0.00006 -0.01370 -0.00003 -0.01373 1.85289 A12 1.75423 -0.00003 -0.02723 -0.00629 -0.03319 1.72104 A13 1.76159 -0.00001 -0.02670 -0.00627 -0.03269 1.72889 A14 1.75018 -0.00003 -0.02939 -0.00631 -0.03550 1.71468 A15 2.02679 0.00002 0.01677 0.00392 0.01853 2.04532 A16 2.04438 0.00000 0.02006 0.00418 0.02199 2.06636 A17 2.03985 0.00002 0.01475 0.00333 0.01576 2.05561 A18 1.93598 0.00051 -0.00125 0.00044 -0.00081 1.93518 A19 1.91532 -0.00023 0.00024 0.00090 0.00114 1.91646 A20 1.84207 -0.00037 -0.00075 0.00016 -0.00058 1.84148 A21 1.93713 -0.00015 -0.00150 0.00014 -0.00136 1.93577 A22 1.90712 0.00025 0.00150 -0.00129 0.00020 1.90732 A23 1.92401 -0.00001 0.00184 -0.00036 0.00148 1.92549 A24 2.13755 0.00002 0.00176 0.00065 0.00287 2.14043 A25 2.13704 -0.00006 0.00177 0.00040 0.00253 2.13957 A26 1.89854 0.00004 -0.00022 0.00058 -0.00060 1.89794 A27 1.93459 0.00099 -0.00058 0.00045 -0.00013 1.93446 A28 2.21595 -0.00093 0.00106 -0.00126 -0.00020 2.21575 A29 2.13265 -0.00006 -0.00048 0.00081 0.00032 2.13297 A30 2.13457 -0.00001 0.00250 0.00068 0.00354 2.13811 A31 2.13828 0.00001 0.00238 0.00100 0.00390 2.14218 A32 1.89862 0.00002 -0.00193 -0.00006 -0.00297 1.89565 A33 1.92842 0.00047 0.00058 -0.00103 -0.00044 1.92798 A34 2.14591 -0.00001 -0.00043 0.00031 0.00006 2.14597 A35 2.15058 0.00006 0.00384 0.00087 0.00527 2.15586 A36 1.91672 -0.00007 0.00210 0.00038 0.00146 1.91818 A37 1.81035 -0.00003 0.00792 0.00150 0.00945 1.81980 A38 1.78219 -0.00002 0.01049 0.00129 0.01207 1.79426 A39 1.81712 -0.00008 0.00086 0.00004 0.00034 1.81746 A40 1.77625 -0.00001 0.00731 0.00158 0.00922 1.78547 A41 1.82741 -0.00001 0.01423 0.00270 0.01704 1.84445 A42 1.81381 0.00004 -0.00499 0.00020 -0.00525 1.80856 A43 1.85656 0.00007 0.00960 0.00337 0.01227 1.86883 A44 1.86432 -0.00004 0.01866 0.00406 0.02282 1.88714 A45 1.96417 -0.00010 0.01415 0.00245 0.01574 1.97991 A46 1.51200 -0.00002 0.01125 0.00153 0.01278 1.52478 A47 1.81616 -0.00008 0.00249 -0.00004 0.00240 1.81856 A48 1.26907 0.00012 0.00045 -0.00066 -0.00034 1.26873 A49 1.51034 0.00005 0.00830 0.00178 0.01004 1.52039 A50 1.81946 0.00011 0.00167 -0.00020 0.00141 1.82087 A51 1.27497 -0.00008 0.00161 -0.00125 0.00036 1.27533 A52 2.24967 0.00010 0.00125 0.00030 0.00161 2.25128 A53 2.22122 0.00029 0.00278 0.00083 0.00358 2.22479 A54 1.76842 -0.00038 -0.00025 -0.00070 -0.00113 1.76730 A55 2.25228 0.00006 0.00012 0.00057 0.00075 2.25303 A56 2.19931 -0.00017 0.00227 -0.00053 0.00170 2.20101 A57 1.77725 0.00010 -0.00034 0.00025 -0.00016 1.77709 A58 1.50798 0.00001 0.00950 0.00196 0.01142 1.51940 A59 1.82468 -0.00009 0.00446 -0.00019 0.00415 1.82884 A60 1.26997 0.00014 0.00174 -0.00101 0.00060 1.27057 A61 1.51639 0.00005 0.00978 0.00167 0.01146 1.52785 A62 1.81464 -0.00006 0.00198 -0.00027 0.00163 1.81627 A63 1.26901 0.00006 0.00186 -0.00097 0.00081 1.26982 A64 1.52032 0.00005 0.00487 0.00130 0.00593 1.52625 A65 1.81192 0.00007 0.00284 -0.00028 0.00237 1.81429 A66 1.26407 -0.00013 0.00139 -0.00179 -0.00050 1.26357 A67 1.53574 -0.00002 0.01661 0.00335 0.01986 1.55560 A68 1.80851 -0.00015 0.00253 -0.00049 0.00191 1.81042 A69 1.26278 0.00017 -0.00064 -0.00072 -0.00144 1.26135 A70 2.24369 -0.00005 0.00335 0.00005 0.00342 2.24711 A71 2.20866 -0.00016 0.00332 -0.00057 0.00272 2.21137 A72 1.77747 0.00020 -0.00304 0.00068 -0.00247 1.77500 A73 2.25983 0.00001 0.00455 0.00036 0.00500 2.26482 A74 2.21157 -0.00025 0.00290 -0.00034 0.00239 2.21397 A75 1.76756 0.00023 -0.00345 0.00005 -0.00346 1.76409 A76 2.11099 0.00007 -0.02149 -0.00349 -0.02469 2.08629 A77 2.26990 -0.00029 0.02334 0.00164 0.02490 2.29480 A78 1.80198 0.00018 0.00051 -0.00021 0.00015 1.80212 A79 2.13906 0.00005 0.00057 -0.00064 0.00025 2.13931 A80 2.22617 0.00034 -0.00835 -0.00101 -0.00958 2.21659 A81 1.81246 -0.00038 0.00455 0.00018 0.00462 1.81709 A82 2.44173 0.00014 0.00372 0.00076 0.00373 2.44547 A83 2.44798 -0.00016 0.00303 0.00069 0.00302 2.45100 A84 1.58486 0.00004 -0.00475 0.00030 -0.00491 1.57995 A85 1.59523 -0.00007 0.00041 0.00070 0.00070 1.59593 A86 2.44738 0.00024 0.00240 0.00106 0.00256 2.44994 A87 1.58174 0.00008 -0.01376 0.00073 -0.01356 1.56818 D1 1.78149 -0.00013 0.01085 0.00526 0.01606 1.79755 D2 -2.53259 -0.00025 -0.00547 0.00424 -0.00211 -2.53470 D3 -0.33116 -0.00009 0.01955 0.00989 0.03033 -0.30082 D4 1.68854 -0.00015 0.00420 0.00728 0.01151 1.70005 D5 2.01504 -0.00004 -0.00544 0.00175 -0.00366 2.01139 D6 -2.18299 -0.00003 -0.00539 0.00187 -0.00352 -2.18651 D7 -0.08521 -0.00002 -0.00832 0.00133 -0.00695 -0.09216 D8 0.02437 0.00004 -0.00037 0.00031 -0.00020 0.02417 D9 2.10953 0.00005 -0.00032 0.00042 -0.00007 2.10946 D10 -2.07588 0.00006 -0.00325 -0.00011 -0.00350 -2.07938 D11 -2.12049 0.00000 -0.00230 -0.00033 -0.00246 -2.12295 D12 -0.03533 0.00001 -0.00224 -0.00021 -0.00233 -0.03766 D13 2.06245 0.00002 -0.00517 -0.00075 -0.00576 2.05668 D14 2.10089 -0.00003 0.00113 -0.00011 0.00105 2.10194 D15 -2.09714 -0.00002 0.00118 0.00001 0.00119 -2.09595 D16 0.00064 -0.00001 -0.00175 -0.00053 -0.00224 -0.00160 D17 -1.80070 0.00026 0.02570 0.00583 0.03153 -1.76917 D18 2.59741 0.00036 0.01898 0.00490 0.02414 2.62155 D19 0.92485 -0.00009 0.00337 0.00036 0.00366 0.92851 D20 -0.96023 0.00001 -0.00335 -0.00057 -0.00372 -0.96395 D21 2.56058 -0.00012 -0.03500 -0.00694 -0.04260 2.51798 D22 0.67550 -0.00002 -0.04172 -0.00786 -0.04998 0.62552 D23 -0.60538 -0.00011 0.04865 0.00871 0.05736 -0.54802 D24 -2.49046 -0.00001 0.04192 0.00779 0.04998 -2.44048 D25 -2.55407 -0.00029 -0.01764 -0.00518 -0.02323 -2.57731 D26 1.84438 -0.00032 -0.01905 -0.00676 -0.02615 1.81822 D27 0.97251 0.00002 0.00226 0.00081 0.00282 0.97534 D28 -0.91222 -0.00002 0.00084 -0.00077 -0.00009 -0.91231 D29 -0.66760 0.00004 0.04138 0.00795 0.04968 -0.61793 D30 -2.55234 0.00000 0.03996 0.00637 0.04676 -2.50558 D31 2.49816 0.00003 -0.04173 -0.00757 -0.04927 2.44889 D32 0.61342 -0.00001 -0.04314 -0.00915 -0.05218 0.56124 D33 -2.12415 -0.00006 0.01789 0.00513 0.02288 -2.10127 D34 2.05751 0.00003 -0.01303 -0.00160 -0.01495 2.04256 D35 1.05818 -0.00003 0.02267 0.00475 0.02736 1.08554 D36 -1.04335 0.00007 -0.00825 -0.00197 -0.01047 -1.05382 D37 2.64482 -0.00001 -0.01860 -0.00263 -0.02143 2.62339 D38 0.54329 0.00008 -0.04953 -0.00936 -0.05927 0.48403 D39 -0.52002 0.00000 0.06148 0.01232 0.07351 -0.44651 D40 -2.62155 0.00009 0.03056 0.00560 0.03567 -2.58588 D41 -2.44555 0.00000 0.05513 -0.00895 0.04618 -2.39936 D42 -0.29882 -0.00001 0.05256 -0.00786 0.04470 -0.25412 D43 1.77407 -0.00034 0.05445 -0.00774 0.04671 1.82078 D44 1.28521 0.00002 0.00345 0.00200 0.00529 1.29050 D45 -1.31440 0.00002 -0.00409 -0.00189 -0.00568 -1.32008 D46 -0.59638 0.00004 0.04429 0.01156 0.05640 -0.53998 D47 3.08720 0.00004 0.03676 0.00767 0.04543 3.13263 D48 -3.12356 -0.00003 -0.04013 -0.00770 -0.04908 3.11055 D49 0.56002 -0.00003 -0.04767 -0.01158 -0.06004 0.49998 D50 1.32314 0.00003 0.00471 0.00166 0.00615 1.32928 D51 -1.27268 0.00000 -0.00142 -0.00198 -0.00327 -1.27596 D52 -3.08283 0.00000 -0.03643 -0.00790 -0.04523 -3.12806 D53 0.60453 -0.00003 -0.04256 -0.01154 -0.05465 0.54989 D54 -0.55403 0.00005 0.04977 0.01161 0.06181 -0.49222 D55 3.13334 0.00002 0.04364 0.00797 0.05239 -3.09746 D56 1.36281 -0.00006 0.01578 0.00373 0.01921 1.38202 D57 -1.34523 -0.00001 -0.00099 -0.00097 -0.00179 -1.34702 D58 -0.51398 -0.00001 0.05812 0.01342 0.07226 -0.44171 D59 3.06117 0.00004 0.04135 0.00872 0.05127 3.11243 D60 -3.03654 -0.00008 -0.02771 -0.00619 -0.03483 -3.07137 D61 0.53861 -0.00003 -0.04449 -0.01089 -0.05583 0.48278 D62 1.61549 -0.00008 -0.03080 -0.00176 -0.03257 1.58293 D63 -1.52669 -0.00014 -0.03152 -0.00293 -0.03445 -1.56114 D64 -0.51859 -0.00003 -0.02921 -0.00331 -0.03252 -0.55111 D65 2.62242 -0.00010 -0.02993 -0.00448 -0.03441 2.58801 D66 -2.64400 -0.00010 -0.03154 -0.00208 -0.03362 -2.67763 D67 0.49700 -0.00016 -0.03226 -0.00325 -0.03551 0.46149 D68 -1.05497 -0.00011 -0.02158 -0.00652 -0.02778 -1.08275 D69 0.18840 0.00003 -0.01828 -0.00677 -0.02485 0.16355 D70 1.60886 -0.00014 -0.01448 -0.00315 -0.01743 1.59143 D71 2.85222 0.00000 -0.01117 -0.00340 -0.01449 2.83773 D72 1.04937 0.00004 0.02022 0.00589 0.02584 1.07521 D73 -0.19917 0.00013 0.01639 0.00665 0.02279 -0.17639 D74 -1.61462 0.00004 0.01312 0.00243 0.01538 -1.59924 D75 -2.86316 0.00013 0.00929 0.00320 0.01232 -2.85084 D76 -3.11301 0.00006 0.00158 -0.00108 0.00050 -3.11251 D77 0.02914 0.00012 0.00226 0.00002 0.00228 0.03142 D78 -1.05616 -0.00011 -0.02278 -0.00657 -0.02909 -1.08525 D79 0.18569 0.00006 -0.01885 -0.00702 -0.02570 0.15999 D80 1.60480 -0.00008 -0.01638 -0.00310 -0.01921 1.58559 D81 2.84665 0.00009 -0.01245 -0.00355 -0.01582 2.83083 D82 1.04352 0.00004 0.02006 0.00634 0.02609 1.06961 D83 -0.20124 -0.00004 0.01566 0.00684 0.02227 -0.17897 D84 -1.61621 0.00003 0.01360 0.00297 0.01631 -1.59990 D85 -2.86098 -0.00006 0.00921 0.00347 0.01249 -2.84849 D86 -1.11692 0.00003 -0.03468 -0.00811 -0.04249 -1.15941 D87 0.12418 -0.00010 -0.03228 -0.00957 -0.04169 0.08249 D88 1.64182 0.00002 -0.01937 -0.00385 -0.02309 1.61873 D89 2.88291 -0.00011 -0.01697 -0.00531 -0.02228 2.86064 D90 1.08804 0.00011 0.01423 0.00609 0.01994 1.10798 D91 -0.15637 -0.00007 0.01074 0.00589 0.01637 -0.14000 D92 -1.66947 0.00014 0.00001 0.00197 0.00177 -1.66769 D93 -2.91387 -0.00004 -0.00348 0.00176 -0.00180 -2.91567 D94 -1.69510 0.00001 -0.02917 -0.00420 -0.03332 -1.72842 D95 1.07247 -0.00002 -0.01371 -0.00251 -0.01623 1.05624 D96 0.16379 -0.00005 -0.01488 -0.00229 -0.01690 0.14689 D97 2.93136 -0.00007 0.00058 -0.00060 0.00018 2.93154 D98 1.70822 -0.00006 0.02358 0.00372 0.02704 1.73527 D99 -1.02019 -0.00007 0.01618 0.00264 0.01858 -1.00161 D100 -0.17165 0.00000 0.01130 0.00166 0.01268 -0.15897 D101 -2.90006 -0.00001 0.00390 0.00058 0.00422 -2.89585 D102 -1.72245 0.00002 -0.02548 -0.00386 -0.02912 -1.75158 D103 1.00972 0.00002 -0.01279 -0.00315 -0.01575 0.99397 D104 0.17277 0.00003 -0.00927 -0.00037 -0.00935 0.16342 D105 2.90495 0.00002 0.00342 0.00034 0.00402 2.90897 D106 1.67613 -0.00006 0.01741 0.00265 0.02004 1.69617 D107 -1.08970 -0.00005 0.00169 0.00238 0.00407 -1.08563 D108 -0.18092 -0.00006 0.00640 -0.00005 0.00611 -0.17481 D109 -2.94675 -0.00006 -0.00932 -0.00032 -0.00986 -2.95661 D110 -1.74927 0.00016 -0.04154 -0.00428 -0.04595 -1.79522 D111 0.84370 0.00009 -0.03687 -0.00976 -0.04697 0.79673 D112 0.28652 0.00011 -0.00573 0.00401 -0.00126 0.28526 D113 2.87950 0.00004 -0.00105 -0.00147 -0.00228 2.87722 D114 1.72301 0.00001 0.02145 0.00286 0.02440 1.74741 D115 -0.86185 0.00010 0.02792 0.00643 0.03429 -0.82756 D116 -0.30815 0.00000 -0.00905 -0.00504 -0.01440 -0.32255 D117 -2.89301 0.00009 -0.00259 -0.00148 -0.00451 -2.89752 D118 -0.51257 0.00004 -0.00559 -0.00056 -0.00627 -0.51884 D119 2.29077 0.00000 0.00097 0.00016 0.00097 2.29173 D120 -2.36005 0.00014 -0.00432 -0.00010 -0.00452 -2.36457 D121 0.44329 0.00010 0.00224 0.00062 0.00271 0.44600 D122 0.32746 -0.00010 -0.01977 0.00186 -0.01785 0.30961 D123 1.75640 -0.00005 -0.00826 0.00335 -0.00488 1.75153 D124 0.52399 0.00003 0.01157 0.00145 0.01320 0.53719 D125 -2.31653 -0.00004 -0.00134 -0.00012 -0.00121 -2.31774 D126 2.37463 0.00014 0.01030 0.00083 0.01130 2.38592 D127 -0.46590 0.00007 -0.00260 -0.00074 -0.00311 -0.46901 D128 -0.30734 -0.00027 0.01775 -0.00369 0.01398 -0.29336 D129 -1.73510 -0.00026 0.00881 -0.00532 0.00344 -1.73166 D130 -1.16688 0.00035 -0.01217 -0.00142 -0.01356 -1.18044 D131 1.68049 0.00038 0.00010 0.00000 0.00009 1.68058 D132 1.14138 0.00024 0.00108 0.00182 0.00284 1.14422 D133 -1.67595 0.00022 -0.00465 0.00085 -0.00387 -1.67982 D134 -0.50685 0.00007 -0.00371 0.00018 -0.00372 -0.51056 D135 2.33008 -0.00002 0.00971 0.00031 0.00977 2.33985 D136 -2.36457 0.00019 -0.00490 0.00090 -0.00414 -2.36871 D137 0.47236 0.00011 0.00852 0.00103 0.00934 0.48170 D138 0.30621 -0.00017 -0.02949 0.00209 -0.02731 0.27890 D139 1.72805 -0.00008 -0.02016 0.00399 -0.01612 1.71193 D140 0.51812 0.00000 0.00800 0.00065 0.00880 0.52692 D141 -2.29060 0.00006 -0.00318 0.00028 -0.00271 -2.29332 D142 2.36251 -0.00009 0.00651 -0.00006 0.00655 2.36907 D143 -0.44621 -0.00003 -0.00467 -0.00043 -0.00496 -0.45117 D144 -0.32135 0.00011 0.02101 -0.00190 0.01907 -0.30228 D145 -1.75558 0.00001 0.01052 -0.00353 0.00694 -1.74864 D146 -0.43287 -0.00009 0.00910 0.00259 0.01151 -0.42136 D147 2.26259 0.00002 0.00053 -0.00055 -0.00021 2.26237 D148 -2.27375 -0.00015 0.00796 0.00308 0.01096 -2.26278 D149 0.42171 -0.00005 -0.00061 -0.00005 -0.00076 0.42095 D150 0.34405 0.00025 -0.01002 0.00508 -0.00481 0.33924 D151 1.78207 0.00025 -0.00532 0.00608 0.00067 1.78273 D152 0.46020 -0.00009 0.00991 -0.00170 0.00834 0.46855 D153 -2.25884 0.00009 -0.00230 0.00169 -0.00044 -2.25928 D154 2.29238 -0.00027 0.00702 -0.00326 0.00383 2.29622 D155 -0.42667 -0.00009 -0.00519 0.00013 -0.00495 -0.43161 D156 -0.32036 0.00018 0.03349 -0.00148 0.03194 -0.28842 D157 -1.77598 0.00009 0.01650 -0.00509 0.01144 -1.76454 D158 -1.13979 -0.00021 -0.00451 -0.00138 -0.00582 -1.14561 D159 1.67811 -0.00024 0.00642 -0.00087 0.00559 1.68370 D160 1.14955 0.00030 0.00119 0.00010 0.00124 1.15078 D161 -1.69904 0.00031 -0.01219 -0.00019 -0.01237 -1.71141 D162 -1.01239 -0.00028 0.01139 0.00399 0.01528 -0.99711 D163 1.65180 -0.00034 0.00858 -0.00171 0.00687 1.65866 D164 1.02206 -0.00039 -0.00476 -0.00258 -0.00734 1.01472 D165 -1.64300 -0.00038 0.00100 0.00061 0.00137 -1.64163 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.303724 0.001800 NO RMS Displacement 0.039569 0.001200 NO Predicted change in Energy=-1.000131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.305705 0.463970 0.839643 2 16 0 1.050126 -0.412545 -1.840840 3 52 0 0.766057 -0.037883 5.165312 4 6 0 -0.410915 0.560993 -2.580067 5 48 0 3.543871 -0.152163 5.936678 6 6 0 -1.289422 -0.338757 -3.414798 7 48 0 -0.658500 2.403026 5.731094 8 8 0 -2.303347 -0.898175 -2.640613 9 48 0 -0.744822 -2.494650 5.111388 10 8 0 -1.172830 -0.579606 -4.622218 11 52 0 4.230831 0.331308 1.145393 12 52 0 -0.206526 2.997891 0.921989 13 1 0 -0.983619 1.031166 -1.780657 14 52 0 -0.283640 -2.144111 0.616572 15 1 0 0.040052 1.322096 -3.222333 16 52 0 5.235964 2.168359 5.981073 17 1 0 -2.857010 -1.504644 -3.184373 18 52 0 5.176516 -2.477558 5.503012 19 48 0 4.679804 -2.099160 2.596689 20 48 0 4.764250 2.399234 3.060329 21 52 0 -3.438934 2.752791 5.090660 22 52 0 0.612434 4.977937 5.733281 23 52 0 0.477644 -5.081202 4.735984 24 52 0 -3.542704 -2.626511 4.443535 25 48 0 1.255709 4.520893 2.875216 26 48 0 -2.673817 2.385457 2.251587 27 48 0 -2.893367 -1.640970 1.722936 28 48 0 1.177292 -4.208840 2.011665 29 48 0 3.425002 4.370767 5.577194 30 48 0 3.315389 -4.513276 4.700482 31 52 0 4.063636 5.190412 2.792623 32 52 0 3.974300 -4.795518 1.786597 33 48 0 -4.343103 0.141841 4.297501 34 52 0 -4.717024 0.528429 1.359467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.831712 0.000000 3 Te 4.387994 7.021912 0.000000 4 C 3.827612 1.904960 7.857151 0.000000 5 Cd 5.600783 8.171680 2.885189 9.417211 0.000000 6 C 5.047705 2.820686 8.828013 1.509338 10.528325 7 Cd 5.616434 8.257180 2.882275 8.516441 4.922518 8 O 5.195467 3.481559 8.431715 2.390426 10.407517 9 Cd 5.586224 7.475993 2.884679 8.282930 4.955930 10 O 6.088031 3.564478 9.992423 2.460054 11.572393 11 Te 2.944053 4.425810 5.319842 5.956309 4.864367 12 Te 2.952013 4.565465 5.307319 4.271375 7.009666 13 H 3.525435 2.494803 7.242287 1.090004 9.025281 14 Te 3.062330 3.288788 5.121435 4.189545 6.849907 15 H 4.340266 2.436750 8.528143 1.093231 9.916536 16 Te 6.692248 9.239299 5.051043 10.380944 2.872276 17 H 6.115255 4.273578 9.219287 3.258132 11.224707 18 Te 6.736673 8.673150 5.051555 10.285345 2.874206 19 Cd 4.587090 5.975860 5.115087 7.732441 4.029475 20 Cd 4.542931 6.761825 5.133813 7.872454 4.033898 21 Te 6.769155 8.844022 5.047314 8.533050 7.610130 22 Te 6.693595 9.306782 5.050211 9.469340 5.912074 23 Te 6.827598 8.085711 5.069771 9.281622 5.927803 24 Te 6.785734 8.092534 5.078128 8.324619 7.653197 25 Cd 4.539238 6.828050 5.125108 6.943958 6.037026 26 Cd 4.639212 6.200365 5.118115 5.638641 7.660225 27 Cd 4.779455 5.455334 5.273635 5.433880 7.836466 28 Cd 4.819261 5.410159 5.245139 6.808650 6.120707 29 Cd 6.496065 9.140424 5.164864 9.786191 4.538749 30 Cd 6.611950 8.045888 5.171490 9.624965 4.538689 31 Te 5.810298 7.870409 6.621083 8.385637 6.220799 32 Te 5.973302 6.396839 6.659102 8.184747 6.242531 33 Cd 6.630957 8.189841 5.185452 7.933393 8.060875 34 Te 6.045465 6.662388 6.698459 5.836400 9.468709 6 7 8 9 10 6 C 0.000000 7 Cd 9.568843 0.000000 8 O 1.392965 9.148165 0.000000 9 Cd 8.811373 4.937481 8.066675 0.000000 10 O 1.236716 10.786644 2.303544 9.929435 0.000000 11 Te 7.191490 7.016141 7.651206 6.962204 7.955795 12 Te 5.577957 4.866789 5.680503 6.928841 6.668618 13 H 2.154210 7.642912 2.490695 7.745236 3.271828 14 Te 4.530214 6.853853 4.029991 4.531990 5.539247 15 H 2.136112 9.045454 3.280170 9.199700 2.654662 16 Te 11.711050 5.904428 11.856573 7.633466 12.690695 17 H 1.967160 9.979422 0.984897 8.617488 2.399908 18 Te 11.220969 7.610488 11.169665 5.934299 12.101103 19 Cd 8.652668 7.654520 8.811135 5.992219 9.416740 20 Cd 9.277435 6.044768 9.660464 7.648975 10.155981 21 Te 9.301661 2.874596 8.625062 5.898670 10.515708 22 Te 10.750425 2.871488 10.637320 7.620266 11.887381 23 Te 9.594194 7.635099 8.924450 2.885412 10.514960 24 Te 8.489081 5.939081 7.396507 2.879507 9.591351 25 Cd 8.346147 4.038019 8.512200 7.630232 9.387460 26 Cd 6.437842 4.021042 5.903652 5.976197 7.635035 27 Cd 5.537572 6.116687 4.465471 4.102027 6.659409 28 Cd 7.106949 7.805194 6.687230 4.030043 7.918511 29 Cd 11.192021 4.535491 11.318484 8.046015 12.234143 30 Cd 10.221969 8.042959 9.926270 4.552912 11.069355 31 Te 9.887315 6.221149 10.350333 9.357249 10.756094 32 Te 8.638518 9.425547 8.613845 6.214365 9.237953 33 Cd 8.308760 4.554607 7.306139 4.534438 9.493814 34 Te 5.940881 6.252747 4.884842 6.244542 7.040569 11 12 13 14 15 11 Te 0.000000 12 Te 5.181768 0.000000 13 H 6.020138 3.431643 0.000000 14 Te 5.175693 5.151641 4.039686 0.000000 15 H 6.133623 4.477108 1.791919 5.182331 0.000000 16 Te 5.269616 7.476842 10.011038 8.822771 10.602658 17 H 8.506179 6.645306 3.451136 4.634472 4.047822 18 Te 5.269998 8.941110 10.164164 7.334969 10.814448 19 Cd 2.866184 7.256775 7.812456 5.344030 8.191051 20 Cd 2.868420 5.444217 7.638374 7.217695 7.934111 21 Te 8.958461 5.280754 7.497171 7.345271 9.124478 22 Te 7.465432 5.266860 8.636183 8.815170 9.689986 23 Te 7.501602 8.960268 9.053339 5.116211 10.223920 24 Te 8.947306 7.427333 7.659510 5.049739 9.337729 25 Cd 5.421832 2.876241 6.234576 7.203703 6.992155 26 Cd 7.288166 2.868872 4.577102 5.376170 6.201582 27 Cd 7.414691 5.420301 4.802355 2.878866 6.468415 28 Cd 5.539628 7.418848 6.819744 2.888548 7.699306 29 Cd 6.050409 6.061660 9.204719 8.989184 9.908782 30 Cd 6.078379 9.115839 9.551307 5.936689 10.370651 31 Te 5.133440 5.151767 7.980538 8.799387 8.205656 32 Te 5.173133 8.886174 8.441357 5.150628 8.831359 33 Cd 9.136960 6.054946 7.001502 5.937513 8.783675 34 Te 8.952586 5.160835 4.904226 5.229652 6.652261 16 17 18 19 20 16 Te 0.000000 17 H 12.766855 0.000000 18 Te 4.670826 11.872436 0.000000 19 Cd 5.474951 9.517231 2.972645 0.000000 20 Cd 2.967586 10.598121 5.469896 4.523013 0.000000 21 Te 8.740038 9.324192 10.087247 9.781372 8.458102 22 Te 5.415918 11.557917 8.744614 8.744542 5.570634 23 Te 8.760593 9.308262 5.426481 5.579186 8.782923 24 Te 10.120267 7.740397 8.784615 8.443849 9.806980 25 Cd 5.569847 9.483679 8.441348 7.458359 4.104335 26 Cd 8.747619 6.687010 9.790219 8.620129 7.481917 27 Cd 9.936234 4.909337 8.950523 7.637166 8.760763 28 Cd 8.538014 7.112459 5.583962 4.130447 7.591614 29 Cd 2.879810 12.277996 7.069148 7.233111 3.466286 30 Cd 7.069142 10.455683 2.872629 3.480737 7.250662 31 Te 4.546798 11.333295 8.208682 7.318190 2.890190 32 Te 8.226847 9.066818 4.542026 2.902470 7.349210 33 Cd 9.934773 7.803705 9.946741 9.451334 9.464159 34 Te 11.095521 5.314086 11.139437 9.835412 9.812614 21 22 23 24 25 21 Te 0.000000 22 Te 4.666671 0.000000 23 Te 8.765662 10.109355 0.000000 24 Te 5.419080 8.761064 4.719558 0.000000 25 Cd 5.483982 2.965001 9.811630 8.750416 0.000000 26 Cd 2.963221 5.444501 8.476729 5.538902 4.515548 27 Cd 5.562764 8.496083 5.681318 2.965567 7.517389 28 Cd 8.902475 9.928059 2.944900 5.540407 8.772691 29 Cd 7.068817 2.881590 9.936512 9.939618 3.468293 30 Cd 9.928185 9.922488 2.894235 7.117538 9.444051 31 Te 8.216540 4.539098 11.051789 11.031147 2.887824 32 Te 11.083765 11.063403 4.583350 8.262521 9.765826 33 Cd 2.874662 7.071537 7.121240 2.885436 7.248840 34 Te 4.528035 8.205577 8.357835 4.565540 7.342398 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.066914 0.000000 28 Cd 7.640245 4.821575 0.000000 29 Cd 7.224728 9.535097 9.559019 0.000000 30 Cd 9.458340 7.460870 3.448750 8.927870 0.000000 31 Te 7.318043 9.808766 9.863407 2.972122 9.917730 32 Te 9.796942 7.557783 2.866723 9.934341 3.000758 33 Cd 3.464981 3.450874 7.391091 8.936715 8.971344 34 Te 2.901574 2.857293 7.590127 9.942101 10.054891 31 32 33 34 31 Te 0.000000 32 Te 10.036875 0.000000 33 Cd 9.920987 9.993065 0.000000 34 Te 10.044302 10.201273 2.986856 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.083712 -0.018195 2.532432 2 16 0 -1.112732 1.009459 4.962172 3 52 0 0.262142 -0.050267 -1.841794 4 6 0 -2.459471 -0.213650 5.527124 5 48 0 3.051880 0.652758 -2.059589 6 6 0 -3.673587 0.522152 6.039588 7 48 0 -0.445017 -2.800976 -2.332742 8 8 0 -4.584412 0.751963 5.011027 9 48 0 -1.711491 1.970372 -2.427592 10 8 0 -3.883850 0.891367 7.201026 11 52 0 2.738193 0.779555 2.792997 12 52 0 -0.962379 -2.836287 2.506341 13 1 0 -2.725160 -0.876628 4.703730 14 52 0 -2.202069 2.145277 2.074372 15 1 0 -2.011508 -0.784485 6.344821 16 52 0 5.166631 -1.192094 -1.447774 17 1 0 -5.361955 1.255397 5.345697 18 52 0 4.011121 3.329466 -1.639891 19 48 0 2.970325 3.106425 1.135647 20 48 0 4.114882 -1.265224 1.326220 21 52 0 -3.157709 -3.744115 -2.209880 22 52 0 1.314091 -4.988383 -1.727568 23 52 0 -1.185109 4.796662 -2.181397 24 52 0 -4.549758 1.491289 -2.348355 25 48 0 1.189840 -4.136248 1.109624 26 48 0 -3.142681 -2.951410 0.645304 27 48 0 -4.329458 0.937484 0.556702 28 48 0 -0.941962 4.364626 0.721474 29 48 0 3.824447 -3.717075 -1.106724 30 48 0 1.627082 4.926773 -1.509643 31 52 0 3.984849 -4.107252 1.835307 32 52 0 1.542563 5.618611 1.409050 33 48 0 -4.752388 -1.363377 -1.980166 34 52 0 -5.681739 -1.562232 0.851454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0114206 0.0112205 0.0081071 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3267.4586967225 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12140 LenP2D= 29856. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.129482777 A.U. after 15 cycles Convg = 0.6236D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12140 LenP2D= 29856. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000638365 0.000031028 -0.000450003 2 16 0.000504304 -0.000137520 0.000945192 3 52 -0.000154207 -0.000137445 0.000614932 4 6 -0.000485422 0.000037830 -0.001267395 5 48 0.000169365 0.000092077 -0.000164530 6 6 -0.001019373 -0.000002193 0.002198011 7 48 0.000111085 0.000134925 -0.000128117 8 8 0.000189111 -0.000237451 -0.001113932 9 48 0.000144484 -0.000059295 -0.000048017 10 8 0.000211121 0.000091509 -0.000882704 11 52 0.000039968 0.000058375 -0.000098837 12 52 -0.000041660 0.000297826 0.000091899 13 1 -0.000001827 0.000139595 0.000069987 14 52 -0.000059428 0.000285095 -0.000226493 15 1 0.000267348 0.000067747 0.000169043 16 52 -0.000192382 0.000089323 0.000074380 17 1 -0.000100933 -0.000027230 0.000235903 18 52 -0.000269559 -0.000163469 -0.000186372 19 48 -0.000014061 0.000021188 0.000126181 20 48 0.000075943 -0.000484134 0.000085595 21 52 -0.000011590 -0.000146232 -0.000055530 22 52 -0.000023868 -0.000200335 0.000112816 23 52 0.000330619 0.000097313 0.000256947 24 52 -0.000260658 0.000350782 0.000087783 25 48 -0.000123561 0.000036731 -0.000087491 26 48 0.000097245 0.000375001 0.000048833 27 48 0.000395241 -0.000946018 0.000101500 28 48 0.000202718 0.000179640 -0.000409117 29 48 -0.000127830 -0.000152109 0.000293383 30 48 -0.000265448 0.000190426 -0.000592335 31 52 0.000011031 0.000124415 -0.000416166 32 52 -0.000266098 0.000023325 0.000701408 33 48 0.000164685 -0.000241037 0.000456903 34 52 -0.000134728 0.000210315 -0.000543656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002198011 RMS 0.000408691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001297558 RMS 0.000214323 Search for a local minimum. Step number 34 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 33 34 DE= -1.97D-04 DEPred=-1.00D-04 R= 1.97D+00 SS= 1.41D+00 RLast= 5.44D-01 DXNew= 5.0454D+00 1.6322D+00 Trust test= 1.97D+00 RLast= 5.44D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00047 0.00216 0.00272 0.00643 0.00727 Eigenvalues --- 0.01075 0.01213 0.01316 0.01385 0.01442 Eigenvalues --- 0.01486 0.01503 0.01713 0.02225 0.02408 Eigenvalues --- 0.02467 0.02566 0.02655 0.02701 0.03021 Eigenvalues --- 0.03420 0.03470 0.03565 0.04126 0.04913 Eigenvalues --- 0.05024 0.05662 0.05722 0.05893 0.06028 Eigenvalues --- 0.06090 0.06397 0.06489 0.06549 0.06629 Eigenvalues --- 0.06650 0.06689 0.06935 0.06990 0.07089 Eigenvalues --- 0.07147 0.07257 0.07268 0.07409 0.07514 Eigenvalues --- 0.07560 0.07608 0.07644 0.07758 0.07818 Eigenvalues --- 0.07874 0.07913 0.08024 0.08173 0.08335 Eigenvalues --- 0.08398 0.08442 0.08549 0.08567 0.08826 Eigenvalues --- 0.09457 0.09524 0.09808 0.09814 0.10199 Eigenvalues --- 0.10404 0.10739 0.11318 0.11857 0.12189 Eigenvalues --- 0.12301 0.12568 0.13026 0.13149 0.13310 Eigenvalues --- 0.14309 0.15394 0.15650 0.15939 0.16094 Eigenvalues --- 0.16436 0.17344 0.17888 0.19021 0.19980 Eigenvalues --- 0.21884 0.23212 0.25989 0.28932 0.30369 Eigenvalues --- 0.36557 0.37428 0.38601 0.44213 0.56425 Eigenvalues --- 0.88914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.93098178D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67385 0.00207 -1.28125 -0.23234 0.83767 Iteration 1 RMS(Cart)= 0.04329158 RMS(Int)= 0.00792965 Iteration 2 RMS(Cart)= 0.00981306 RMS(Int)= 0.00042937 Iteration 3 RMS(Cart)= 0.00002955 RMS(Int)= 0.00042894 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042894 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.35116 -0.00027 -0.03880 -0.01024 -0.04903 5.30212 R2 8.29211 0.00035 0.28436 0.07318 0.35691 8.64902 R3 5.56345 0.00002 -0.00350 -0.00083 -0.00402 5.55943 R4 5.57850 0.00024 -0.00133 0.00183 0.00091 5.57941 R5 5.78696 -0.00002 -0.00240 0.00276 0.00077 5.78773 R6 3.59985 0.00098 0.00280 0.00237 0.00517 3.60502 R7 5.45222 -0.00007 -0.01443 -0.00092 -0.01467 5.43754 R8 5.44671 -0.00002 -0.01491 -0.00153 -0.01588 5.43082 R9 5.45125 -0.00003 -0.01310 -0.00122 -0.01383 5.43742 R10 2.85224 0.00029 -0.00160 0.00058 -0.00102 2.85122 R11 2.05981 0.00011 -0.00013 0.00022 0.00009 2.05990 R12 2.06591 0.00006 -0.00088 0.00012 -0.00076 2.06515 R13 5.42781 -0.00012 0.00028 -0.00140 -0.00106 5.42676 R14 5.43146 -0.00012 0.00070 -0.00097 -0.00017 5.43129 R15 2.63232 -0.00044 -0.00206 -0.00007 -0.00213 2.63019 R16 2.33705 0.00086 -0.00024 0.00078 0.00054 2.33759 R17 5.43220 0.00001 0.00055 0.00026 0.00076 5.43296 R18 5.42633 -0.00016 0.00010 -0.00087 -0.00071 5.42561 R19 1.86119 -0.00006 -0.00201 0.00100 -0.00101 1.86018 R20 5.45264 -0.00017 0.00305 0.00002 0.00293 5.45557 R21 5.44148 0.00008 -0.00183 0.00043 -0.00145 5.44003 R22 5.41630 -0.00006 -0.00169 0.00101 -0.00062 5.41569 R23 5.42053 -0.00014 -0.00137 0.00014 -0.00117 5.41935 R24 5.43531 -0.00016 -0.00086 -0.00130 -0.00223 5.43307 R25 5.42138 -0.00011 -0.00191 0.00041 -0.00140 5.41998 R26 5.44027 -0.00023 -0.00475 -0.00127 -0.00594 5.43433 R27 5.45857 -0.00017 0.00127 -0.00166 -0.00025 5.45832 R28 5.60792 0.00019 -0.00069 -0.00042 -0.00098 5.60695 R29 5.44205 -0.00013 -0.00344 -0.00008 -0.00392 5.43813 R30 5.61748 -0.00049 -0.00093 -0.00235 -0.00312 5.61437 R31 5.42848 -0.00014 -0.00380 -0.00025 -0.00446 5.42402 R32 5.48487 -0.00016 -0.00007 0.00034 0.00017 5.48505 R33 5.46167 0.00021 -0.00063 0.00047 -0.00028 5.46139 R34 5.59968 0.00014 0.00064 -0.00230 -0.00153 5.59815 R35 5.43232 -0.00007 -0.00366 0.00023 -0.00389 5.42844 R36 5.60304 0.00025 -0.00061 -0.00015 -0.00070 5.60234 R37 5.44542 -0.00014 -0.00437 0.00005 -0.00472 5.44070 R38 5.56505 -0.00003 -0.00720 0.00086 -0.00618 5.55888 R39 5.46931 -0.00038 -0.00169 -0.00159 -0.00371 5.46560 R40 5.60411 0.00023 0.00863 0.00065 0.00937 5.61348 R41 5.45268 -0.00028 -0.00506 -0.00169 -0.00721 5.44547 R42 5.45720 0.00002 0.00084 -0.00090 -0.00020 5.45699 R43 5.48318 0.00021 0.00519 0.00075 0.00594 5.48912 R44 5.39950 0.00041 -0.00364 0.00076 -0.00293 5.39657 R45 5.41732 -0.00034 -0.00217 -0.00148 -0.00368 5.41364 A1 2.66084 -0.00037 -0.02187 -0.00481 -0.02606 2.63478 A2 1.74572 0.00013 0.02763 0.00873 0.03640 1.78212 A3 1.81921 0.00015 0.02460 0.00213 0.02538 1.84459 A4 1.18163 -0.00039 0.00139 0.00101 0.00292 1.18455 A5 1.58546 0.00001 -0.01808 -0.00327 -0.02146 1.56399 A6 1.57847 0.00001 -0.01823 -0.00415 -0.02258 1.55589 A7 1.48125 0.00002 -0.02335 -0.00629 -0.02965 1.45161 A8 2.14690 0.00007 0.00308 0.00109 0.00226 2.14916 A9 2.07699 -0.00016 -0.00119 -0.00209 -0.00487 2.07212 A10 2.05693 0.00009 -0.00408 0.00000 -0.00589 2.05104 A11 1.85289 0.00063 -0.01197 0.00542 -0.00654 1.84634 A12 1.72104 -0.00003 -0.02212 -0.00876 -0.03065 1.69039 A13 1.72889 -0.00004 -0.02162 -0.00875 -0.03004 1.69885 A14 1.71468 0.00001 -0.02354 -0.00750 -0.03086 1.68382 A15 2.04532 0.00002 0.01206 0.00453 0.01434 2.05966 A16 2.06636 0.00001 0.01409 0.00435 0.01613 2.08250 A17 2.05561 0.00000 0.00981 0.00370 0.01122 2.06684 A18 1.93518 0.00062 0.00358 -0.00083 0.00276 1.93793 A19 1.91646 -0.00024 0.00001 0.00065 0.00068 1.91714 A20 1.84148 -0.00038 -0.00399 0.00064 -0.00335 1.83814 A21 1.93577 -0.00006 -0.00044 0.00041 -0.00003 1.93574 A22 1.90732 0.00010 0.00020 -0.00091 -0.00072 1.90660 A23 1.92549 -0.00005 0.00047 0.00004 0.00052 1.92601 A24 2.14043 0.00002 0.00178 0.00129 0.00356 2.14398 A25 2.13957 -0.00008 0.00139 0.00073 0.00251 2.14208 A26 1.89794 0.00007 -0.00079 0.00115 -0.00064 1.89730 A27 1.93446 0.00130 0.00401 0.00233 0.00634 1.94080 A28 2.21575 -0.00095 -0.00341 -0.00164 -0.00505 2.21070 A29 2.13297 -0.00035 -0.00061 -0.00069 -0.00131 2.13167 A30 2.13811 -0.00005 0.00217 0.00103 0.00356 2.14167 A31 2.14218 0.00002 0.00255 0.00142 0.00443 2.14660 A32 1.89565 0.00006 -0.00224 0.00101 -0.00218 1.89347 A33 1.92798 0.00047 0.00175 -0.00080 0.00095 1.92892 A34 2.14597 -0.00004 -0.00026 0.00043 0.00043 2.14639 A35 2.15586 0.00012 0.00357 0.00109 0.00522 2.16108 A36 1.91818 -0.00008 0.00012 0.00102 0.00016 1.91833 A37 1.81980 0.00000 0.00659 0.00177 0.00848 1.82827 A38 1.79426 -0.00004 0.00768 0.00097 0.00907 1.80333 A39 1.81746 -0.00014 -0.00265 -0.00027 -0.00344 1.81402 A40 1.78547 -0.00001 0.00684 0.00246 0.00973 1.79521 A41 1.84445 -0.00006 0.01212 0.00278 0.01504 1.85949 A42 1.80856 0.00002 -0.00500 0.00106 -0.00444 1.80412 A43 1.86883 0.00013 0.00907 0.00413 0.01281 1.88164 A44 1.88714 0.00001 0.01548 0.00555 0.02116 1.90831 A45 1.97991 -0.00026 0.00757 0.00173 0.00836 1.98827 A46 1.52478 -0.00007 0.00849 0.00064 0.00915 1.53393 A47 1.81856 -0.00010 0.00116 0.00051 0.00159 1.82015 A48 1.26873 0.00015 -0.00012 0.00162 0.00141 1.27015 A49 1.52039 0.00004 0.00734 0.00157 0.00896 1.52935 A50 1.82087 0.00011 0.00033 0.00040 0.00075 1.82162 A51 1.27533 -0.00007 -0.00065 0.00082 0.00017 1.27549 A52 2.25128 0.00013 0.00318 -0.00015 0.00303 2.25431 A53 2.22479 0.00032 0.00136 0.00248 0.00381 2.22860 A54 1.76730 -0.00043 -0.00165 -0.00181 -0.00358 1.76372 A55 2.25303 0.00014 0.00288 0.00107 0.00401 2.25704 A56 2.20101 -0.00027 -0.00041 0.00022 -0.00022 2.20079 A57 1.77709 0.00013 -0.00028 -0.00096 -0.00133 1.77576 A58 1.51940 -0.00001 0.00818 0.00158 0.00964 1.52904 A59 1.82884 -0.00007 0.00261 0.00054 0.00305 1.83189 A60 1.27057 0.00020 0.00099 0.00153 0.00241 1.27299 A61 1.52785 0.00006 0.00822 0.00143 0.00968 1.53753 A62 1.81627 -0.00009 0.00062 0.00046 0.00104 1.81731 A63 1.26982 0.00006 0.00025 0.00090 0.00102 1.27084 A64 1.52625 0.00006 0.00462 0.00119 0.00568 1.53193 A65 1.81429 0.00009 0.00101 0.00041 0.00129 1.81559 A66 1.26357 -0.00016 -0.00147 -0.00005 -0.00159 1.26197 A67 1.55560 -0.00015 0.01377 0.00209 0.01576 1.57136 A68 1.81042 -0.00022 0.00098 0.00043 0.00128 1.81170 A69 1.26135 0.00022 0.00000 0.00179 0.00177 1.26312 A70 2.24711 -0.00006 0.00339 -0.00062 0.00281 2.24992 A71 2.21137 -0.00025 -0.00002 -0.00030 -0.00037 2.21101 A72 1.77500 0.00028 -0.00104 0.00039 -0.00068 1.77432 A73 2.26482 0.00006 0.00457 -0.00060 0.00414 2.26896 A74 2.21397 -0.00032 -0.00086 0.00103 0.00003 2.21400 A75 1.76409 0.00022 -0.00136 -0.00097 -0.00240 1.76170 A76 2.08629 0.00031 -0.01419 -0.00221 -0.01600 2.07029 A77 2.29480 -0.00055 0.01427 0.00097 0.01497 2.30976 A78 1.80212 0.00014 0.00001 -0.00171 -0.00181 1.80031 A79 2.13931 0.00005 0.00213 -0.00129 0.00113 2.14044 A80 2.21659 0.00038 -0.00652 0.00010 -0.00659 2.21000 A81 1.81709 -0.00042 0.00174 -0.00095 0.00067 1.81775 A82 2.44547 0.00019 0.00265 0.00142 0.00337 2.44884 A83 2.45100 -0.00013 0.00227 0.00142 0.00304 2.45404 A84 1.57995 0.00011 -0.00316 0.00094 -0.00269 1.57726 A85 1.59593 -0.00009 -0.00008 0.00025 -0.00022 1.59571 A86 2.44994 0.00028 0.00176 0.00119 0.00220 2.45214 A87 1.56818 0.00028 -0.00872 0.00234 -0.00682 1.56136 D1 1.79755 -0.00022 -0.01169 -0.01290 -0.02426 1.77329 D2 -2.53470 -0.00028 -0.01533 -0.00658 -0.02315 -2.55785 D3 -0.30082 -0.00008 0.00882 -0.00046 0.00953 -0.29129 D4 1.70005 -0.00007 -0.00351 -0.00108 -0.00486 1.69519 D5 2.01139 0.00008 0.00779 0.01022 0.01768 2.02907 D6 -2.18651 0.00009 0.00808 0.01030 0.01801 -2.16850 D7 -0.09216 0.00008 0.00567 0.00989 0.01526 -0.07690 D8 0.02417 0.00009 0.00002 0.00091 0.00078 0.02495 D9 2.10946 0.00009 0.00031 0.00099 0.00111 2.11056 D10 -2.07938 0.00008 -0.00210 0.00059 -0.00165 -2.08102 D11 -2.12295 0.00002 -0.00162 -0.00002 -0.00147 -2.12442 D12 -0.03766 0.00002 -0.00132 0.00006 -0.00114 -0.03880 D13 2.05668 0.00001 -0.00373 -0.00035 -0.00389 2.05280 D14 2.10194 -0.00008 0.00058 -0.00067 -0.00002 2.10193 D15 -2.09595 -0.00007 0.00087 -0.00059 0.00031 -2.09564 D16 -0.00160 -0.00008 -0.00154 -0.00100 -0.00244 -0.00404 D17 -1.76917 0.00021 0.02129 0.00315 0.02442 -1.74474 D18 2.62155 0.00037 0.01940 0.00253 0.02217 2.64372 D19 0.92851 -0.00014 0.00095 -0.00001 0.00095 0.92946 D20 -0.96395 0.00002 -0.00094 -0.00062 -0.00130 -0.96526 D21 2.51798 -0.00012 -0.03238 -0.00705 -0.03997 2.47801 D22 0.62552 0.00005 -0.03427 -0.00767 -0.04223 0.58329 D23 -0.54802 -0.00018 0.03774 0.00892 0.04647 -0.50155 D24 -2.44048 -0.00001 0.03585 0.00831 0.04421 -2.39628 D25 -2.57731 -0.00034 -0.02193 -0.00578 -0.02830 -2.60561 D26 1.81822 -0.00034 -0.02278 -0.00873 -0.03210 1.78612 D27 0.97534 0.00001 0.00108 0.00138 0.00232 0.97766 D28 -0.91231 0.00000 0.00024 -0.00157 -0.00148 -0.91379 D29 -0.61793 -0.00001 0.03434 0.00795 0.04265 -0.57528 D30 -2.50558 -0.00002 0.03349 0.00500 0.03885 -2.46673 D31 2.44889 0.00003 -0.03497 -0.00794 -0.04277 2.40612 D32 0.56124 0.00003 -0.03581 -0.01090 -0.04657 0.51467 D33 -2.10127 -0.00008 0.01836 0.00989 0.02887 -2.07239 D34 2.04256 0.00015 -0.00438 0.00222 -0.00187 2.04069 D35 1.08554 -0.00012 0.01697 0.00486 0.02181 1.10735 D36 -1.05382 0.00011 -0.00577 -0.00280 -0.00893 -1.06275 D37 2.62339 -0.00008 -0.01673 -0.00217 -0.01875 2.60464 D38 0.48403 0.00015 -0.03947 -0.00984 -0.04949 0.43454 D39 -0.44651 -0.00013 0.04977 0.01293 0.06247 -0.38405 D40 -2.58588 0.00009 0.02703 0.00526 0.03173 -2.55415 D41 -2.39936 -0.00008 0.05157 -0.00578 0.04579 -2.35357 D42 -0.25412 0.00010 0.05346 -0.00538 0.04809 -0.20603 D43 1.82078 -0.00030 0.05182 -0.00464 0.04717 1.86795 D44 1.29050 0.00002 0.00278 0.00378 0.00647 1.29696 D45 -1.32008 -0.00002 -0.00263 -0.00401 -0.00633 -1.32641 D46 -0.53998 0.00008 0.03686 0.01762 0.05498 -0.48500 D47 3.13263 0.00005 0.03145 0.00983 0.04218 -3.10838 D48 3.11055 0.00002 -0.03371 -0.00897 -0.04371 3.06684 D49 0.49998 -0.00002 -0.03912 -0.01676 -0.05651 0.44347 D50 1.32928 0.00005 0.00347 0.00405 0.00735 1.33663 D51 -1.27596 -0.00002 -0.00165 -0.00430 -0.00582 -1.28177 D52 -3.12806 0.00000 -0.03089 -0.00979 -0.04150 3.11363 D53 0.54989 -0.00007 -0.03601 -0.01814 -0.05466 0.49523 D54 -0.49222 0.00006 0.04067 0.01683 0.05774 -0.43448 D55 -3.09746 -0.00001 0.03555 0.00848 0.04458 -3.05288 D56 1.38202 -0.00004 0.01113 0.00512 0.01586 1.39788 D57 -1.34702 -0.00001 0.00024 -0.00305 -0.00283 -1.34985 D58 -0.44171 -0.00002 0.04681 0.01861 0.06595 -0.37577 D59 3.11243 0.00001 0.03593 0.01043 0.04725 -3.12350 D60 -3.07137 -0.00009 -0.02496 -0.00839 -0.03406 -3.10543 D61 0.48278 -0.00006 -0.03584 -0.01656 -0.05276 0.43002 D62 1.58293 -0.00002 -0.04841 -0.00336 -0.05178 1.53115 D63 -1.56114 -0.00003 -0.05176 -0.00437 -0.05614 -1.61728 D64 -0.55111 -0.00010 -0.05065 -0.00390 -0.05454 -0.60565 D65 2.58801 -0.00012 -0.05400 -0.00491 -0.05890 2.52910 D66 -2.67763 -0.00007 -0.05109 -0.00360 -0.05469 -2.73232 D67 0.46149 -0.00008 -0.05444 -0.00461 -0.05905 0.40244 D68 -1.08275 -0.00014 -0.01857 -0.00919 -0.02751 -1.11026 D69 0.16355 0.00002 -0.01644 -0.00739 -0.02368 0.13987 D70 1.59143 -0.00014 -0.01333 -0.00246 -0.01561 1.57582 D71 2.83773 0.00001 -0.01120 -0.00066 -0.01177 2.82596 D72 1.07521 0.00004 0.01723 0.00799 0.02502 1.10023 D73 -0.17639 0.00012 0.01583 0.00675 0.02240 -0.15399 D74 -1.59924 0.00001 0.01186 0.00109 0.01279 -1.58645 D75 -2.85084 0.00009 0.01047 -0.00016 0.01017 -2.84067 D76 -3.11251 0.00001 0.00086 -0.00525 -0.00439 -3.11690 D77 0.03142 0.00002 0.00404 -0.00430 -0.00026 0.03117 D78 -1.08525 -0.00015 -0.02026 -0.00939 -0.02938 -1.11463 D79 0.15999 0.00007 -0.01719 -0.00741 -0.02443 0.13556 D80 1.58559 -0.00009 -0.01465 -0.00195 -0.01633 1.56927 D81 2.83083 0.00013 -0.01158 0.00003 -0.01138 2.81945 D82 1.06961 0.00006 0.01776 0.00947 0.02688 1.09649 D83 -0.17897 -0.00003 0.01528 0.00819 0.02326 -0.15571 D84 -1.59990 0.00002 0.01226 0.00213 0.01407 -1.58583 D85 -2.84849 -0.00007 0.00978 0.00086 0.01045 -2.83803 D86 -1.15941 0.00007 -0.02749 -0.00995 -0.03711 -1.19653 D87 0.08249 -0.00009 -0.02786 -0.00972 -0.03736 0.04513 D88 1.61873 0.00008 -0.01712 -0.00271 -0.01962 1.59912 D89 2.86064 -0.00008 -0.01749 -0.00248 -0.01986 2.84077 D90 1.10798 0.00018 0.01332 0.00925 0.02231 1.13029 D91 -0.14000 -0.00003 0.00977 0.00689 0.01649 -0.12351 D92 -1.66769 0.00021 0.00386 0.00213 0.00585 -1.66184 D93 -2.91567 -0.00001 0.00031 -0.00023 0.00003 -2.91564 D94 -1.72842 0.00004 -0.02228 -0.00432 -0.02656 -1.75498 D95 1.05624 0.00003 -0.01027 -0.00237 -0.01262 1.04362 D96 0.14689 -0.00006 -0.01250 -0.00275 -0.01497 0.13193 D97 2.93154 -0.00006 -0.00048 -0.00080 -0.00102 2.93052 D98 1.73527 -0.00007 0.01905 0.00399 0.02278 1.75804 D99 -1.00161 -0.00009 0.01103 0.00294 0.01369 -0.98792 D100 -0.15897 -0.00001 0.01006 0.00184 0.01162 -0.14735 D101 -2.89585 -0.00003 0.00204 0.00078 0.00254 -2.89331 D102 -1.75158 0.00005 -0.01985 -0.00326 -0.02294 -1.77452 D103 0.99397 0.00000 -0.01114 -0.00521 -0.01621 0.97776 D104 0.16342 -0.00001 -0.00607 0.00090 -0.00487 0.15856 D105 2.90897 -0.00006 0.00264 -0.00105 0.00186 2.91084 D106 1.69617 -0.00005 0.01319 0.00319 0.01642 1.71259 D107 -1.08563 0.00005 0.00331 0.00570 0.00908 -1.07655 D108 -0.17481 -0.00003 0.00339 -0.00084 0.00227 -0.17254 D109 -2.95661 0.00007 -0.00649 0.00167 -0.00507 -2.96168 D110 -1.79522 0.00026 -0.02950 -0.00395 -0.03367 -1.82889 D111 0.79673 0.00009 -0.03053 -0.01217 -0.04297 0.75377 D112 0.28526 0.00020 -0.00001 0.00673 0.00699 0.29225 D113 2.87722 0.00004 -0.00105 -0.00149 -0.00231 2.87490 D114 1.74741 -0.00002 0.01655 0.00285 0.01947 1.76688 D115 -0.82756 0.00008 0.02220 0.00826 0.03046 -0.79710 D116 -0.32255 -0.00003 -0.00948 -0.00710 -0.01686 -0.33940 D117 -2.89752 0.00007 -0.00383 -0.00168 -0.00586 -2.90338 D118 -0.51884 0.00007 -0.00545 -0.00023 -0.00585 -0.52469 D119 2.29173 0.00001 0.00090 0.00074 0.00148 2.29321 D120 -2.36457 0.00017 -0.00382 -0.00033 -0.00429 -2.36886 D121 0.44600 0.00011 0.00253 0.00065 0.00304 0.44904 D122 0.30961 -0.00011 -0.01038 -0.00438 -0.01472 0.29489 D123 1.75153 -0.00011 -0.00158 -0.00338 -0.00490 1.74662 D124 0.53719 0.00002 0.00934 0.00146 0.01102 0.54821 D125 -2.31774 -0.00007 -0.00055 -0.00075 -0.00104 -2.31878 D126 2.38592 0.00013 0.00736 0.00125 0.00884 2.39476 D127 -0.46901 0.00004 -0.00254 -0.00096 -0.00322 -0.47223 D128 -0.29336 -0.00027 0.00577 0.00307 0.00876 -0.28459 D129 -1.73166 -0.00025 -0.00191 0.00126 -0.00077 -1.73243 D130 -1.18044 0.00041 -0.00944 0.00040 -0.00900 -1.18944 D131 1.68058 0.00046 0.00074 0.00197 0.00266 1.68323 D132 1.14422 0.00031 0.00505 0.00060 0.00561 1.14982 D133 -1.67982 0.00026 -0.00191 -0.00056 -0.00251 -1.68233 D134 -0.51056 0.00006 -0.00185 0.00096 -0.00101 -0.51157 D135 2.33985 -0.00010 0.00585 -0.00076 0.00499 2.34484 D136 -2.36871 0.00017 -0.00168 0.00114 -0.00066 -2.36937 D137 0.48170 0.00000 0.00602 -0.00057 0.00534 0.48704 D138 0.27890 -0.00014 -0.01761 -0.00398 -0.02152 0.25738 D139 1.71193 -0.00006 -0.00930 -0.00197 -0.01131 1.70062 D140 0.52692 0.00000 0.00612 -0.00092 0.00530 0.53222 D141 -2.29332 0.00012 -0.00085 0.00074 -0.00002 -2.29333 D142 2.36907 -0.00012 0.00398 -0.00103 0.00305 2.37212 D143 -0.45117 0.00000 -0.00298 0.00063 -0.00226 -0.45343 D144 -0.30228 0.00012 0.01094 0.00399 0.01491 -0.28737 D145 -1.74864 0.00001 0.00214 0.00233 0.00445 -1.74420 D146 -0.42136 -0.00007 0.00697 0.00390 0.01075 -0.41062 D147 2.26237 0.00005 -0.00004 -0.00014 -0.00033 2.26204 D148 -2.26278 -0.00016 0.00728 0.00387 0.01111 -2.25168 D149 0.42095 -0.00004 0.00026 -0.00017 0.00003 0.42098 D150 0.33924 0.00025 0.00004 -0.00163 -0.00152 0.33772 D151 1.78273 0.00025 0.00429 -0.00049 0.00374 1.78648 D152 0.46855 -0.00018 0.00488 -0.00378 0.00132 0.46987 D153 -2.25928 0.00017 0.00012 0.00157 0.00183 -2.25745 D154 2.29622 -0.00038 0.00125 -0.00420 -0.00271 2.29350 D155 -0.43161 -0.00003 -0.00350 0.00115 -0.00220 -0.43382 D156 -0.28842 0.00012 0.02130 0.00427 0.02547 -0.26294 D157 -1.76454 0.00015 0.00668 0.00166 0.00833 -1.75621 D158 -1.14561 -0.00025 -0.00544 0.00146 -0.00383 -1.14944 D159 1.68370 -0.00032 0.00225 -0.00024 0.00213 1.68582 D160 1.15078 0.00033 0.00257 -0.00261 -0.00017 1.15061 D161 -1.71141 0.00040 -0.00616 -0.00061 -0.00688 -1.71829 D162 -0.99711 -0.00027 0.00759 0.00700 0.01455 -0.98256 D163 1.65866 -0.00034 0.00252 -0.00054 0.00196 1.66062 D164 1.01472 -0.00044 -0.00403 -0.00581 -0.00984 1.00488 D165 -1.64163 -0.00043 0.00021 -0.00102 -0.00104 -1.64266 Item Value Threshold Converged? Maximum Force 0.001298 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.319578 0.001800 NO RMS Displacement 0.041818 0.001200 NO Predicted change in Energy=-7.855153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.348445 0.492797 0.759315 2 16 0 1.062967 -0.411857 -1.881218 3 52 0 0.749805 -0.055072 5.263664 4 6 0 -0.415606 0.553239 -2.603517 5 48 0 3.537150 -0.162398 5.969889 6 6 0 -1.343362 -0.364437 -3.360893 7 48 0 -0.671239 2.395904 5.745820 8 8 0 -2.294992 -0.927522 -2.515582 9 48 0 -0.756294 -2.501021 5.095740 10 8 0 -1.310700 -0.611992 -4.572428 11 52 0 4.260882 0.349389 1.149275 12 52 0 -0.177568 3.015965 0.908125 13 1 0 -0.946603 1.069681 -1.803804 14 52 0 -0.245566 -2.117587 0.600011 15 1 0 0.022133 1.275325 -3.297242 16 52 0 5.224811 2.160779 6.007324 17 1 0 -2.880362 -1.541228 -3.015259 18 52 0 5.170423 -2.480838 5.503197 19 48 0 4.684000 -2.086283 2.598970 20 48 0 4.770334 2.402830 3.085277 21 52 0 -3.440119 2.747752 5.056536 22 52 0 0.602695 4.968904 5.739238 23 52 0 0.476669 -5.082054 4.705074 24 52 0 -3.538253 -2.622799 4.365661 25 48 0 1.267884 4.522236 2.884936 26 48 0 -2.650696 2.398190 2.222722 27 48 0 -2.872638 -1.609683 1.653730 28 48 0 1.191197 -4.202013 1.990637 29 48 0 3.413669 4.360778 5.605907 30 48 0 3.311482 -4.508775 4.684504 31 52 0 4.075269 5.196174 2.827493 32 52 0 3.988588 -4.782630 1.779838 33 48 0 -4.339377 0.142643 4.246228 34 52 0 -4.700026 0.556602 1.302834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.805764 0.000000 3 Te 4.576865 7.160636 0.000000 4 C 3.797916 1.907696 7.976263 0.000000 5 Cd 5.689446 8.235514 2.877424 9.467825 0.000000 6 C 4.995677 2.825262 8.880317 1.508801 10.532032 7 Cd 5.706678 8.310397 2.873869 8.554075 4.930076 8 O 5.100675 3.456041 8.399323 2.394260 10.324849 9 Cd 5.674280 7.506814 2.877360 8.289942 4.966584 10 O 6.059628 3.594018 10.065016 2.456739 11.612245 11 Te 2.941925 4.471022 5.423970 5.999545 4.901432 12 Te 2.952496 4.590133 5.409436 4.295732 7.037227 13 H 3.488497 2.497863 7.354724 1.090051 9.058276 14 Te 3.062736 3.283028 5.195612 4.174305 6.853269 15 H 4.339021 2.436195 8.694169 1.092830 10.015094 16 Te 6.734239 9.282698 5.048634 10.418497 2.871716 17 H 6.022248 4.255746 9.161187 3.260575 11.127377 18 Te 6.778971 8.699509 5.048127 10.301852 2.874117 19 Cd 4.600208 5.998972 5.167621 7.748479 4.047184 20 Cd 4.557154 6.806842 5.191465 7.916902 4.052422 21 Te 6.817717 8.854001 5.045213 8.522909 7.614818 22 Te 6.737308 9.340011 5.048579 9.494030 5.915614 23 Te 6.885345 8.095290 5.065291 9.271903 5.930372 24 Te 6.825869 8.067403 5.078097 8.270888 7.660839 25 Cd 4.556438 6.863198 5.184448 6.979269 6.050810 26 Cd 4.665319 6.207252 5.179694 5.629570 7.673807 27 Cd 4.799786 5.423987 5.345141 5.370232 7.861886 28 Cd 4.856143 5.419685 5.301382 6.804446 6.136483 29 Cd 6.535739 9.184818 5.168465 9.826258 4.539477 30 Cd 6.654048 8.059111 5.170405 9.624471 4.538076 31 Te 5.816759 7.918077 6.676019 8.439235 6.235264 32 Te 5.986816 6.408295 6.706458 8.190374 6.253549 33 Cd 6.680755 8.187697 5.193654 7.904656 8.068689 34 Te 6.073178 6.654938 6.764834 5.797918 9.494706 6 7 8 9 10 6 C 0.000000 7 Cd 9.539573 0.000000 8 O 1.391839 9.051657 0.000000 9 Cd 8.742098 4.940619 7.923112 0.000000 10 O 1.237000 10.766736 2.301958 9.866574 0.000000 11 Te 7.229019 7.045727 7.618475 6.990814 8.043921 12 Te 5.568726 4.902191 5.635277 6.950408 6.669522 13 H 2.153750 7.670171 2.512688 7.771090 3.259735 14 Te 4.468495 6.857998 3.914501 4.540863 5.491399 15 H 2.134818 9.138569 3.291291 9.236281 2.639035 16 Te 11.716702 5.906528 11.778156 7.637865 12.740970 17 H 1.966384 9.855848 0.984363 8.439264 2.398353 18 Te 11.201814 7.613573 11.065533 5.940741 12.125006 19 Cd 8.649497 7.659716 8.729702 6.000223 9.462500 20 Cd 9.305276 6.057166 9.611436 7.657241 10.232721 21 Te 9.216030 2.874996 8.494464 5.895258 10.418217 22 Te 10.725859 2.871111 10.550189 7.619759 11.880149 23 Te 9.519886 7.636799 8.779528 2.886962 10.452186 24 Te 8.343702 5.942389 7.195218 2.878739 9.428403 25 Cd 8.349165 4.057850 8.459287 7.636170 9.413908 26 Cd 6.365373 4.041099 5.799863 5.987091 7.551877 27 Cd 5.388484 6.134826 4.264056 4.137732 6.496159 28 Cd 7.056192 7.816813 6.571287 4.040762 7.888065 29 Cd 11.196450 4.535061 11.247823 8.045691 12.273818 30 Cd 10.177010 8.041334 9.803018 4.554887 11.056233 31 Te 9.928650 6.235983 10.326100 9.366737 10.839848 32 Te 8.624224 9.432622 8.532050 6.222126 9.264339 33 Cd 8.191552 4.558640 7.144707 4.533113 9.354734 34 Te 5.819438 6.273299 4.750486 6.268031 6.882721 11 12 13 14 15 11 Te 0.000000 12 Te 5.183494 0.000000 13 H 6.029709 3.425492 0.000000 14 Te 5.166791 5.143239 4.053203 0.000000 15 H 6.212557 4.555746 1.791953 5.174176 0.000000 16 Te 5.273607 7.477891 10.014517 8.801617 10.697048 17 H 8.480280 6.592879 3.467549 4.510490 4.054252 18 Te 5.272009 8.940387 10.169388 7.314788 10.865605 19 Cd 2.865857 7.247532 7.813335 5.319534 8.233998 20 Cd 2.867798 5.440373 7.639618 7.195135 8.034503 21 Te 8.962379 5.284457 7.489847 7.330572 9.161923 22 Te 7.469272 5.269007 8.631440 8.794859 9.779446 23 Te 7.514289 8.967873 9.068353 5.114805 10.230343 24 Te 8.944582 7.419192 7.642863 5.027638 9.305472 25 Cd 5.420628 2.875059 6.229636 7.183220 7.093212 26 Cd 7.288332 2.868131 4.569659 5.367502 6.234969 27 Cd 7.414819 5.405178 4.779450 2.875725 6.419898 28 Cd 5.553927 7.425937 6.838035 2.888418 7.702571 29 Cd 6.055624 6.064211 9.205819 8.967619 10.014420 30 Cd 6.082842 9.113518 9.557646 5.920596 10.391531 31 Te 5.132466 5.150137 7.980981 8.781936 8.325465 32 Te 5.177777 8.884527 8.452700 5.140283 8.843547 33 Cd 9.143211 6.059667 6.998086 5.929825 8.786904 34 Te 8.964619 5.163031 4.899249 5.242849 6.631444 16 17 18 19 20 16 Te 0.000000 17 H 12.680918 0.000000 18 Te 4.669230 11.758491 0.000000 19 Cd 5.472375 9.435901 2.970996 0.000000 20 Cd 2.967068 10.550132 5.464121 4.516202 0.000000 21 Te 8.736678 9.157650 10.083604 9.767744 8.450820 22 Te 5.414923 11.452281 8.741768 8.734644 5.567537 23 Te 8.757815 9.132943 5.425371 5.577809 8.779680 24 Te 10.117755 7.488698 8.783802 8.427010 9.794333 25 Cd 5.566243 9.422624 8.433750 7.444740 4.098680 26 Cd 8.740892 6.558064 9.784494 8.605221 7.470991 27 Cd 9.936742 4.669497 8.959249 7.630426 8.750121 28 Cd 8.537501 6.979711 5.579853 4.128687 7.591601 29 Cd 2.877736 12.197254 7.064307 7.226341 3.468094 30 Cd 7.063542 10.316571 2.870270 3.478754 7.242655 31 Te 4.543830 11.309782 8.203369 7.311427 2.890042 32 Te 8.222580 8.982323 4.534136 2.902562 7.344803 33 Cd 9.932171 7.595613 9.944794 9.439434 9.457436 34 Te 11.099910 5.134004 11.148760 9.834875 9.811900 21 22 23 24 25 21 Te 0.000000 22 Te 4.663040 0.000000 23 Te 8.761883 10.104807 0.000000 24 Te 5.415695 8.756033 4.720459 0.000000 25 Cd 5.479957 2.964630 9.807207 8.737449 0.000000 26 Cd 2.962412 5.436820 8.479182 5.530848 4.506148 27 Cd 5.557729 8.488058 5.708408 2.970525 7.500681 28 Cd 8.896518 9.924921 2.941631 5.522894 8.770300 29 Cd 7.062441 2.879092 9.929982 9.931655 3.469027 30 Cd 9.918654 9.913445 2.892272 7.111782 9.432598 31 Te 8.212457 4.537475 11.050665 11.021253 2.887716 32 Te 11.073802 11.055928 4.580419 8.246496 9.757254 33 Cd 2.872604 7.067245 7.120554 2.881620 7.243986 34 Te 4.525348 8.201765 8.376625 4.564999 7.337932 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.054141 0.000000 28 Cd 7.640463 4.832022 0.000000 29 Cd 7.216247 9.528052 9.556722 0.000000 30 Cd 9.450614 7.472193 3.441894 8.917869 0.000000 31 Te 7.309793 9.796470 9.866312 2.975766 9.910495 32 Te 9.789812 7.560418 2.864777 9.928306 2.995089 33 Cd 3.468964 3.455867 7.385863 8.930348 8.964565 34 Te 2.904719 2.855743 7.604209 9.940837 10.063698 31 32 33 34 31 Te 0.000000 32 Te 10.034024 0.000000 33 Cd 9.917523 9.984809 0.000000 34 Te 10.042710 10.209160 2.994160 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.088395 -0.019302 2.612637 2 16 0 -1.164286 1.035662 4.979453 3 52 0 0.281423 -0.050144 -1.949158 4 6 0 -2.537081 -0.177484 5.511444 5 48 0 3.071796 0.641432 -2.072064 6 6 0 -3.785857 0.563624 5.921073 7 48 0 -0.446778 -2.800026 -2.357807 8 8 0 -4.609275 0.806378 4.825505 9 48 0 -1.696402 1.979082 -2.448809 10 8 0 -4.089264 0.923946 7.064875 11 52 0 2.739427 0.766054 2.816498 12 52 0 -0.979185 -2.832529 2.515279 13 1 0 -2.747403 -0.876399 4.701818 14 52 0 -2.181862 2.147612 2.062883 15 1 0 -2.133375 -0.708757 6.376919 16 52 0 5.166106 -1.214234 -1.426216 17 1 0 -5.409493 1.309591 5.100092 18 52 0 4.032730 3.311397 -1.615508 19 48 0 2.974175 3.086720 1.151403 20 48 0 4.102063 -1.282189 1.342662 21 52 0 -3.164873 -3.725457 -2.212399 22 52 0 1.296134 -4.990340 -1.719012 23 52 0 -1.152494 4.802160 -2.186235 24 52 0 -4.534810 1.512682 -2.334575 25 48 0 1.168450 -4.135628 1.116865 26 48 0 -3.149595 -2.937486 0.643254 27 48 0 -4.325670 0.941686 0.573043 28 48 0 -0.925113 4.371635 0.714823 29 48 0 3.808824 -3.730248 -1.096332 30 48 0 1.654530 4.914165 -1.498260 31 52 0 3.961711 -4.124013 1.849301 32 52 0 1.562290 5.609157 1.413618 33 48 0 -4.749381 -1.339933 -1.987758 34 52 0 -5.693585 -1.550233 0.845835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0114125 0.0111992 0.0081077 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3267.6798542086 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12145 LenP2D= 29886. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.129630320 A.U. after 15 cycles Convg = 0.6663D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12145 LenP2D= 29886. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000752351 0.000321037 0.000255913 2 16 0.000100298 -0.000111911 0.000479869 3 52 -0.000214807 -0.000193373 0.000604741 4 6 -0.000186096 -0.000146151 -0.000602493 5 48 0.000369102 0.000054953 -0.000181700 6 6 -0.000403231 0.000336190 0.000838481 7 48 0.000003794 0.000302015 -0.000202857 8 8 0.000059322 0.000121082 -0.000071624 9 48 0.000125608 -0.000230079 -0.000143956 10 8 0.000134240 -0.000204070 -0.000840901 11 52 0.000059098 0.000020760 -0.000253616 12 52 -0.000016366 0.000274092 -0.000127986 13 1 -0.000064853 0.000106332 0.000292427 14 52 0.000031085 0.000030338 -0.000149330 15 1 -0.000037509 0.000116694 -0.000056773 16 52 -0.000044325 0.000014190 0.000092151 17 1 -0.000232513 -0.000189611 -0.000159442 18 52 -0.000120122 -0.000008432 -0.000089729 19 48 0.000000552 0.000039911 0.000129590 20 48 0.000048241 -0.000347859 0.000158238 21 52 -0.000000950 0.000011979 -0.000052007 22 52 -0.000166849 -0.000076353 0.000120425 23 52 0.000058610 0.000045353 0.000277019 24 52 -0.000317719 0.000181425 -0.000023153 25 48 0.000005646 0.000074343 -0.000014298 26 48 -0.000144662 0.000156583 0.000059830 27 48 0.000160555 -0.000890567 0.000382212 28 48 0.000133424 0.000164667 -0.000447487 29 48 -0.000012369 -0.000036944 0.000113730 30 48 -0.000191787 0.000059414 -0.000211083 31 52 -0.000067176 0.000026298 -0.000297501 32 52 -0.000099566 -0.000078675 0.000264745 33 48 0.000101625 -0.000139504 0.000096669 34 52 0.000177352 0.000195871 -0.000240109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890567 RMS 0.000254678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000868701 RMS 0.000165732 Search for a local minimum. Step number 35 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 34 35 DE= -1.48D-04 DEPred=-7.86D-05 R= 1.88D+00 SS= 1.41D+00 RLast= 4.99D-01 DXNew= 5.0454D+00 1.4958D+00 Trust test= 1.88D+00 RLast= 4.99D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00055 0.00208 0.00288 0.00598 0.00731 Eigenvalues --- 0.01027 0.01193 0.01319 0.01389 0.01434 Eigenvalues --- 0.01474 0.01575 0.01710 0.02200 0.02375 Eigenvalues --- 0.02424 0.02544 0.02618 0.02668 0.03070 Eigenvalues --- 0.03425 0.03483 0.03578 0.04110 0.04873 Eigenvalues --- 0.04983 0.05645 0.05708 0.05904 0.05970 Eigenvalues --- 0.06066 0.06392 0.06500 0.06534 0.06611 Eigenvalues --- 0.06627 0.06675 0.06823 0.06984 0.07005 Eigenvalues --- 0.07113 0.07254 0.07265 0.07368 0.07505 Eigenvalues --- 0.07559 0.07595 0.07623 0.07757 0.07814 Eigenvalues --- 0.07869 0.07883 0.08018 0.08168 0.08339 Eigenvalues --- 0.08352 0.08446 0.08464 0.08570 0.08752 Eigenvalues --- 0.09436 0.09502 0.09820 0.09865 0.10148 Eigenvalues --- 0.10447 0.10738 0.11334 0.11894 0.12180 Eigenvalues --- 0.12284 0.12460 0.13028 0.13208 0.13480 Eigenvalues --- 0.14383 0.15343 0.15713 0.15973 0.16031 Eigenvalues --- 0.16451 0.17286 0.18037 0.18615 0.20001 Eigenvalues --- 0.20932 0.23239 0.25333 0.27262 0.29149 Eigenvalues --- 0.33373 0.37301 0.38530 0.44242 0.56482 Eigenvalues --- 0.88149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.40116242D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16598 0.48916 -1.55577 0.42868 0.47195 Iteration 1 RMS(Cart)= 0.02003595 RMS(Int)= 0.00067523 Iteration 2 RMS(Cart)= 0.00086497 RMS(Int)= 0.00011965 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00011965 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.30212 0.00017 -0.01660 -0.01405 -0.03065 5.27147 R2 8.64902 0.00025 0.11032 0.10201 0.21262 8.86164 R3 5.55943 0.00006 0.00120 -0.00100 0.00006 5.55949 R4 5.57941 0.00010 0.00308 0.00308 0.00611 5.58552 R5 5.78773 0.00022 0.00308 0.00487 0.00786 5.79559 R6 3.60502 0.00085 0.00357 0.00144 0.00500 3.61003 R7 5.43754 0.00018 -0.00565 -0.00069 -0.00630 5.43124 R8 5.43082 0.00025 -0.00597 -0.00076 -0.00681 5.42401 R9 5.43742 0.00019 -0.00521 -0.00058 -0.00583 5.43159 R10 2.85122 0.00035 -0.00110 -0.00014 -0.00124 2.84998 R11 2.05990 0.00029 0.00026 -0.00004 0.00023 2.06013 R12 2.06515 0.00010 -0.00067 -0.00021 -0.00087 2.06427 R13 5.42676 -0.00005 -0.00035 -0.00168 -0.00203 5.42472 R14 5.43129 -0.00010 0.00026 -0.00110 -0.00078 5.43051 R15 2.63019 0.00001 -0.00227 -0.00060 -0.00288 2.62732 R16 2.33759 0.00087 0.00103 0.00003 0.00106 2.33865 R17 5.43296 0.00005 0.00116 0.00013 0.00125 5.43420 R18 5.42561 -0.00008 -0.00041 -0.00090 -0.00131 5.42431 R19 1.86018 0.00034 -0.00074 -0.00019 -0.00092 1.85925 R20 5.45557 -0.00013 0.00079 0.00009 0.00091 5.45648 R21 5.44003 0.00015 0.00027 0.00023 0.00045 5.44048 R22 5.41569 0.00004 -0.00070 0.00031 -0.00044 5.41524 R23 5.41935 -0.00007 -0.00067 0.00007 -0.00064 5.41871 R24 5.43307 -0.00010 -0.00149 -0.00214 -0.00368 5.42939 R25 5.41998 -0.00004 -0.00206 -0.00090 -0.00293 5.41705 R26 5.43433 -0.00015 -0.00314 -0.00305 -0.00626 5.42807 R27 5.45832 -0.00015 -0.00057 -0.00258 -0.00312 5.45520 R28 5.60695 0.00007 0.00229 -0.00036 0.00184 5.60878 R29 5.43813 0.00005 -0.00263 -0.00049 -0.00309 5.43504 R30 5.61437 -0.00020 0.00006 -0.00133 -0.00131 5.61306 R31 5.42402 0.00000 -0.00284 -0.00090 -0.00372 5.42031 R32 5.48505 -0.00002 0.00088 0.00054 0.00146 5.48651 R33 5.46139 0.00016 0.00151 -0.00003 0.00149 5.46288 R34 5.59815 -0.00003 0.00179 -0.00143 0.00034 5.59848 R35 5.42844 0.00010 -0.00288 -0.00041 -0.00326 5.42518 R36 5.60234 0.00014 0.00266 0.00013 0.00274 5.60508 R37 5.44070 0.00007 -0.00312 -0.00058 -0.00367 5.43703 R38 5.55888 0.00024 0.00091 0.00192 0.00290 5.56178 R39 5.46560 -0.00018 -0.00369 -0.00265 -0.00633 5.45927 R40 5.61348 -0.00013 0.00614 0.00116 0.00712 5.62059 R41 5.44547 -0.00005 -0.00448 -0.00252 -0.00695 5.43852 R42 5.45699 -0.00007 0.00078 -0.00186 -0.00105 5.45595 R43 5.48912 -0.00005 0.00424 0.00119 0.00546 5.49458 R44 5.39657 0.00024 0.00125 0.00057 0.00184 5.39841 R45 5.41364 -0.00017 -0.00158 -0.00212 -0.00367 5.40998 A1 2.63478 -0.00015 -0.00975 -0.00889 -0.01866 2.61611 A2 1.78212 0.00007 0.01080 0.01357 0.02479 1.80691 A3 1.84459 -0.00009 0.00869 0.00130 0.00938 1.85397 A4 1.18455 -0.00013 -0.00102 -0.00143 -0.00242 1.18213 A5 1.56399 0.00003 -0.00626 -0.00367 -0.00995 1.55405 A6 1.55589 0.00009 -0.00658 -0.00467 -0.01133 1.54456 A7 1.45161 -0.00003 -0.00887 -0.00811 -0.01693 1.43467 A8 2.14916 0.00010 -0.00003 0.00103 0.00134 2.15050 A9 2.07212 -0.00022 -0.00266 -0.00341 -0.00552 2.06660 A10 2.05104 0.00013 -0.00271 -0.00019 -0.00262 2.04841 A11 1.84634 0.00081 -0.00373 0.00187 -0.00187 1.84448 A12 1.69039 -0.00005 -0.00903 -0.01327 -0.02239 1.66800 A13 1.69885 -0.00012 -0.00904 -0.01359 -0.02257 1.67627 A14 1.68382 0.00004 -0.00913 -0.01185 -0.02101 1.66281 A15 2.05966 0.00001 0.00331 0.00561 0.00871 2.06837 A16 2.08250 0.00002 0.00354 0.00516 0.00859 2.09109 A17 2.06684 0.00002 0.00225 0.00496 0.00717 2.07401 A18 1.93793 0.00080 0.00201 0.00150 0.00352 1.94145 A19 1.91714 -0.00031 -0.00140 -0.00070 -0.00209 1.91505 A20 1.83814 -0.00021 -0.00078 -0.00013 -0.00091 1.83722 A21 1.93574 0.00001 -0.00021 0.00016 -0.00004 1.93569 A22 1.90660 -0.00034 0.00018 -0.00096 -0.00077 1.90583 A23 1.92601 0.00003 0.00017 0.00011 0.00028 1.92629 A24 2.14398 0.00001 0.00120 0.00214 0.00329 2.14727 A25 2.14208 -0.00006 0.00060 0.00138 0.00195 2.14404 A26 1.89730 0.00007 -0.00018 0.00125 0.00109 1.89838 A27 1.94080 0.00052 0.00369 0.00301 0.00670 1.94750 A28 2.21070 -0.00034 -0.00392 -0.00169 -0.00561 2.20509 A29 2.13167 -0.00018 0.00022 -0.00133 -0.00112 2.13055 A30 2.14167 -0.00008 0.00118 0.00168 0.00282 2.14449 A31 2.14660 0.00004 0.00180 0.00241 0.00409 2.15069 A32 1.89347 0.00006 -0.00130 0.00133 0.00007 1.89354 A33 1.92892 0.00004 0.00086 0.00010 0.00096 1.92988 A34 2.14639 -0.00005 0.00046 0.00116 0.00164 2.14803 A35 2.16108 0.00011 0.00183 0.00169 0.00342 2.16450 A36 1.91833 -0.00005 -0.00071 0.00118 0.00052 1.91885 A37 1.82827 0.00005 0.00226 0.00191 0.00419 1.83246 A38 1.80333 -0.00008 0.00218 0.00084 0.00307 1.80640 A39 1.81402 -0.00010 -0.00215 0.00039 -0.00161 1.81241 A40 1.79521 -0.00003 0.00261 0.00286 0.00548 1.80068 A41 1.85949 -0.00012 0.00420 0.00297 0.00713 1.86662 A42 1.80412 0.00002 -0.00171 0.00222 0.00058 1.80470 A43 1.88164 0.00011 0.00424 0.00493 0.00951 1.89115 A44 1.90831 0.00008 0.00621 0.00752 0.01359 1.92190 A45 1.98827 -0.00024 0.00175 0.00328 0.00500 1.99327 A46 1.53393 -0.00007 0.00247 0.00107 0.00356 1.53748 A47 1.82015 -0.00005 0.00020 0.00003 0.00020 1.82035 A48 1.27015 0.00009 0.00027 0.00069 0.00101 1.27116 A49 1.52935 0.00004 0.00293 0.00240 0.00539 1.53474 A50 1.82162 0.00004 -0.00008 0.00012 0.00010 1.82173 A51 1.27549 -0.00001 -0.00121 0.00093 -0.00027 1.27523 A52 2.25431 0.00004 0.00170 -0.00102 0.00058 2.25489 A53 2.22860 0.00016 0.00121 0.00320 0.00446 2.23306 A54 1.76372 -0.00018 -0.00211 -0.00129 -0.00330 1.76041 A55 2.25704 0.00014 0.00224 0.00106 0.00324 2.26028 A56 2.20079 -0.00023 -0.00115 0.00058 -0.00053 2.20026 A57 1.77576 0.00010 -0.00027 -0.00116 -0.00142 1.77434 A58 1.52904 -0.00001 0.00308 0.00215 0.00521 1.53425 A59 1.83189 -0.00003 0.00028 -0.00035 -0.00005 1.83184 A60 1.27299 0.00016 0.00045 0.00115 0.00165 1.27464 A61 1.53753 0.00004 0.00312 0.00207 0.00522 1.54276 A62 1.81731 -0.00008 -0.00024 -0.00016 -0.00038 1.81693 A63 1.27084 0.00003 -0.00007 -0.00017 -0.00025 1.27059 A64 1.53193 0.00008 0.00213 0.00213 0.00439 1.53632 A65 1.81559 0.00004 -0.00051 -0.00027 -0.00073 1.81485 A66 1.26197 -0.00012 -0.00206 0.00005 -0.00192 1.26005 A67 1.57136 -0.00022 0.00478 0.00224 0.00703 1.57839 A68 1.81170 -0.00020 -0.00019 -0.00032 -0.00047 1.81123 A69 1.26312 0.00012 0.00030 0.00109 0.00147 1.26458 A70 2.24992 -0.00004 0.00095 -0.00132 -0.00041 2.24951 A71 2.21101 -0.00021 -0.00087 -0.00001 -0.00085 2.21016 A72 1.77432 0.00022 0.00032 0.00057 0.00096 1.77528 A73 2.26896 0.00006 0.00174 -0.00133 0.00041 2.26937 A74 2.21400 -0.00019 -0.00116 0.00047 -0.00061 2.21339 A75 1.76170 0.00010 -0.00034 0.00021 -0.00009 1.76161 A76 2.07029 0.00040 -0.00397 -0.00306 -0.00700 2.06329 A77 2.30976 -0.00056 0.00224 -0.00024 0.00181 2.31157 A78 1.80031 0.00008 -0.00023 -0.00015 -0.00034 1.79997 A79 2.14044 -0.00006 0.00011 -0.00328 -0.00328 2.13716 A80 2.21000 0.00020 -0.00126 -0.00007 -0.00128 2.20872 A81 1.81775 -0.00014 -0.00074 0.00002 -0.00076 1.81699 A82 2.44884 0.00014 0.00081 0.00251 0.00339 2.45222 A83 2.45404 0.00000 0.00051 0.00299 0.00357 2.45760 A84 1.57726 0.00014 -0.00071 0.00116 0.00049 1.57775 A85 1.59571 -0.00009 0.00015 -0.00009 0.00014 1.59584 A86 2.45214 0.00023 0.00053 0.00296 0.00371 2.45585 A87 1.56136 0.00036 -0.00094 0.00305 0.00226 1.56362 D1 1.77329 -0.00009 -0.00756 -0.02282 -0.03008 1.74321 D2 -2.55785 -0.00002 -0.00859 -0.01212 -0.02090 -2.57875 D3 -0.29129 0.00009 0.00269 -0.00286 -0.00011 -0.29140 D4 1.69519 0.00025 -0.00244 -0.00367 -0.00629 1.68890 D5 2.02907 0.00022 0.00466 0.01679 0.02116 2.05023 D6 -2.16850 0.00020 0.00481 0.01684 0.02136 -2.14713 D7 -0.07690 0.00020 0.00407 0.01663 0.02044 -0.05646 D8 0.02495 0.00012 0.00040 0.00129 0.00165 0.02660 D9 2.11056 0.00010 0.00054 0.00134 0.00186 2.11243 D10 -2.08102 0.00010 -0.00020 0.00113 0.00093 -2.08009 D11 -2.12442 0.00002 -0.00040 0.00009 -0.00032 -2.12474 D12 -0.03880 0.00000 -0.00025 0.00014 -0.00011 -0.03891 D13 2.05280 0.00000 -0.00099 -0.00007 -0.00104 2.05175 D14 2.10193 -0.00010 0.00002 -0.00104 -0.00098 2.10095 D15 -2.09564 -0.00012 0.00016 -0.00099 -0.00077 -2.09641 D16 -0.00404 -0.00012 -0.00058 -0.00119 -0.00170 -0.00574 D17 -1.74474 0.00000 0.00883 0.00630 0.01513 -1.72961 D18 2.64372 0.00012 0.00945 0.00493 0.01435 2.65807 D19 0.92946 -0.00013 -0.00040 0.00038 0.00008 0.92954 D20 -0.96526 0.00000 0.00022 -0.00100 -0.00071 -0.96596 D21 2.47801 0.00000 -0.01252 -0.00762 -0.02002 2.45799 D22 0.58329 0.00012 -0.01190 -0.00900 -0.02080 0.56249 D23 -0.50155 -0.00013 0.01323 0.01140 0.02439 -0.47716 D24 -2.39628 0.00000 0.01385 0.01003 0.02361 -2.37266 D25 -2.60561 -0.00017 -0.01059 -0.01060 -0.02126 -2.62687 D26 1.78612 -0.00014 -0.01127 -0.01516 -0.02651 1.75961 D27 0.97766 0.00001 0.00032 0.00208 0.00247 0.98013 D28 -0.91379 0.00003 -0.00036 -0.00248 -0.00278 -0.91658 D29 -0.57528 -0.00009 0.01228 0.00954 0.02183 -0.55345 D30 -2.46673 -0.00006 0.01160 0.00498 0.01658 -2.45015 D31 2.40612 0.00000 -0.01292 -0.00955 -0.02241 2.38371 D32 0.51467 0.00003 -0.01360 -0.01411 -0.02766 0.48700 D33 -2.07239 0.00003 0.00760 0.01547 0.02376 -2.04863 D34 2.04069 0.00020 -0.00164 0.00352 0.00238 2.04307 D35 1.10735 -0.00013 0.00621 0.00678 0.01309 1.12044 D36 -1.06275 0.00004 -0.00304 -0.00517 -0.00828 -1.07103 D37 2.60464 -0.00008 -0.00583 -0.00142 -0.00684 2.59780 D38 0.43454 0.00009 -0.01507 -0.01337 -0.02821 0.40633 D39 -0.38405 -0.00019 0.01797 0.01639 0.03458 -0.34947 D40 -2.55415 -0.00002 0.00873 0.00444 0.01320 -2.54095 D41 -2.35357 -0.00037 -0.01166 -0.01684 -0.02850 -2.38207 D42 -0.20603 -0.00002 -0.01152 -0.01610 -0.02762 -0.23364 D43 1.86795 -0.00025 -0.01247 -0.01640 -0.02887 1.83908 D44 1.29696 0.00000 0.00212 0.00585 0.00808 1.30505 D45 -1.32641 -0.00007 -0.00179 -0.00609 -0.00789 -1.33430 D46 -0.48500 0.00016 0.01724 0.02781 0.04503 -0.43997 D47 -3.10838 0.00009 0.01333 0.01587 0.02906 -3.07932 D48 3.06684 0.00002 -0.01359 -0.01473 -0.02800 3.03884 D49 0.44347 -0.00005 -0.01750 -0.02667 -0.04398 0.39949 D50 1.33663 0.00007 0.00194 0.00658 0.00858 1.34521 D51 -1.28177 -0.00002 -0.00172 -0.00686 -0.00863 -1.29040 D52 3.11363 -0.00005 -0.01317 -0.01518 -0.02824 3.08539 D53 0.49523 -0.00014 -0.01682 -0.02862 -0.04545 0.44977 D54 -0.43448 0.00008 0.01749 0.02702 0.04440 -0.39008 D55 -3.05288 0.00000 0.01383 0.01357 0.02719 -3.02569 D56 1.39788 0.00000 0.00417 0.00764 0.01181 1.40969 D57 -1.34985 -0.00001 -0.00113 -0.00594 -0.00724 -1.35709 D58 -0.37577 0.00003 0.01984 0.02904 0.04870 -0.32707 D59 -3.12350 0.00002 0.01455 0.01546 0.02965 -3.09385 D60 -3.10543 -0.00010 -0.01134 -0.01383 -0.02493 -3.13036 D61 0.43002 -0.00012 -0.01663 -0.02740 -0.04398 0.38604 D62 1.53115 0.00014 -0.03603 0.01704 -0.01900 1.51215 D63 -1.61728 0.00012 -0.03855 0.01558 -0.02296 -1.64024 D64 -0.60565 -0.00004 -0.03551 0.01677 -0.01875 -0.62440 D65 2.52910 -0.00006 -0.03803 0.01532 -0.02271 2.50639 D66 -2.73232 0.00014 -0.03571 0.01716 -0.01855 -2.75087 D67 0.40244 0.00011 -0.03823 0.01571 -0.02252 0.37992 D68 -1.11026 -0.00012 -0.00906 -0.01391 -0.02310 -1.13336 D69 0.13987 -0.00004 -0.00810 -0.01290 -0.02108 0.11880 D70 1.57582 -0.00010 -0.00549 -0.00342 -0.00894 1.56688 D71 2.82596 -0.00001 -0.00453 -0.00241 -0.00692 2.81904 D72 1.10023 0.00005 0.00811 0.01211 0.02032 1.12055 D73 -0.15399 0.00006 0.00852 0.01048 0.01909 -0.13490 D74 -1.58645 0.00000 0.00434 0.00140 0.00577 -1.58068 D75 -2.84067 0.00001 0.00475 -0.00023 0.00454 -2.83613 D76 -3.11690 -0.00004 0.00025 -0.00256 -0.00233 -3.11923 D77 0.03117 -0.00002 0.00263 -0.00119 0.00146 0.03263 D78 -1.11463 -0.00015 -0.00943 -0.01460 -0.02407 -1.13869 D79 0.13556 0.00002 -0.00805 -0.01272 -0.02080 0.11475 D80 1.56927 -0.00007 -0.00551 -0.00256 -0.00810 1.56117 D81 2.81945 0.00010 -0.00413 -0.00069 -0.00484 2.81462 D82 1.09649 0.00007 0.00841 0.01462 0.02305 1.11955 D83 -0.15571 0.00002 0.00758 0.01421 0.02184 -0.13387 D84 -1.58583 0.00004 0.00468 0.00277 0.00743 -1.57840 D85 -2.83803 -0.00001 0.00385 0.00237 0.00621 -2.83182 D86 -1.19653 0.00007 -0.01111 -0.01508 -0.02623 -1.22276 D87 0.04513 -0.00004 -0.01258 -0.01441 -0.02692 0.01821 D88 1.59912 0.00011 -0.00596 -0.00305 -0.00897 1.59015 D89 2.84077 0.00001 -0.00743 -0.00238 -0.00966 2.83111 D90 1.13029 0.00017 0.00823 0.01479 0.02318 1.15348 D91 -0.12351 0.00008 0.00665 0.01305 0.01983 -0.10368 D92 -1.66184 0.00016 0.00333 0.00276 0.00616 -1.65568 D93 -2.91564 0.00007 0.00176 0.00103 0.00281 -2.91283 D94 -1.75498 0.00008 -0.00689 -0.00550 -0.01240 -1.76737 D95 1.04362 0.00012 -0.00332 -0.00162 -0.00492 1.03870 D96 0.13193 -0.00003 -0.00437 -0.00378 -0.00817 0.12376 D97 2.93052 0.00001 -0.00080 0.00010 -0.00069 2.92983 D98 1.75804 -0.00002 0.00601 0.00488 0.01091 1.76896 D99 -0.98792 -0.00007 0.00294 0.00328 0.00622 -0.98170 D100 -0.14735 -0.00001 0.00339 0.00240 0.00585 -0.14149 D101 -2.89331 -0.00006 0.00031 0.00079 0.00116 -2.89214 D102 -1.77452 0.00006 -0.00625 -0.00376 -0.01005 -1.78457 D103 0.97776 -0.00001 -0.00436 -0.00662 -0.01103 0.96673 D104 0.15856 -0.00007 -0.00139 0.00117 -0.00025 0.15830 D105 2.91084 -0.00014 0.00051 -0.00170 -0.00124 2.90960 D106 1.71259 -0.00001 0.00408 0.00403 0.00815 1.72075 D107 -1.07655 0.00012 0.00255 0.00688 0.00948 -1.06707 D108 -0.17254 0.00006 0.00041 -0.00101 -0.00060 -0.17314 D109 -2.96168 0.00019 -0.00112 0.00184 0.00073 -2.96095 D110 -1.82889 0.00017 -0.00769 -0.00553 -0.01334 -1.84223 D111 0.75377 0.00004 -0.01334 -0.01450 -0.02773 0.72604 D112 0.29225 0.00020 0.00495 0.00971 0.01444 0.30669 D113 2.87490 0.00007 -0.00070 0.00074 0.00006 2.87496 D114 1.76688 -0.00002 0.00546 0.00374 0.00925 1.77613 D115 -0.79710 0.00002 0.01008 0.01154 0.02174 -0.77536 D116 -0.33940 -0.00007 -0.00639 -0.01025 -0.01664 -0.35604 D117 -2.90338 -0.00003 -0.00177 -0.00244 -0.00415 -2.90753 D118 -0.52469 0.00006 -0.00164 -0.00036 -0.00209 -0.52678 D119 2.29321 0.00003 0.00055 0.00115 0.00165 2.29486 D120 -2.36886 0.00009 -0.00100 0.00005 -0.00099 -2.36985 D121 0.44904 0.00007 0.00119 0.00156 0.00275 0.45179 D122 0.29489 -0.00005 -0.00187 -0.00199 -0.00388 0.29101 D123 1.74662 -0.00009 0.00082 -0.00064 0.00022 1.74684 D124 0.54821 -0.00001 0.00305 0.00225 0.00534 0.55355 D125 -2.31878 -0.00008 -0.00016 -0.00158 -0.00169 -2.32047 D126 2.39476 0.00002 0.00220 0.00147 0.00372 2.39848 D127 -0.47223 -0.00006 -0.00100 -0.00236 -0.00331 -0.47554 D128 -0.28459 -0.00008 -0.00301 0.00481 0.00177 -0.28282 D129 -1.73243 -0.00010 -0.00586 0.00197 -0.00397 -1.73640 D130 -1.18944 0.00017 -0.00227 -0.00091 -0.00318 -1.19262 D131 1.68323 0.00022 0.00102 0.00192 0.00289 1.68612 D132 1.14982 0.00023 0.00327 0.00063 0.00393 1.15376 D133 -1.68233 0.00016 0.00029 -0.00095 -0.00059 -1.68292 D134 -0.51157 0.00000 -0.00023 0.00113 0.00092 -0.51066 D135 2.34484 -0.00015 0.00071 -0.00106 -0.00027 2.34456 D136 -2.36937 0.00005 0.00056 0.00237 0.00291 -2.36647 D137 0.48704 -0.00010 0.00150 0.00018 0.00172 0.48875 D138 0.25738 -0.00001 -0.00279 -0.00210 -0.00490 0.25248 D139 1.70062 0.00004 0.00062 0.00072 0.00131 1.70193 D140 0.53222 0.00002 0.00197 -0.00123 0.00074 0.53297 D141 -2.29333 0.00014 0.00073 0.00109 0.00180 -2.29153 D142 2.37212 -0.00008 0.00071 -0.00206 -0.00134 2.37077 D143 -0.45343 0.00004 -0.00053 0.00026 -0.00029 -0.45372 D144 -0.28737 0.00006 0.00212 0.00138 0.00353 -0.28384 D145 -1.74420 -0.00002 -0.00133 -0.00087 -0.00220 -1.74639 D146 -0.41062 0.00000 0.00299 0.00551 0.00848 -0.40214 D147 2.26204 0.00006 -0.00102 -0.00058 -0.00160 2.26044 D148 -2.25168 -0.00004 0.00397 0.00654 0.01051 -2.24117 D149 0.42098 0.00002 -0.00004 0.00044 0.00043 0.42141 D150 0.33772 0.00007 0.00496 -0.00293 0.00195 0.33967 D151 1.78648 0.00010 0.00687 -0.00050 0.00643 1.79291 D152 0.46987 -0.00016 -0.00146 -0.00505 -0.00637 0.46349 D153 -2.25745 0.00017 0.00164 0.00134 0.00293 -2.25452 D154 2.29350 -0.00031 -0.00326 -0.00621 -0.00927 2.28423 D155 -0.43382 0.00002 -0.00016 0.00018 0.00004 -0.43378 D156 -0.26294 -0.00004 0.00351 0.00201 0.00550 -0.25745 D157 -1.75621 0.00010 -0.00183 -0.00082 -0.00267 -1.75888 D158 -1.14944 -0.00017 -0.00240 0.00226 -0.00012 -1.14956 D159 1.68582 -0.00024 -0.00074 -0.00032 -0.00105 1.68478 D160 1.15061 0.00024 0.00138 -0.00126 0.00010 1.15071 D161 -1.71829 0.00033 -0.00018 0.00123 0.00101 -1.71728 D162 -0.98256 -0.00014 0.00397 0.00690 0.01098 -0.97158 D163 1.66062 -0.00014 -0.00183 -0.00179 -0.00360 1.65702 D164 1.00488 -0.00023 -0.00404 -0.00780 -0.01183 0.99306 D165 -1.64266 -0.00020 -0.00034 -0.00021 -0.00047 -1.64314 Item Value Threshold Converged? Maximum Force 0.000869 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.134244 0.001800 NO RMS Displacement 0.020068 0.001200 NO Predicted change in Energy=-6.386584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.373611 0.510511 0.723386 2 16 0 1.049367 -0.411123 -1.889467 3 52 0 0.742634 -0.062117 5.334703 4 6 0 -0.449475 0.543015 -2.591256 5 48 0 3.539525 -0.165229 5.988270 6 6 0 -1.368988 -0.372786 -3.359567 7 48 0 -0.672375 2.399648 5.754082 8 8 0 -2.296168 -0.985152 -2.523908 9 48 0 -0.759574 -2.500832 5.094899 10 8 0 -1.348508 -0.577260 -4.579946 11 52 0 4.280068 0.355884 1.151989 12 52 0 -0.157989 3.031876 0.905775 13 1 0 -0.982902 1.038520 -1.779835 14 52 0 -0.224636 -2.104255 0.603223 15 1 0 -0.025486 1.282185 -3.274722 16 52 0 5.225165 2.158141 6.022126 17 1 0 -2.874549 -1.593993 -3.036547 18 52 0 5.168679 -2.482600 5.504717 19 48 0 4.687001 -2.082583 2.601153 20 48 0 4.779504 2.401949 3.097880 21 52 0 -3.435657 2.752602 5.040578 22 52 0 0.605809 4.969759 5.744536 23 52 0 0.476162 -5.080114 4.697906 24 52 0 -3.535184 -2.615020 4.338948 25 48 0 1.281519 4.530235 2.890089 26 48 0 -2.635196 2.412525 2.208520 27 48 0 -2.861316 -1.600534 1.625440 28 48 0 1.199004 -4.202396 1.983253 29 48 0 3.413900 4.355719 5.619720 30 48 0 3.306756 -4.502797 4.680582 31 52 0 4.090058 5.197763 2.842940 32 52 0 3.995592 -4.781460 1.784226 33 48 0 -4.328531 0.149038 4.224380 34 52 0 -4.682819 0.571882 1.273929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.789542 0.000000 3 Te 4.689379 7.239097 0.000000 4 C 3.783061 1.910344 8.037918 0.000000 5 Cd 5.732958 8.265597 2.874088 9.487992 0.000000 6 C 4.997256 2.830389 8.952418 1.508143 10.560238 7 Cd 5.750025 8.323982 2.870264 8.552277 4.936956 8 O 5.123398 3.453206 8.476088 2.397938 10.353007 9 Cd 5.720908 7.511360 2.874276 8.272735 4.973470 10 O 6.059580 3.607781 10.145862 2.453195 11.651173 11 Te 2.941956 4.502909 5.493929 6.034524 4.920323 12 Te 2.955731 4.596230 5.477163 4.302165 7.051584 13 H 3.478227 2.498720 7.403076 1.090171 9.068893 14 Te 3.066893 3.271588 5.243361 4.154911 6.850362 15 H 4.305558 2.437526 8.747535 1.092367 10.030321 16 Te 6.754687 9.307615 5.049275 10.440331 2.870640 17 H 6.050859 4.255830 9.247080 3.262831 11.163737 18 Te 6.798704 8.713995 5.047526 10.308384 2.873705 19 Cd 4.607461 6.015965 5.206977 7.761331 4.057772 20 Cd 4.562441 6.833808 5.231761 7.947587 4.059840 21 Te 6.840627 8.840256 5.046510 8.487900 7.620040 22 Te 6.759168 9.350328 5.050392 9.497111 5.918969 23 Te 6.917898 8.094537 5.065255 9.252473 5.933408 24 Te 6.851095 8.041668 5.080214 8.217208 7.666371 25 Cd 4.567413 6.878595 5.230318 6.995671 6.061740 26 Cd 4.679082 6.192131 5.225572 5.595560 7.684952 27 Cd 4.817138 5.390985 5.395722 5.309643 7.878144 28 Cd 4.881521 5.421633 5.346251 6.794302 6.149546 29 Cd 6.551526 9.203352 5.170510 9.842891 4.537685 30 Cd 6.673059 8.062454 5.169355 9.615047 4.536379 31 Te 5.817381 7.943619 6.714199 8.473755 6.241624 32 Te 6.000427 6.424649 6.742390 8.200823 6.260318 33 Cd 6.700899 8.161783 5.195586 7.852082 8.069471 34 Te 6.081710 6.620523 6.806421 5.732512 9.506591 6 7 8 9 10 6 C 0.000000 7 Cd 9.551453 0.000000 8 O 1.390317 9.089482 0.000000 9 Cd 8.739448 4.945384 7.918625 0.000000 10 O 1.237560 10.775494 2.300376 9.881781 0.000000 11 Te 7.266150 7.062784 7.652287 7.007521 8.087442 12 Te 5.590293 4.916338 5.698337 6.965739 6.673555 13 H 2.153230 7.662180 2.524591 7.735558 3.253465 14 Te 4.473391 6.856891 3.914408 4.540769 5.519062 15 H 2.133337 9.120663 3.295533 9.214156 2.628979 16 Te 11.743278 5.908565 11.810395 7.640869 12.771042 17 H 1.965299 9.903226 0.983875 8.450792 2.396795 18 Te 11.214630 7.616852 11.064588 5.942429 12.157486 19 Cd 8.667675 7.665133 8.731280 6.004904 9.500608 20 Cd 9.338187 6.064519 9.651016 7.662032 10.265342 21 Te 9.197913 2.875655 8.514146 5.896011 10.392240 22 Te 10.739054 2.870421 10.594791 7.622075 11.882075 23 Te 9.512433 7.640778 8.752664 2.887446 10.472996 24 Te 8.305850 5.945181 7.161733 2.878978 9.406417 25 Cd 8.373948 4.069343 8.516496 7.646120 9.423639 26 Cd 6.353332 4.052633 5.835668 5.999185 7.528456 27 Cd 5.346466 6.151309 4.232632 4.155118 6.468578 28 Cd 7.057352 7.829955 6.548388 4.051381 7.918776 29 Cd 11.218840 4.532318 11.289307 8.043980 12.290158 30 Cd 10.176618 8.039255 9.781169 4.551325 11.083263 31 Te 9.965103 6.243794 10.383418 9.373293 10.864075 32 Te 8.641396 9.440232 8.518111 6.226830 9.313291 33 Cd 8.157662 4.557709 7.138367 4.529577 9.323316 34 Te 5.774353 6.284597 4.748055 6.279588 6.834180 11 12 13 14 15 11 Te 0.000000 12 Te 5.188247 0.000000 13 H 6.063039 3.444772 0.000000 14 Te 5.161956 5.145466 4.016338 0.000000 15 H 6.244327 4.533821 1.791844 5.152291 0.000000 16 Te 5.278216 7.477888 10.033157 8.788222 10.712984 17 H 8.516713 6.657346 3.476748 4.531041 4.055402 18 Te 5.271893 8.940532 10.163903 7.297646 10.873432 19 Cd 2.865622 7.246098 7.815506 5.302487 8.249552 20 Cd 2.867457 5.438840 7.671791 7.181268 8.059272 21 Te 8.966482 5.283720 7.447961 7.320508 9.106899 22 Te 7.475259 5.268053 8.636828 8.784327 9.764412 23 Te 7.522852 8.977014 9.029268 5.110116 10.212409 24 Te 8.947690 7.421560 7.569809 5.017594 9.245224 25 Cd 5.425633 2.873111 6.255227 7.177375 7.089640 26 Cd 7.291564 2.866582 4.530446 5.365546 6.176909 27 Cd 7.419643 5.411573 4.699888 2.872411 6.353235 28 Cd 5.564339 7.438890 6.810928 2.886767 7.695863 29 Cd 6.058840 6.060712 9.224375 8.951841 10.019336 30 Cd 6.083181 9.111802 9.531230 5.903269 10.385410 31 Te 5.132174 5.146803 8.025227 8.772251 8.348368 32 Te 5.183913 8.892251 8.447491 5.135418 8.861706 33 Cd 9.142776 6.059481 6.930730 5.918789 8.719906 34 Te 8.966319 5.163447 4.820022 5.242800 6.548703 16 17 18 19 20 16 Te 0.000000 17 H 12.717839 0.000000 18 Te 4.669837 11.765897 0.000000 19 Cd 5.475073 9.444544 2.970305 0.000000 20 Cd 2.968041 10.591661 5.459225 4.512907 0.000000 21 Te 8.736513 9.189542 10.082528 9.762550 8.449018 22 Te 5.414859 11.502310 8.741564 8.733414 5.569395 23 Te 8.757792 9.121517 5.423813 5.577879 8.778389 24 Te 10.117306 7.475083 8.782585 8.420674 9.790009 25 Cd 5.566760 9.481776 8.433631 7.443800 4.099839 26 Cd 8.740341 6.604560 9.784049 8.600856 7.467854 27 Cd 9.942317 4.662011 8.961454 7.626368 8.750434 28 Cd 8.542769 6.971083 5.578237 4.128139 7.594719 29 Cd 2.876102 12.242329 7.060813 7.223869 3.470125 30 Cd 7.060321 10.306491 2.868302 3.476570 7.235293 31 Te 4.542576 11.366708 8.199784 7.308779 2.890832 32 Te 8.223728 8.977674 4.528017 2.903335 7.344493 33 Cd 9.926806 7.607450 9.937896 9.428405 9.449916 34 Te 11.100888 5.151802 11.148158 9.828592 9.808746 21 22 23 24 25 21 Te 0.000000 22 Te 4.663131 0.000000 23 Te 8.761917 10.105058 0.000000 24 Te 5.414200 8.755134 4.721910 0.000000 25 Cd 5.480541 2.966080 9.812013 8.738106 0.000000 26 Cd 2.962590 5.435712 8.486296 5.533978 4.504429 27 Cd 5.562628 8.494507 5.717192 2.974290 7.506580 28 Cd 8.899400 9.931141 2.943167 5.521014 8.779977 29 Cd 7.058457 2.877151 9.925472 9.925793 3.468196 30 Cd 9.911132 9.907393 2.888920 7.105812 9.428845 31 Te 8.212479 4.539960 11.051512 11.019162 2.887162 32 Te 11.072009 11.057167 4.578767 8.242127 9.762007 33 Cd 2.870879 7.063847 7.117115 2.877940 7.242091 34 Te 4.527537 8.203489 8.383541 4.568123 7.338519 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.061497 0.000000 28 Cd 7.649118 4.835692 0.000000 29 Cd 7.211369 9.529405 9.558818 0.000000 30 Cd 9.446669 7.470083 3.436342 8.908804 0.000000 31 Te 7.306782 9.799018 9.872196 2.979385 9.904109 32 Te 9.792895 7.560469 2.862836 9.926602 2.990155 33 Cd 3.471952 3.459510 7.383175 8.921232 8.952390 34 Te 2.907609 2.856715 7.608726 9.937815 10.059371 31 32 33 34 31 Te 0.000000 32 Te 10.035671 0.000000 33 Cd 9.913155 9.977734 0.000000 34 Te 10.041112 10.209480 3.001579 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.091375 -0.024986 2.652252 2 16 0 -1.224958 1.024498 4.974992 3 52 0 0.295355 -0.046880 -2.021101 4 6 0 -2.605817 -0.197862 5.473466 5 48 0 3.076955 0.674413 -2.074198 6 6 0 -3.858443 0.532532 5.888135 7 48 0 -0.411110 -2.806898 -2.369852 8 8 0 -4.667499 0.821610 4.795047 9 48 0 -1.710837 1.963755 -2.461556 10 8 0 -4.176368 0.846390 7.042246 11 52 0 2.728750 0.793285 2.832348 12 52 0 -0.952224 -2.849316 2.516433 13 1 0 -2.808675 -0.880355 4.647920 14 52 0 -2.197760 2.121314 2.050280 15 1 0 -2.209013 -0.745868 6.331079 16 52 0 5.182353 -1.161353 -1.412506 17 1 0 -5.469549 1.315381 5.079504 18 52 0 4.001868 3.353043 -1.597061 19 48 0 2.935043 3.114585 1.164774 20 48 0 4.110894 -1.238319 1.354319 21 52 0 -3.121314 -3.755768 -2.215489 22 52 0 1.351573 -4.976214 -1.716912 23 52 0 -1.194047 4.791521 -2.189512 24 52 0 -4.543843 1.466810 -2.336492 25 48 0 1.210461 -4.126554 1.121362 26 48 0 -3.117499 -2.973781 0.642032 27 48 0 -4.338669 0.899219 0.575921 28 48 0 -0.972353 4.368024 0.714577 29 48 0 3.846412 -3.687784 -1.089437 30 48 0 1.605330 4.925294 -1.488477 31 52 0 4.001294 -4.082536 1.859617 32 52 0 1.501332 5.626658 1.416398 33 48 0 -4.724916 -1.384875 -1.993503 34 52 0 -5.677511 -1.610057 0.843984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0113942 0.0111816 0.0081052 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3265.5370185404 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12147 LenP2D= 29882. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.129735271 A.U. after 14 cycles Convg = 0.8809D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12147 LenP2D= 29882. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000746520 0.000677467 0.000708819 2 16 -0.000392410 -0.000061483 -0.000329807 3 52 -0.000250798 -0.000239831 0.000644484 4 6 0.000161957 -0.000299783 0.000382336 5 48 0.000356206 0.000008358 -0.000170972 6 6 0.000032307 0.000428192 -0.000697523 7 48 -0.000067050 0.000307075 -0.000249977 8 8 0.000183473 0.000352179 0.001032177 9 48 0.000115848 -0.000253698 -0.000207964 10 8 0.000092967 -0.000385970 -0.000647186 11 52 -0.000074592 -0.000008549 -0.000399278 12 52 0.000125207 0.000081645 -0.000392226 13 1 -0.000081547 0.000118750 0.000305040 14 52 0.000096086 -0.000065009 -0.000075075 15 1 -0.000119248 0.000267017 -0.000173284 16 52 0.000068556 -0.000036051 -0.000023550 17 1 -0.000389217 -0.000381463 -0.000463646 18 52 0.000003862 0.000121560 -0.000070437 19 48 0.000026222 0.000003134 0.000179433 20 48 0.000026563 -0.000141307 0.000294104 21 52 0.000043041 0.000113278 -0.000109478 22 52 -0.000191847 0.000031333 0.000004942 23 52 -0.000172709 0.000043285 0.000105699 24 52 -0.000268776 0.000024787 -0.000201690 25 48 0.000075526 0.000087495 0.000170035 26 48 -0.000398192 -0.000136369 0.000164007 27 48 -0.000236288 -0.000663843 0.000650930 28 48 0.000029610 0.000027546 -0.000242534 29 48 0.000093944 0.000080844 -0.000014348 30 48 -0.000057829 -0.000066220 0.000174921 31 52 -0.000125806 -0.000096993 -0.000129359 32 52 0.000051886 -0.000093045 -0.000138537 33 48 0.000000934 0.000019046 -0.000246016 34 52 0.000495595 0.000136623 0.000165961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032177 RMS 0.000291838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000706585 RMS 0.000154950 Search for a local minimum. Step number 36 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 35 36 DE= -1.05D-04 DEPred=-6.39D-05 R= 1.64D+00 SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D+00 9.2526D-01 Trust test= 1.64D+00 RLast= 3.08D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00045 0.00195 0.00255 0.00583 0.00730 Eigenvalues --- 0.00992 0.01181 0.01301 0.01382 0.01428 Eigenvalues --- 0.01470 0.01548 0.01717 0.02178 0.02347 Eigenvalues --- 0.02416 0.02493 0.02561 0.02604 0.03063 Eigenvalues --- 0.03328 0.03498 0.03581 0.04109 0.04853 Eigenvalues --- 0.04970 0.05556 0.05691 0.05802 0.05923 Eigenvalues --- 0.06064 0.06304 0.06501 0.06556 0.06568 Eigenvalues --- 0.06623 0.06678 0.06816 0.06970 0.07013 Eigenvalues --- 0.07120 0.07251 0.07265 0.07355 0.07508 Eigenvalues --- 0.07552 0.07581 0.07617 0.07728 0.07811 Eigenvalues --- 0.07830 0.07884 0.08005 0.08138 0.08224 Eigenvalues --- 0.08344 0.08418 0.08441 0.08576 0.08754 Eigenvalues --- 0.09395 0.09498 0.09865 0.09911 0.10016 Eigenvalues --- 0.10377 0.10740 0.11325 0.11930 0.12189 Eigenvalues --- 0.12301 0.12565 0.13179 0.13371 0.13598 Eigenvalues --- 0.14382 0.15167 0.15723 0.15913 0.16050 Eigenvalues --- 0.16433 0.17245 0.17666 0.18460 0.19969 Eigenvalues --- 0.21177 0.23202 0.25810 0.28837 0.30086 Eigenvalues --- 0.34110 0.37299 0.38531 0.44341 0.56819 Eigenvalues --- 0.87601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.32225756D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.55649 -2.17490 0.56538 0.75728 -0.70426 Iteration 1 RMS(Cart)= 0.04404704 RMS(Int)= 0.00595312 Iteration 2 RMS(Cart)= 0.00759807 RMS(Int)= 0.00052243 Iteration 3 RMS(Cart)= 0.00001618 RMS(Int)= 0.00052231 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052231 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.27147 0.00061 -0.03321 -0.00859 -0.04180 5.22967 R2 8.86164 0.00024 0.20375 0.11127 0.31425 9.17589 R3 5.55949 -0.00007 0.00124 -0.00437 -0.00299 5.55650 R4 5.58552 -0.00017 0.00557 -0.00320 0.00249 5.58801 R5 5.79559 0.00038 0.01261 0.01167 0.02465 5.82024 R6 3.61003 0.00022 0.00404 0.00123 0.00528 3.61530 R7 5.43124 0.00027 -0.00402 -0.00090 -0.00398 5.42726 R8 5.42401 0.00033 -0.00462 -0.00069 -0.00435 5.41966 R9 5.43159 0.00026 -0.00390 -0.00101 -0.00418 5.42741 R10 2.84998 0.00044 -0.00134 0.00146 0.00012 2.85010 R11 2.06013 0.00032 0.00014 0.00040 0.00053 2.06066 R12 2.06427 0.00024 -0.00110 0.00063 -0.00047 2.06380 R13 5.42472 0.00003 -0.00187 -0.00156 -0.00335 5.42138 R14 5.43051 -0.00006 -0.00076 -0.00186 -0.00251 5.42801 R15 2.62732 0.00049 -0.00262 0.00036 -0.00226 2.62506 R16 2.33865 0.00070 0.00059 0.00122 0.00182 2.34047 R17 5.43420 0.00005 0.00138 -0.00036 0.00109 5.43529 R18 5.42431 0.00002 -0.00101 -0.00119 -0.00207 5.42224 R19 1.85925 0.00071 -0.00102 0.00136 0.00034 1.85959 R20 5.45648 -0.00009 0.00135 -0.00111 0.00009 5.45657 R21 5.44048 0.00018 0.00082 0.00126 0.00203 5.44251 R22 5.41524 0.00014 -0.00071 0.00237 0.00175 5.41699 R23 5.41871 0.00003 -0.00049 0.00105 0.00059 5.41930 R24 5.42939 0.00000 -0.00333 -0.00036 -0.00373 5.42566 R25 5.41705 0.00011 -0.00298 0.00255 -0.00039 5.41666 R26 5.42807 0.00005 -0.00627 0.00181 -0.00425 5.42382 R27 5.45520 -0.00005 -0.00317 -0.00257 -0.00559 5.44961 R28 5.60878 -0.00012 0.00186 -0.00294 -0.00095 5.60784 R29 5.43504 0.00016 -0.00222 0.00164 -0.00116 5.43389 R30 5.61306 0.00002 -0.00001 -0.00362 -0.00343 5.60963 R31 5.42031 0.00010 -0.00300 0.00077 -0.00280 5.41750 R32 5.48651 0.00007 0.00161 0.00099 0.00256 5.48907 R33 5.46288 0.00005 0.00089 0.00118 0.00204 5.46492 R34 5.59848 -0.00025 0.00039 -0.00592 -0.00540 5.59308 R35 5.42518 0.00020 -0.00275 0.00129 -0.00206 5.42311 R36 5.60508 -0.00005 0.00272 -0.00142 0.00139 5.60647 R37 5.43703 0.00020 -0.00275 0.00176 -0.00157 5.43545 R38 5.56178 0.00028 0.00323 -0.00018 0.00313 5.56491 R39 5.45927 0.00004 -0.00492 -0.00045 -0.00597 5.45330 R40 5.62059 -0.00052 0.00552 -0.00509 0.00067 5.62127 R41 5.43852 0.00016 -0.00550 0.00094 -0.00518 5.43334 R42 5.45595 -0.00013 -0.00160 -0.00108 -0.00272 5.45322 R43 5.49458 -0.00034 0.00446 0.00001 0.00442 5.49901 R44 5.39841 -0.00004 0.00049 -0.00021 0.00034 5.39875 R45 5.40998 0.00000 -0.00372 -0.00202 -0.00568 5.40429 A1 2.61611 0.00003 -0.01844 -0.00972 -0.02776 2.58835 A2 1.80691 -0.00002 0.02232 0.00960 0.03176 1.83867 A3 1.85397 -0.00022 0.00833 0.00211 0.00982 1.86379 A4 1.18213 0.00012 -0.00248 -0.00047 -0.00253 1.17960 A5 1.55405 0.00006 -0.00847 -0.00265 -0.01132 1.54272 A6 1.54456 0.00012 -0.00927 -0.00294 -0.01250 1.53205 A7 1.43467 -0.00010 -0.01643 -0.00953 -0.02579 1.40888 A8 2.15050 0.00014 0.00221 0.00296 0.00378 2.15428 A9 2.06660 -0.00020 -0.00489 -0.00427 -0.01048 2.05612 A10 2.04841 0.00008 -0.00144 -0.00165 -0.00446 2.04396 A11 1.84448 0.00067 -0.00258 0.00065 -0.00193 1.84255 A12 1.66800 -0.00008 -0.02400 -0.01146 -0.03500 1.63301 A13 1.67627 -0.00014 -0.02455 -0.01246 -0.03648 1.63979 A14 1.66281 0.00008 -0.02236 -0.00998 -0.03208 1.63073 A15 2.06837 -0.00001 0.00982 0.00356 0.00971 2.07808 A16 2.09109 0.00004 0.00956 0.00379 0.00974 2.10082 A17 2.07401 0.00002 0.00888 0.00400 0.00926 2.08327 A18 1.94145 0.00014 0.00247 -0.00266 -0.00019 1.94126 A19 1.91505 -0.00009 -0.00376 -0.00061 -0.00437 1.91068 A20 1.83722 0.00008 0.00141 0.00090 0.00230 1.83953 A21 1.93569 0.00016 -0.00067 0.00149 0.00082 1.93651 A22 1.90583 -0.00027 -0.00014 0.00097 0.00082 1.90665 A23 1.92629 -0.00003 0.00083 -0.00013 0.00070 1.92699 A24 2.14727 0.00001 0.00348 0.00134 0.00531 2.15258 A25 2.14404 -0.00002 0.00210 0.00009 0.00255 2.14659 A26 1.89838 0.00003 0.00220 0.00015 0.00109 1.89947 A27 1.94750 -0.00057 0.00553 -0.00096 0.00457 1.95207 A28 2.20509 0.00042 -0.00460 0.00005 -0.00455 2.20054 A29 2.13055 0.00015 -0.00097 0.00095 -0.00002 2.13053 A30 2.14449 -0.00008 0.00299 0.00086 0.00418 2.14867 A31 2.15069 0.00005 0.00434 0.00198 0.00681 2.15750 A32 1.89354 0.00005 0.00101 -0.00049 -0.00074 1.89280 A33 1.92988 -0.00020 0.00075 -0.00064 0.00011 1.92999 A34 2.14803 -0.00005 0.00226 0.00103 0.00342 2.15145 A35 2.16450 0.00009 0.00321 0.00126 0.00485 2.16935 A36 1.91885 -0.00002 0.00160 0.00080 0.00107 1.91993 A37 1.83246 0.00007 0.00352 0.00102 0.00445 1.83692 A38 1.80640 -0.00010 0.00238 -0.00106 0.00161 1.80801 A39 1.81241 -0.00008 0.00079 -0.00517 -0.00489 1.80753 A40 1.80068 -0.00004 0.00447 -0.00005 0.00473 1.80541 A41 1.86662 -0.00010 0.00576 0.00053 0.00629 1.87291 A42 1.80470 -0.00004 0.00268 -0.00327 -0.00105 1.80365 A43 1.89115 0.00013 0.00946 0.00689 0.01568 1.90683 A44 1.92190 0.00013 0.01346 0.00710 0.02034 1.94224 A45 1.99327 -0.00023 0.00774 -0.00094 0.00566 1.99893 A46 1.53748 -0.00005 0.00318 0.00210 0.00530 1.54279 A47 1.82035 0.00001 0.00010 0.00207 0.00200 1.82234 A48 1.27116 0.00003 0.00078 0.00049 0.00117 1.27233 A49 1.53474 0.00003 0.00511 0.00345 0.00858 1.54332 A50 1.82173 -0.00004 0.00029 0.00212 0.00226 1.82399 A51 1.27523 0.00005 0.00034 -0.00025 0.00006 1.27529 A52 2.25489 -0.00001 -0.00130 0.00300 0.00162 2.25651 A53 2.23306 -0.00002 0.00578 0.00020 0.00599 2.23905 A54 1.76041 0.00004 -0.00274 -0.00107 -0.00396 1.75645 A55 2.26028 0.00013 0.00188 0.00531 0.00718 2.26746 A56 2.20026 -0.00016 0.00057 -0.00416 -0.00355 2.19670 A57 1.77434 0.00004 -0.00159 0.00070 -0.00098 1.77336 A58 1.53425 -0.00002 0.00476 0.00248 0.00723 1.54148 A59 1.83184 0.00003 -0.00066 0.00135 0.00050 1.83234 A60 1.27464 0.00009 0.00161 -0.00011 0.00143 1.27607 A61 1.54276 0.00001 0.00489 0.00266 0.00762 1.55038 A62 1.81693 -0.00004 -0.00060 0.00153 0.00075 1.81768 A63 1.27059 0.00000 -0.00041 -0.00026 -0.00076 1.26982 A64 1.53632 0.00006 0.00460 0.00306 0.00747 1.54379 A65 1.81485 0.00000 -0.00102 0.00077 -0.00053 1.81433 A66 1.26005 -0.00006 -0.00113 -0.00176 -0.00293 1.25712 A67 1.57839 -0.00024 0.00589 0.00176 0.00752 1.58591 A68 1.81123 -0.00013 -0.00073 0.00096 -0.00004 1.81119 A69 1.26458 0.00000 0.00085 0.00020 0.00102 1.26561 A70 2.24951 0.00002 -0.00177 0.00279 0.00095 2.25046 A71 2.21016 -0.00015 0.00058 -0.00353 -0.00290 2.20725 A72 1.77528 0.00011 0.00069 0.00186 0.00248 1.77776 A73 2.26937 0.00008 -0.00100 0.00284 0.00186 2.27123 A74 2.21339 -0.00002 0.00061 -0.00102 -0.00044 2.21294 A75 1.76161 -0.00008 0.00009 -0.00004 -0.00009 1.76152 A76 2.06329 0.00041 -0.00803 0.00111 -0.00670 2.05659 A77 2.31157 -0.00046 0.00113 -0.00605 -0.00508 2.30650 A78 1.79997 -0.00001 0.00085 0.00058 0.00115 1.80112 A79 2.13716 -0.00011 -0.00632 -0.00207 -0.00813 2.12904 A80 2.20872 -0.00003 -0.00021 -0.00168 -0.00213 2.20658 A81 1.81699 0.00013 0.00013 0.00123 0.00114 1.81813 A82 2.45222 0.00005 0.00444 -0.00147 0.00196 2.45418 A83 2.45760 0.00010 0.00477 -0.00091 0.00292 2.46052 A84 1.57775 0.00013 0.00103 -0.00052 0.00002 1.57777 A85 1.59584 -0.00005 0.00057 -0.00099 -0.00081 1.59503 A86 2.45585 0.00009 0.00533 -0.00069 0.00360 2.45945 A87 1.56362 0.00034 0.00351 0.00307 0.00609 1.56971 D1 1.74321 -0.00005 -0.02333 -0.01755 -0.04073 1.70248 D2 -2.57875 0.00007 -0.01679 -0.01400 -0.03158 -2.61033 D3 -0.29140 0.00010 0.00195 -0.00356 -0.00100 -0.29240 D4 1.68890 0.00027 -0.00331 -0.00610 -0.00937 1.67953 D5 2.05023 0.00023 0.01761 0.01001 0.02747 2.07770 D6 -2.14713 0.00018 0.01769 0.00947 0.02707 -2.12007 D7 -0.05646 0.00018 0.01713 0.00972 0.02680 -0.02966 D8 0.02660 0.00013 0.00194 0.00235 0.00405 0.03065 D9 2.11243 0.00008 0.00202 0.00181 0.00365 2.11607 D10 -2.08009 0.00009 0.00146 0.00207 0.00338 -2.07671 D11 -2.12474 0.00000 -0.00027 -0.00083 -0.00095 -2.12569 D12 -0.03891 -0.00005 -0.00019 -0.00137 -0.00135 -0.04027 D13 2.05175 -0.00004 -0.00075 -0.00112 -0.00162 2.05013 D14 2.10095 -0.00007 -0.00113 -0.00063 -0.00176 2.09920 D15 -2.09641 -0.00012 -0.00105 -0.00117 -0.00216 -2.09857 D16 -0.00574 -0.00011 -0.00161 -0.00092 -0.00242 -0.00816 D17 -1.72961 -0.00016 0.01609 0.00418 0.02025 -1.70936 D18 2.65807 -0.00006 0.01332 0.00985 0.02346 2.68153 D19 0.92954 -0.00011 0.00102 -0.00386 -0.00281 0.92673 D20 -0.96596 -0.00001 -0.00175 0.00182 0.00040 -0.96556 D21 2.45799 0.00006 -0.01552 -0.00924 -0.02548 2.43252 D22 0.56249 0.00016 -0.01828 -0.00357 -0.02227 0.54022 D23 -0.47716 -0.00004 0.02378 0.00803 0.03153 -0.44563 D24 -2.37266 0.00006 0.02102 0.01371 0.03474 -2.33792 D25 -2.62687 -0.00001 -0.01902 -0.01269 -0.03209 -2.65896 D26 1.75961 0.00009 -0.02565 -0.00925 -0.03508 1.72453 D27 0.98013 0.00000 0.00335 -0.00072 0.00232 0.98245 D28 -0.91658 0.00010 -0.00329 0.00272 -0.00067 -0.91725 D29 -0.55345 -0.00014 0.01946 0.00453 0.02438 -0.52907 D30 -2.45015 -0.00004 0.01283 0.00797 0.02139 -2.42876 D31 2.38371 -0.00006 -0.02008 -0.01287 -0.03293 2.35078 D32 0.48700 0.00003 -0.02671 -0.00943 -0.03592 0.45108 D33 -2.04863 0.00001 0.02356 0.00917 0.03304 -2.01560 D34 2.04307 0.00013 -0.00062 0.00086 0.00017 2.04325 D35 1.12044 -0.00015 0.01394 0.00387 0.01777 1.13822 D36 -1.07103 -0.00003 -0.01023 -0.00444 -0.01509 -1.08613 D37 2.59780 -0.00010 -0.00383 -0.00368 -0.00737 2.59043 D38 0.40633 0.00002 -0.02800 -0.01199 -0.04024 0.36609 D39 -0.34947 -0.00021 0.03308 0.01200 0.04495 -0.30452 D40 -2.54095 -0.00009 0.00891 0.00370 0.01209 -2.52886 D41 -2.38207 -0.00034 -0.06385 -0.04095 -0.10479 -2.48687 D42 -0.23364 -0.00010 -0.06563 -0.04129 -0.10692 -0.34056 D43 1.83908 -0.00014 -0.06577 -0.04125 -0.10703 1.73205 D44 1.30505 -0.00004 0.00992 0.00111 0.01103 1.31608 D45 -1.33430 -0.00011 -0.00999 -0.00291 -0.01251 -1.34681 D46 -0.43997 0.00017 0.04955 0.02132 0.07136 -0.36861 D47 -3.07932 0.00011 0.02964 0.01730 0.04782 -3.03150 D48 3.03884 0.00001 -0.02805 -0.01665 -0.04570 2.99314 D49 0.39949 -0.00006 -0.04796 -0.02067 -0.06925 0.33024 D50 1.34521 0.00009 0.01049 0.00349 0.01372 1.35894 D51 -1.29040 0.00001 -0.01045 -0.00231 -0.01275 -1.30315 D52 3.08539 -0.00009 -0.02880 -0.01613 -0.04572 3.03966 D53 0.44977 -0.00016 -0.04974 -0.02192 -0.07220 0.37758 D54 -0.39008 0.00008 0.04839 0.02143 0.07024 -0.31984 D55 -3.02569 0.00000 0.02745 0.01563 0.04377 -2.98193 D56 1.40969 0.00002 0.01372 0.00509 0.01854 1.42824 D57 -1.35709 -0.00003 -0.01034 -0.00588 -0.01611 -1.37320 D58 -0.32707 0.00006 0.05262 0.02371 0.07695 -0.25012 D59 -3.09385 0.00001 0.02856 0.01274 0.04230 -3.05155 D60 -3.13036 -0.00010 -0.02547 -0.01431 -0.04054 3.11228 D61 0.38604 -0.00015 -0.04953 -0.02528 -0.07519 0.31085 D62 1.51215 0.00007 -0.00071 -0.00923 -0.00994 1.50221 D63 -1.64024 0.00017 -0.00404 -0.00517 -0.00922 -1.64946 D64 -0.62440 -0.00003 0.00284 -0.00764 -0.00480 -0.62920 D65 2.50639 0.00007 -0.00049 -0.00358 -0.00407 2.50232 D66 -2.75087 0.00009 0.00233 -0.00909 -0.00675 -2.75762 D67 0.37992 0.00018 -0.00100 -0.00503 -0.00603 0.37390 D68 -1.13336 -0.00009 -0.02543 -0.01020 -0.03533 -1.16870 D69 0.11880 -0.00007 -0.02375 -0.00935 -0.03286 0.08593 D70 1.56688 -0.00004 -0.00802 -0.00673 -0.01447 1.55241 D71 2.81904 -0.00002 -0.00634 -0.00589 -0.01201 2.80704 D72 1.12055 0.00005 0.02221 0.00867 0.03061 1.15116 D73 -0.13490 -0.00001 0.02047 0.00821 0.02840 -0.10650 D74 -1.58068 -0.00001 0.00442 0.00483 0.00899 -1.57169 D75 -2.83613 -0.00007 0.00267 0.00437 0.00679 -2.82935 D76 -3.11923 0.00001 -0.00067 0.00253 0.00186 -3.11737 D77 0.03263 -0.00008 0.00253 -0.00132 0.00121 0.03383 D78 -1.13869 -0.00010 -0.02588 -0.00943 -0.03506 -1.17376 D79 0.11475 -0.00002 -0.02274 -0.00899 -0.03152 0.08323 D80 1.56117 -0.00003 -0.00681 -0.00380 -0.01032 1.55085 D81 2.81462 0.00005 -0.00367 -0.00335 -0.00678 2.80784 D82 1.11955 0.00007 0.02515 0.01070 0.03553 1.15508 D83 -0.13387 0.00006 0.02417 0.01041 0.03433 -0.09954 D84 -1.57840 0.00004 0.00642 0.00539 0.01146 -1.56694 D85 -2.83182 0.00003 0.00544 0.00510 0.01026 -2.82156 D86 -1.22276 0.00006 -0.02835 -0.01242 -0.04051 -1.26326 D87 0.01821 0.00001 -0.02814 -0.01350 -0.04144 -0.02323 D88 1.59015 0.00013 -0.00695 -0.00272 -0.00953 1.58062 D89 2.83111 0.00008 -0.00673 -0.00380 -0.01046 2.82065 D90 1.15348 0.00011 0.02657 0.01556 0.04176 1.19524 D91 -0.10368 0.00017 0.02413 0.01498 0.03880 -0.06488 D92 -1.65568 0.00007 0.00518 0.00580 0.01073 -1.64494 D93 -2.91283 0.00013 0.00274 0.00522 0.00777 -2.90507 D94 -1.76737 0.00011 -0.01147 -0.00536 -0.01673 -1.78410 D95 1.03870 0.00015 -0.00407 0.00444 0.00035 1.03905 D96 0.12376 0.00000 -0.00748 -0.00804 -0.01521 0.10855 D97 2.92983 0.00004 -0.00008 0.00176 0.00187 2.93170 D98 1.76896 0.00002 0.00951 0.00569 0.01492 1.78388 D99 -0.98170 -0.00003 0.00648 -0.00159 0.00469 -0.97701 D100 -0.14149 0.00000 0.00473 0.00672 0.01121 -0.13028 D101 -2.89214 -0.00005 0.00169 -0.00057 0.00097 -2.89117 D102 -1.78457 0.00003 -0.00880 -0.00570 -0.01423 -1.79879 D103 0.96673 -0.00003 -0.01088 -0.00100 -0.01170 0.95503 D104 0.15830 -0.00010 -0.00011 -0.00627 -0.00612 0.15219 D105 2.90960 -0.00017 -0.00219 -0.00157 -0.00358 2.90601 D106 1.72075 0.00004 0.00768 0.00704 0.01468 1.73543 D107 -1.06707 0.00014 0.00947 -0.00081 0.00874 -1.05832 D108 -0.17314 0.00014 -0.00033 0.00823 0.00764 -0.16550 D109 -2.96095 0.00023 0.00147 0.00037 0.00171 -2.95924 D110 -1.84223 0.00006 -0.01253 -0.00310 -0.01574 -1.85797 D111 0.72604 -0.00004 -0.02752 -0.01324 -0.04091 0.68513 D112 0.30669 0.00016 0.01620 0.01064 0.02732 0.33401 D113 2.87496 0.00006 0.00121 0.00050 0.00216 2.87712 D114 1.77613 0.00001 0.00867 0.00531 0.01429 1.79043 D115 -0.77536 -0.00001 0.02346 0.01066 0.03423 -0.74113 D116 -0.35604 -0.00009 -0.01811 -0.00844 -0.02689 -0.38293 D117 -2.90753 -0.00011 -0.00331 -0.00310 -0.00695 -2.91448 D118 -0.52678 0.00002 -0.00082 -0.00323 -0.00440 -0.53118 D119 2.29486 0.00001 0.00189 0.00157 0.00307 2.29793 D120 -2.36985 0.00000 0.00024 -0.00467 -0.00462 -2.37447 D121 0.45179 -0.00001 0.00295 0.00014 0.00285 0.45464 D122 0.29101 -0.00001 -0.00303 -0.00413 -0.00711 0.28390 D123 1.74684 -0.00006 0.00062 -0.00241 -0.00168 1.74516 D124 0.55355 -0.00002 0.00472 0.00519 0.01024 0.56379 D125 -2.32047 -0.00005 -0.00250 -0.00261 -0.00461 -2.32508 D126 2.39848 -0.00007 0.00329 0.00633 0.00983 2.40831 D127 -0.47554 -0.00010 -0.00394 -0.00148 -0.00502 -0.48056 D128 -0.28282 0.00011 0.00398 0.00274 0.00663 -0.27619 D129 -1.73640 0.00004 -0.00157 -0.00022 -0.00194 -1.73833 D130 -1.19262 -0.00007 -0.00280 -0.00679 -0.00960 -1.20222 D131 1.68612 -0.00004 0.00273 0.00149 0.00412 1.69024 D132 1.15376 0.00012 0.00181 0.00720 0.00897 1.16273 D133 -1.68292 0.00005 -0.00109 0.00030 -0.00073 -1.68366 D134 -0.51066 -0.00007 0.00084 -0.00595 -0.00547 -0.51613 D135 2.34456 -0.00015 -0.00042 0.00010 -0.00082 2.34374 D136 -2.36647 -0.00011 0.00333 -0.00657 -0.00346 -2.36993 D137 0.48875 -0.00018 0.00207 -0.00052 0.00118 0.48994 D138 0.25248 0.00011 -0.00357 -0.00148 -0.00494 0.24754 D139 1.70193 0.00010 0.00233 0.00073 0.00319 1.70513 D140 0.53297 0.00002 0.00012 0.00305 0.00352 0.53648 D141 -2.29153 0.00011 0.00165 0.00028 0.00237 -2.28916 D142 2.37077 -0.00003 -0.00211 0.00381 0.00189 2.37266 D143 -0.45372 0.00007 -0.00058 0.00105 0.00074 -0.45298 D144 -0.28384 0.00002 0.00285 0.00364 0.00647 -0.27737 D145 -1.74639 -0.00001 -0.00254 0.00134 -0.00133 -1.74772 D146 -0.40214 0.00006 0.00940 0.00371 0.01266 -0.38947 D147 2.26044 0.00005 -0.00214 -0.00124 -0.00376 2.25667 D148 -2.24117 0.00007 0.01193 0.00373 0.01543 -2.22573 D149 0.42141 0.00006 0.00039 -0.00122 -0.00100 0.42041 D150 0.33967 -0.00010 -0.00034 -0.00021 -0.00049 0.33918 D151 1.79291 -0.00005 0.00470 0.00234 0.00699 1.79990 D152 0.46349 -0.00011 -0.00761 -0.00699 -0.01421 0.44928 D153 -2.25452 0.00014 0.00253 0.00265 0.00560 -2.24892 D154 2.28423 -0.00017 -0.01034 -0.00656 -0.01675 2.26748 D155 -0.43378 0.00008 -0.00020 0.00307 0.00306 -0.43072 D156 -0.25745 -0.00017 0.00305 -0.00134 0.00166 -0.25579 D157 -1.75888 0.00004 -0.00380 -0.00297 -0.00676 -1.76564 D158 -1.14956 -0.00006 0.00157 -0.00551 -0.00391 -1.15346 D159 1.68478 -0.00011 -0.00051 -0.00129 -0.00187 1.68290 D160 1.15071 0.00010 0.00015 0.00672 0.00682 1.15753 D161 -1.71728 0.00015 0.00171 0.00008 0.00187 -1.71541 D162 -0.97158 0.00007 0.01207 0.00555 0.01749 -0.95409 D163 1.65702 0.00011 -0.00371 -0.00303 -0.00670 1.65032 D164 0.99306 -0.00002 -0.01404 -0.00471 -0.01874 0.97432 D165 -1.64314 0.00002 0.00037 0.00061 0.00082 -1.64231 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.339060 0.001800 NO RMS Displacement 0.045235 0.001200 NO Predicted change in Energy=-8.738735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.398400 0.536967 0.682740 2 16 0 1.009626 -0.411672 -1.887778 3 52 0 0.735538 -0.069433 5.454577 4 6 0 -0.519223 0.525022 -2.555095 5 48 0 3.550651 -0.165674 6.015086 6 6 0 -1.380322 -0.372727 -3.407885 7 48 0 -0.665140 2.412422 5.776595 8 8 0 -2.287822 -1.095973 -2.644328 9 48 0 -0.760824 -2.497018 5.113278 10 8 0 -1.328157 -0.476892 -4.640915 11 52 0 4.296583 0.361539 1.147022 12 52 0 -0.137830 3.053794 0.905720 13 1 0 -1.088933 0.932908 -1.719542 14 52 0 -0.209937 -2.089167 0.630835 15 1 0 -0.118321 1.331712 -3.172549 16 52 0 5.235286 2.156430 6.030559 17 1 0 -2.824165 -1.690889 -3.215970 18 52 0 5.169418 -2.482116 5.501042 19 48 0 4.680799 -2.078872 2.600942 20 48 0 4.789593 2.396579 3.106525 21 52 0 -3.421175 2.768788 5.034985 22 52 0 0.621004 4.977223 5.751119 23 52 0 0.474230 -5.074975 4.705372 24 52 0 -3.533138 -2.599269 4.339633 25 48 0 1.301237 4.539992 2.896630 26 48 0 -2.613810 2.429174 2.207824 27 48 0 -2.858310 -1.596755 1.621528 28 48 0 1.200905 -4.207586 1.986628 29 48 0 3.426650 4.355473 5.628714 30 48 0 3.301247 -4.496167 4.681172 31 52 0 4.111017 5.195965 2.849407 32 52 0 3.995443 -4.783032 1.791598 33 48 0 -4.312974 0.165581 4.220310 34 52 0 -4.662546 0.589647 1.266219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.767422 0.000000 3 Te 4.855671 7.355435 0.000000 4 C 3.763109 1.913135 8.129123 0.000000 5 Cd 5.793083 8.304973 2.871983 9.512567 0.000000 6 C 5.028126 2.832684 9.116583 1.508209 10.637187 7 Cd 5.807141 8.338043 2.867961 8.544040 4.947358 8 O 5.227246 3.451637 8.705559 2.400735 10.485164 9 Cd 5.787657 7.516511 2.872064 8.245910 4.983696 10 O 6.066574 3.612374 10.312314 2.451296 11.723906 11 Te 2.940374 4.540039 5.605516 6.076544 4.953021 12 Te 2.957049 4.596710 5.586539 4.303184 7.076404 13 H 3.480596 2.498029 7.470031 1.090454 9.086093 14 Te 3.079939 3.262627 5.314296 4.132770 6.843391 15 H 4.218449 2.441780 8.781776 1.092118 10.005806 16 Te 6.778166 9.335492 5.053113 10.463715 2.868868 17 H 6.163873 4.254227 9.512045 3.264931 11.321526 18 Te 6.822864 8.728417 5.048018 10.310424 2.872377 19 Cd 4.614787 6.033711 5.267462 7.772079 4.073566 20 Cd 4.564328 6.864218 5.294329 7.983746 4.069379 21 Te 6.866685 8.813170 5.050725 8.430013 7.627452 22 Te 6.782970 9.356494 5.056658 9.492914 5.924686 23 Te 6.966316 8.093372 5.068042 9.222868 5.939777 24 Te 6.894121 8.012673 5.085742 8.147524 7.675258 25 Cd 4.575474 6.891631 5.301877 7.011089 6.076835 26 Cd 4.690859 6.162277 5.291746 5.540622 7.696041 27 Cd 4.853212 5.355425 5.471812 5.236167 7.901020 28 Cd 4.924420 5.427390 5.419184 6.781125 6.171453 29 Cd 6.569432 9.223086 5.181910 9.859868 4.539320 30 Cd 6.703784 8.067572 5.174649 9.600619 4.538138 31 Te 5.810250 7.969011 6.775336 8.512665 6.251617 32 Te 6.023005 6.446836 6.801647 8.212878 6.273411 33 Cd 6.728456 8.122317 5.202512 7.773536 8.072642 34 Te 6.089194 6.566878 6.864113 5.636821 9.517292 6 7 8 9 10 6 C 0.000000 7 Cd 9.624095 0.000000 8 O 1.389122 9.265736 0.000000 9 Cd 8.803784 4.954972 8.029639 0.000000 10 O 1.238521 10.831077 2.300126 9.977327 0.000000 11 Te 7.315297 7.089272 7.736476 7.034195 8.114239 12 Te 5.647302 4.941137 5.869060 6.993081 6.681900 13 H 2.154087 7.652491 2.531585 7.652416 3.252566 14 Te 4.541721 6.852033 4.003839 4.534547 5.625051 15 H 2.133810 9.030732 3.298395 9.150241 2.625044 16 Te 11.800302 5.911435 11.934360 7.645215 12.802091 17 H 1.964450 10.117547 0.984055 8.618793 2.396309 18 Te 11.256891 7.620663 11.130088 5.942924 12.210598 19 Cd 8.703685 7.670434 8.777279 6.008156 9.545595 20 Cd 9.390125 6.073190 9.765246 7.666907 10.281368 21 Te 9.236679 2.876232 8.671373 5.900195 10.418167 22 Te 10.794194 2.869324 10.762366 7.627619 11.897100 23 Te 9.559050 7.648974 8.802243 2.887492 10.570906 24 Te 8.343629 5.950405 7.251649 2.880054 9.487711 25 Cd 8.430449 4.085020 8.680303 7.660622 9.428543 26 Cd 6.395962 4.066167 6.006356 6.011871 7.550057 27 Cd 5.383092 6.176413 4.332870 4.171600 6.543214 28 Cd 7.104199 7.853056 6.580205 4.068214 8.014895 29 Cd 11.274882 4.532114 11.437511 8.047187 12.305495 30 Cd 10.215316 8.041193 9.821504 4.547936 11.157386 31 Te 10.015929 6.255255 10.522107 9.383066 10.856834 32 Te 8.682411 9.453877 8.529434 6.235502 9.394721 33 Cd 8.190212 4.558181 7.267463 4.528201 9.372471 34 Te 5.791926 6.296447 4.875757 6.288943 6.866578 11 12 13 14 15 11 Te 0.000000 12 Te 5.193312 0.000000 13 H 6.127596 3.506387 0.000000 14 Te 5.155689 5.150807 3.928084 0.000000 15 H 6.252304 4.426988 1.792306 5.116301 0.000000 16 Te 5.286940 7.479280 10.077540 8.765419 10.678880 17 H 8.599605 6.834964 3.483481 4.668053 4.057043 18 Te 5.273111 8.940367 10.147225 7.267103 10.850652 19 Cd 2.866550 7.241355 7.811991 5.272640 8.246019 20 Cd 2.867770 5.436449 7.745342 7.158649 8.040419 21 Te 8.970780 5.283220 7.377902 7.301254 8.963127 22 Te 7.484126 5.268140 8.665515 8.765937 9.667895 23 Te 7.538430 8.993824 8.934073 5.097547 10.171450 24 Te 8.959000 7.434850 7.427248 5.005902 9.140376 25 Cd 5.430718 2.871136 6.327164 7.166814 7.010216 26 Cd 7.290676 2.866374 4.470824 5.355456 6.031609 27 Cd 7.433207 5.435163 4.548916 2.870161 6.250331 28 Cd 5.582568 7.462453 6.738228 2.883807 7.683832 29 Cd 6.065794 6.058594 9.279078 8.929554 9.958522 30 Cd 6.089188 9.114998 9.471941 5.875992 10.360432 31 Te 5.128765 5.139992 8.129479 8.755904 8.311660 32 Te 5.193531 8.904188 8.417300 5.127328 8.885713 33 Cd 9.143740 6.063012 6.801843 5.899418 8.579589 34 Te 8.962826 5.164788 4.669402 5.235025 6.395570 16 17 18 19 20 16 Te 0.000000 17 H 12.855151 0.000000 18 Te 4.669136 11.853679 0.000000 19 Cd 5.477911 9.503235 2.968490 0.000000 20 Cd 2.967539 10.707504 5.447902 4.505231 0.000000 21 Te 8.735014 9.398052 10.079062 9.750198 8.442406 22 Te 5.415401 11.693656 8.740272 8.728919 5.570524 23 Te 8.758824 9.223834 5.422250 5.576781 8.775123 24 Te 10.117370 7.642966 8.780494 8.412053 9.785035 25 Cd 5.565934 9.654361 8.429459 7.437622 4.099622 26 Cd 8.734758 6.814449 9.774696 8.584191 7.457822 27 Cd 9.951495 4.838534 8.959850 7.617734 8.754562 28 Cd 8.551626 7.042867 5.574715 4.125345 7.599200 29 Cd 2.875489 12.404015 7.057348 7.220878 3.472221 30 Cd 7.058215 10.380516 2.866819 3.474743 7.225277 31 Te 4.541200 11.502795 8.191722 7.301345 2.891910 32 Te 8.225699 9.008004 4.520222 2.904692 7.342106 33 Cd 9.920170 7.807771 9.928058 9.409989 9.437934 34 Te 11.095983 5.354485 11.137188 9.808190 9.797687 21 22 23 24 25 21 Te 0.000000 22 Te 4.661464 0.000000 23 Te 8.763986 10.107514 0.000000 24 Te 5.414063 8.755137 4.724604 0.000000 25 Cd 5.478221 2.966816 9.818507 8.741995 0.000000 26 Cd 2.959732 5.432450 8.490347 5.538503 4.500844 27 Cd 5.570140 8.507428 5.719610 2.974647 7.522458 28 Cd 8.906508 9.943259 2.944825 5.525801 8.795356 29 Cd 7.054274 2.876318 9.924852 9.923145 3.466368 30 Cd 9.904327 9.903212 2.885763 7.100964 9.425327 31 Te 8.209864 4.544004 11.052739 11.019054 2.885722 32 Te 11.070490 11.060164 4.579765 8.242623 9.767221 33 Cd 2.869788 7.059704 7.114495 2.875201 7.239266 34 Te 4.526947 8.202503 8.384640 4.570625 7.336905 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.075737 0.000000 28 Cd 7.658170 4.840141 0.000000 29 Cd 7.204183 9.538725 9.567900 0.000000 30 Cd 9.437462 7.463790 3.428598 8.903094 0.000000 31 Te 7.300004 9.809192 9.881291 2.983176 9.896894 32 Te 9.791393 7.560107 2.859828 9.927701 2.985605 33 Cd 3.472911 3.460570 7.383549 8.912944 8.939835 34 Te 2.909949 2.856897 7.610025 9.932165 10.047358 31 32 33 34 31 Te 0.000000 32 Te 10.035572 0.000000 33 Cd 9.906956 9.970818 0.000000 34 Te 10.034942 10.203062 3.004777 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.091682 -0.040668 2.704167 2 16 0 -1.319151 0.979810 4.964823 3 52 0 0.314154 -0.037134 -2.134513 4 6 0 -2.691330 -0.275051 5.414865 5 48 0 3.070725 0.767129 -2.081902 6 6 0 -3.926844 0.425465 5.922287 7 48 0 -0.319909 -2.822602 -2.388145 8 8 0 -4.765703 0.810740 4.884241 9 48 0 -1.762161 1.916938 -2.479871 10 8 0 -4.206682 0.642692 7.109064 11 52 0 2.699978 0.870011 2.856153 12 52 0 -0.868866 -2.887935 2.521968 13 1 0 -2.921480 -0.889882 4.544174 14 52 0 -2.249927 2.049464 2.026417 15 1 0 -2.271714 -0.889171 6.214553 16 52 0 5.217964 -1.007718 -1.396566 17 1 0 -5.553877 1.284743 5.234195 18 52 0 3.902247 3.468778 -1.571789 19 48 0 2.827386 3.193025 1.181494 20 48 0 4.137989 -1.113433 1.365456 21 52 0 -3.002617 -3.845322 -2.215429 22 52 0 1.502063 -4.934270 -1.714128 23 52 0 -1.327955 4.757145 -2.192993 24 52 0 -4.579119 1.332478 -2.346208 25 48 0 1.331781 -4.092458 1.125652 26 48 0 -3.023217 -3.065177 0.639560 27 48 0 -4.372166 0.780215 0.569388 28 48 0 -1.105232 4.348542 0.714829 29 48 0 3.954334 -3.571243 -1.080307 30 48 0 1.459346 4.965972 -1.475378 31 52 0 4.115928 -3.960377 1.872962 32 52 0 1.329951 5.670233 1.423089 33 48 0 -4.670650 -1.520168 -1.998625 34 52 0 -5.623270 -1.773892 0.839829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0113513 0.0111482 0.0081044 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3259.3972673530 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12131 LenP2D= 29825. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.129904146 A.U. after 14 cycles Convg = 0.7172D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12131 LenP2D= 29825. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000575036 0.000959312 0.001272711 2 16 -0.000921885 -0.000143310 -0.001383689 3 52 -0.000292548 -0.000245952 0.000880948 4 6 0.000544735 -0.000504507 0.000985882 5 48 0.000088509 -0.000016925 -0.000250549 6 6 0.000615880 0.000443147 -0.001850764 7 48 -0.000028940 0.000123786 -0.000360692 8 8 0.000101930 0.000277002 0.001367427 9 48 0.000136586 -0.000132822 -0.000311998 10 8 -0.000035356 -0.000321715 0.000161340 11 52 -0.000151041 -0.000128571 -0.000404550 12 52 0.000124680 -0.000104345 -0.000524567 13 1 -0.000101658 0.000063977 0.000056297 14 52 0.000121805 0.000193062 -0.000130730 15 1 -0.000230898 0.000308137 -0.000124964 16 52 0.000187411 -0.000015899 -0.000127151 17 1 -0.000255531 -0.000301583 -0.000345464 18 52 0.000165158 0.000169311 -0.000039370 19 48 0.000078410 0.000017714 0.000122847 20 48 0.000041964 0.000086478 0.000329501 21 52 0.000029875 0.000197887 -0.000044454 22 52 -0.000083519 0.000167953 -0.000104039 23 52 -0.000338533 -0.000020049 -0.000096654 24 52 -0.000242032 -0.000138082 -0.000287122 25 48 0.000039514 0.000089702 0.000303564 26 48 -0.000461141 -0.000290232 0.000134232 27 48 -0.000446120 -0.000578231 0.000832612 28 48 -0.000172014 -0.000139539 -0.000022821 29 48 0.000160676 0.000169200 -0.000147217 30 48 0.000091221 -0.000157156 0.000598066 31 52 -0.000134922 -0.000191441 0.000123065 32 52 0.000220450 -0.000117018 -0.000519115 33 48 -0.000062476 0.000141663 -0.000323185 34 52 0.000634774 0.000139046 0.000230604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850764 RMS 0.000435640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001493394 RMS 0.000206898 Search for a local minimum. Step number 37 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 36 37 DE= -1.69D-04 DEPred=-8.74D-05 R= 1.93D+00 SS= 1.41D+00 RLast= 4.85D-01 DXNew= 5.0454D+00 1.4542D+00 Trust test= 1.93D+00 RLast= 4.85D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00026 0.00220 0.00259 0.00587 0.00742 Eigenvalues --- 0.00980 0.01158 0.01281 0.01381 0.01421 Eigenvalues --- 0.01465 0.01538 0.01747 0.02136 0.02297 Eigenvalues --- 0.02308 0.02428 0.02560 0.02583 0.03074 Eigenvalues --- 0.03308 0.03532 0.03628 0.04101 0.04845 Eigenvalues --- 0.04963 0.05460 0.05691 0.05798 0.05933 Eigenvalues --- 0.06079 0.06283 0.06503 0.06548 0.06570 Eigenvalues --- 0.06622 0.06684 0.06833 0.06963 0.07024 Eigenvalues --- 0.07108 0.07257 0.07266 0.07349 0.07520 Eigenvalues --- 0.07560 0.07576 0.07612 0.07684 0.07801 Eigenvalues --- 0.07819 0.07908 0.08007 0.08109 0.08208 Eigenvalues --- 0.08344 0.08419 0.08437 0.08588 0.08764 Eigenvalues --- 0.09304 0.09496 0.09847 0.09959 0.10034 Eigenvalues --- 0.10289 0.10736 0.11144 0.11883 0.12202 Eigenvalues --- 0.12311 0.12532 0.13061 0.13621 0.13782 Eigenvalues --- 0.14356 0.15201 0.15768 0.15915 0.16115 Eigenvalues --- 0.16504 0.17244 0.17546 0.18532 0.19976 Eigenvalues --- 0.21016 0.23256 0.25885 0.29017 0.29974 Eigenvalues --- 0.36053 0.37302 0.38511 0.44134 0.56281 Eigenvalues --- 0.87880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-3.54812789D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51669 0.29058 -1.16414 0.80294 -0.44607 Iteration 1 RMS(Cart)= 0.05437210 RMS(Int)= 0.02447261 Iteration 2 RMS(Cart)= 0.02051114 RMS(Int)= 0.00843672 Iteration 3 RMS(Cart)= 0.01069582 RMS(Int)= 0.00211346 Iteration 4 RMS(Cart)= 0.00003556 RMS(Int)= 0.00211334 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00211334 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.22967 0.00116 -0.05573 -0.01634 -0.07207 5.15760 R2 9.17589 0.00025 0.38648 0.30092 0.68569 9.86158 R3 5.55650 -0.00013 -0.00141 -0.00943 -0.01050 5.54600 R4 5.58801 -0.00032 0.00356 -0.00309 0.00111 5.58913 R5 5.82024 0.00032 0.01981 0.01880 0.03979 5.86003 R6 3.61530 -0.00063 0.00592 0.00123 0.00715 3.62246 R7 5.42726 0.00022 -0.00932 -0.00241 -0.00756 5.41970 R8 5.41966 0.00024 -0.01016 -0.00168 -0.00809 5.41157 R9 5.42741 0.00026 -0.00898 -0.00121 -0.00714 5.42027 R10 2.85010 0.00008 -0.00113 0.00180 0.00067 2.85077 R11 2.06066 0.00012 0.00027 0.00019 0.00046 2.06112 R12 2.06380 0.00021 -0.00111 0.00108 -0.00002 2.06378 R13 5.42138 0.00015 -0.00180 -0.00113 -0.00252 5.41885 R14 5.42801 0.00005 -0.00073 -0.00141 -0.00146 5.42655 R15 2.62506 0.00067 -0.00278 0.00100 -0.00178 2.62328 R16 2.34047 -0.00013 0.00124 0.00087 0.00212 2.34258 R17 5.43529 0.00006 0.00214 0.00039 0.00268 5.43797 R18 5.42224 0.00017 -0.00080 0.00008 -0.00020 5.42204 R19 1.85959 0.00052 -0.00067 0.00158 0.00091 1.86050 R20 5.45657 0.00001 0.00280 0.00052 0.00285 5.45941 R21 5.44251 0.00022 0.00144 0.00313 0.00435 5.44687 R22 5.41699 0.00014 0.00026 0.00420 0.00459 5.42158 R23 5.41930 0.00012 -0.00009 0.00268 0.00255 5.42185 R24 5.42566 0.00009 -0.00323 -0.00131 -0.00503 5.42063 R25 5.41666 0.00014 -0.00233 0.00299 0.00083 5.41750 R26 5.42382 0.00016 -0.00673 0.00114 -0.00514 5.41868 R27 5.44961 0.00008 -0.00308 -0.00410 -0.00661 5.44299 R28 5.60784 -0.00028 0.00098 -0.00533 -0.00415 5.60369 R29 5.43389 0.00020 -0.00229 0.00208 -0.00248 5.43141 R30 5.60963 0.00024 -0.00110 -0.00555 -0.00605 5.60358 R31 5.41750 0.00015 -0.00370 0.00050 -0.00547 5.41203 R32 5.48907 0.00014 0.00230 0.00239 0.00462 5.49369 R33 5.46492 -0.00006 0.00120 0.00179 0.00279 5.46771 R34 5.59308 -0.00024 -0.00197 -0.00833 -0.00988 5.58320 R35 5.42311 0.00026 -0.00328 0.00183 -0.00380 5.41932 R36 5.60647 -0.00026 0.00248 -0.00282 -0.00032 5.60615 R37 5.43545 0.00024 -0.00303 0.00232 -0.00298 5.43247 R38 5.56491 0.00030 0.00059 0.00123 0.00233 5.56725 R39 5.45330 0.00025 -0.00477 -0.00145 -0.00862 5.44469 R40 5.62127 -0.00066 0.00689 -0.00626 0.00092 5.62219 R41 5.43334 0.00033 -0.00640 -0.00008 -0.00884 5.42450 R42 5.45322 -0.00012 -0.00183 -0.00245 -0.00451 5.44871 R43 5.49901 -0.00047 0.00601 -0.00034 0.00559 5.50460 R44 5.39875 -0.00016 -0.00192 -0.00021 -0.00193 5.39682 R45 5.40429 0.00021 -0.00541 -0.00316 -0.00834 5.39595 A1 2.58835 0.00001 -0.03227 -0.02565 -0.05610 2.53226 A2 1.83867 -0.00007 0.03793 0.03068 0.06931 1.90797 A3 1.86379 -0.00018 0.02022 0.00358 0.01862 1.88241 A4 1.17960 0.00014 -0.00100 -0.00243 -0.00134 1.17826 A5 1.54272 0.00009 -0.01780 -0.00865 -0.02729 1.51544 A6 1.53205 0.00011 -0.01865 -0.01051 -0.03051 1.50154 A7 1.40888 -0.00013 -0.03175 -0.02362 -0.05451 1.35437 A8 2.15428 0.00016 0.00423 0.00549 0.00408 2.15836 A9 2.05612 -0.00013 -0.00848 -0.01096 -0.02370 2.03242 A10 2.04396 -0.00001 -0.00491 -0.00523 -0.01547 2.02849 A11 1.84255 0.00027 -0.00629 0.00147 -0.00482 1.83773 A12 1.63301 -0.00013 -0.04002 -0.03463 -0.07324 1.55977 A13 1.63979 -0.00015 -0.04093 -0.03619 -0.07510 1.56469 A14 1.63073 0.00007 -0.03836 -0.03075 -0.06845 1.56228 A15 2.07808 -0.00006 0.01520 0.00700 0.00645 2.08453 A16 2.10082 0.00006 0.01601 0.00750 0.00799 2.10881 A17 2.08327 0.00004 0.01360 0.00775 0.00619 2.08946 A18 1.94126 -0.00076 0.00140 -0.00279 -0.00140 1.93986 A19 1.91068 0.00027 -0.00368 0.00041 -0.00327 1.90741 A20 1.83953 0.00044 0.00139 0.00083 0.00221 1.84174 A21 1.93651 0.00009 -0.00021 0.00055 0.00034 1.93685 A22 1.90665 0.00009 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1.83383 A60 1.27607 0.00004 0.00148 -0.00004 0.00119 1.27725 A61 1.55038 -0.00002 0.00981 0.00581 0.01606 1.56644 A62 1.81768 0.00002 0.00044 0.00179 0.00161 1.81929 A63 1.26982 -0.00002 -0.00060 -0.00084 -0.00200 1.26783 A64 1.54379 0.00003 0.00802 0.00667 0.01443 1.55822 A65 1.81433 -0.00006 -0.00027 0.00037 -0.00093 1.81339 A66 1.25712 0.00003 -0.00272 -0.00161 -0.00443 1.25269 A67 1.58591 -0.00025 0.01280 0.00441 0.01697 1.60288 A68 1.81119 -0.00013 0.00000 0.00028 -0.00065 1.81055 A69 1.26561 -0.00006 0.00044 0.00073 0.00111 1.26671 A70 2.25046 0.00009 0.00068 0.00385 0.00423 2.25470 A71 2.20725 -0.00004 -0.00084 -0.00597 -0.00665 2.20060 A72 1.77776 -0.00006 0.00120 0.00277 0.00396 1.78172 A73 2.27123 0.00007 0.00204 0.00288 0.00496 2.27619 A74 2.21294 0.00001 0.00034 -0.00140 -0.00094 2.21200 A75 1.76152 -0.00009 -0.00081 0.00075 -0.00050 1.76103 A76 2.05659 0.00039 -0.01442 -0.00051 -0.01385 2.04274 A77 2.30650 -0.00046 0.00460 -0.01076 -0.00732 2.29918 A78 1.80112 0.00002 0.00103 0.00097 0.00116 1.80228 A79 2.12904 -0.00011 -0.00714 -0.00569 -0.01195 2.11709 A80 2.20658 -0.00025 -0.00406 -0.00420 -0.00901 2.19758 A81 1.81813 0.00034 0.00180 0.00194 0.00278 1.82091 A82 2.45418 -0.00008 0.00421 -0.00080 -0.00045 2.45374 A83 2.46052 0.00023 0.00465 0.00147 0.00243 2.46295 A84 1.57777 0.00010 -0.00083 0.00066 -0.00220 1.57557 A85 1.59503 0.00001 0.00008 -0.00165 -0.00309 1.59194 A86 2.45945 0.00006 0.00521 0.00145 0.00301 2.46246 A87 1.56971 0.00031 0.00136 0.00665 0.00622 1.57594 D1 1.70248 -0.00006 -0.02951 -0.04785 -0.07547 1.62701 D2 -2.61033 0.00001 -0.02587 -0.03407 -0.06371 -2.67404 D3 -0.29240 0.00004 0.00952 -0.00456 0.00756 -0.28484 D4 1.67953 0.00011 -0.00305 -0.01178 -0.01554 1.66398 D5 2.07770 0.00015 0.02333 0.03211 0.05377 2.13147 D6 -2.12007 0.00007 0.02323 0.03120 0.05300 -2.06706 D7 -0.02966 0.00010 0.02180 0.03158 0.05215 0.02249 D8 0.03065 0.00013 0.00306 0.00499 0.00697 0.03762 D9 2.11607 0.00004 0.00296 0.00408 0.00620 2.12227 D10 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0.00003 -0.01266 0.01330 0.00064 -0.62855 D65 2.50232 0.00015 -0.01477 0.01687 0.00210 2.50443 D66 -2.75762 0.00006 -0.01394 0.01256 -0.00139 -2.75901 D67 0.37390 0.00019 -0.01606 0.01613 0.00007 0.37397 D68 -1.16870 -0.00007 -0.03948 -0.03339 -0.07222 -1.24092 D69 0.08593 -0.00010 -0.03663 -0.03139 -0.06746 0.01847 D70 1.55241 0.00003 -0.01690 -0.01356 -0.02938 1.52303 D71 2.80704 -0.00001 -0.01405 -0.01157 -0.02462 2.78242 D72 1.15116 0.00008 0.03482 0.02955 0.06371 1.21488 D73 -0.10650 -0.00005 0.03226 0.02657 0.05815 -0.04834 D74 -1.57169 -0.00001 0.01160 0.00899 0.01957 -1.55212 D75 -2.82935 -0.00014 0.00904 0.00602 0.01401 -2.81534 D76 -3.11737 0.00007 0.00087 0.00194 0.00281 -3.11455 D77 0.03383 -0.00006 0.00291 -0.00147 0.00145 0.03528 D78 -1.17376 -0.00009 -0.04003 -0.03322 -0.07247 -1.24622 D79 0.08323 -0.00006 -0.03583 -0.03173 -0.06695 0.01628 D80 1.55085 0.00000 -0.01461 -0.00767 -0.02111 1.52974 D81 2.80784 0.00003 -0.01040 -0.00617 -0.01560 2.79224 D82 1.15508 0.00008 0.03902 0.03595 0.07391 1.22900 D83 -0.09954 0.00011 0.03700 0.03542 0.07180 -0.02775 D84 -1.56694 0.00003 0.01417 0.01106 0.02369 -1.54325 D85 -2.82156 0.00006 0.01215 0.01053 0.02158 -2.79999 D86 -1.26326 0.00002 -0.04781 -0.03824 -0.08521 -1.34848 D87 -0.02323 0.00007 -0.04841 -0.03813 -0.08582 -0.10905 D88 1.58062 0.00012 -0.01546 -0.00733 -0.02211 1.55851 D89 2.82065 0.00018 -0.01606 -0.00722 -0.02271 2.79794 D90 1.19524 0.00009 0.04123 0.04242 0.08287 1.27811 D91 -0.06488 0.00020 0.03747 0.04057 0.07747 0.01259 D92 -1.64494 0.00000 0.00922 0.01141 0.01981 -1.62514 D93 -2.90507 0.00012 0.00547 0.00956 0.01440 -2.89067 D94 -1.78410 0.00014 -0.02403 -0.01388 -0.03750 -1.82159 D95 1.03905 0.00015 -0.00653 0.00441 -0.00213 1.03692 D96 0.10855 0.00004 -0.01665 -0.01508 -0.03040 0.07815 D97 2.93170 0.00005 0.00085 0.00321 0.00497 2.93666 D98 1.78388 0.00004 0.02046 0.01427 0.03353 1.81741 D99 -0.97701 0.00005 0.01085 0.00278 0.01269 -0.96432 D100 -0.13028 -0.00001 0.01203 0.01189 0.02301 -0.10728 D101 -2.89117 0.00000 0.00242 0.00040 0.00216 -2.88901 D102 -1.79879 0.00001 -0.02027 -0.01271 -0.03195 -1.83075 D103 0.95503 -0.00005 -0.01619 -0.00967 -0.02514 0.92989 D104 0.15219 -0.00010 -0.00580 -0.00742 -0.01211 0.14008 D105 2.90601 -0.00016 -0.00172 -0.00438 -0.00530 2.90072 D106 1.73543 0.00004 0.01724 0.01571 0.03298 1.76841 D107 -1.05832 0.00009 0.01075 0.00549 0.01675 -1.04157 D108 -0.16550 0.00015 0.00538 0.01141 0.01563 -0.14987 D109 -2.95924 0.00020 -0.00112 0.00120 -0.00061 -2.95985 D110 -1.85797 0.00003 -0.02739 -0.01170 -0.03979 -1.89777 D111 0.68513 -0.00003 -0.04914 -0.03471 -0.08406 0.60108 D112 0.33401 0.00018 0.02272 0.02725 0.05098 0.38499 D113 2.87712 0.00012 0.00097 0.00424 0.00671 2.88383 D114 1.79043 0.00002 0.01879 0.01301 0.03291 1.82334 D115 -0.74113 -0.00005 0.03966 0.02961 0.06973 -0.67139 D116 -0.38293 -0.00015 -0.02773 -0.02497 -0.05380 -0.43673 D117 -2.91448 -0.00023 -0.00686 -0.00837 -0.01698 -2.93147 D118 -0.53118 -0.00004 -0.00466 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-0.00015 -0.00105 -0.00837 -0.01027 -2.38020 D137 0.48994 -0.00019 0.00426 -0.00056 0.00254 0.49247 D138 0.24754 0.00013 -0.01101 -0.00296 -0.01373 0.23381 D139 1.70513 0.00009 -0.00045 0.00289 0.00285 1.70797 D140 0.53648 0.00001 0.00445 0.00296 0.00882 0.54530 D141 -2.28916 0.00006 0.00147 0.00215 0.00521 -2.28396 D142 2.37266 0.00004 0.00172 0.00303 0.00547 2.37813 D143 -0.45298 0.00010 -0.00126 0.00223 0.00186 -0.45112 D144 -0.27737 -0.00004 0.00938 0.00522 0.01466 -0.26272 D145 -1.74772 0.00000 -0.00095 -0.00025 -0.00166 -1.74939 D146 -0.38947 0.00013 0.01469 0.01190 0.02483 -0.36465 D147 2.25667 0.00004 -0.00322 -0.00288 -0.00772 2.24895 D148 -2.22573 0.00020 0.01739 0.01361 0.03030 -2.19544 D149 0.42041 0.00012 -0.00052 -0.00116 -0.00225 0.41816 D150 0.33918 -0.00029 -0.00028 -0.00615 -0.00650 0.33268 D151 1.79990 -0.00022 0.00777 0.00053 0.00829 1.80820 D152 0.44928 -0.00010 -0.00924 -0.01549 -0.02289 0.42638 D153 -2.24892 0.00014 0.00441 0.00527 0.01121 -2.23771 D154 2.26748 -0.00016 -0.01346 -0.01666 -0.02903 2.23845 D155 -0.43072 0.00008 0.00019 0.00409 0.00507 -0.42565 D156 -0.25579 -0.00019 0.01045 -0.00102 0.00929 -0.24650 D157 -1.76564 0.00005 -0.00352 -0.00589 -0.00955 -1.77519 D158 -1.15346 0.00009 -0.00334 -0.00530 -0.00832 -1.16178 D159 1.68290 0.00007 -0.00008 -0.00216 -0.00226 1.68064 D160 1.15753 0.00009 0.00422 0.00978 0.01361 1.17114 D161 -1.71541 0.00011 -0.00128 0.00139 0.00015 -1.71526 D162 -0.95409 0.00011 0.01953 0.01468 0.03385 -0.92024 D163 1.65032 0.00018 -0.00401 -0.00572 -0.00954 1.64078 D164 0.97432 0.00020 -0.01899 -0.01535 -0.03415 0.94017 D165 -1.64231 0.00022 0.00103 0.00074 0.00126 -1.64105 Item Value Threshold Converged? Maximum Force 0.001493 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.440723 0.001800 NO RMS Displacement 0.052010 0.001200 NO Predicted change in Energy=-7.013121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.472141 0.588348 0.571885 2 16 0 0.969983 -0.405930 -1.919752 3 52 0 0.703740 -0.097190 5.687798 4 6 0 -0.607778 0.503343 -2.518486 5 48 0 3.544858 -0.171186 6.072357 6 6 0 -1.440517 -0.382438 -3.411630 7 48 0 -0.666730 2.414727 5.800713 8 8 0 -2.304126 -1.190419 -2.684726 9 48 0 -0.765670 -2.494391 5.120955 10 8 0 -1.397797 -0.410753 -4.650211 11 52 0 4.343626 0.377991 1.140631 12 52 0 -0.082002 3.085582 0.881863 13 1 0 -1.182342 0.835731 -1.653029 14 52 0 -0.149240 -2.053740 0.653582 15 1 0 -0.250745 1.361588 -3.091752 16 52 0 5.230447 2.148595 6.060172 17 1 0 -2.819015 -1.776467 -3.285347 18 52 0 5.159921 -2.476356 5.503244 19 48 0 4.677532 -2.065561 2.606439 20 48 0 4.805023 2.388040 3.135289 21 52 0 -3.401441 2.779955 4.982886 22 52 0 0.625740 4.975871 5.750984 23 52 0 0.472688 -5.069118 4.692517 24 52 0 -3.522100 -2.583882 4.283055 25 48 0 1.334618 4.548343 2.902178 26 48 0 -2.561660 2.445008 2.170116 27 48 0 -2.828098 -1.591106 1.565669 28 48 0 1.222413 -4.214684 1.974590 29 48 0 3.429879 4.350887 5.649374 30 48 0 3.294252 -4.486124 4.677309 31 52 0 4.144808 5.193143 2.876039 32 52 0 4.016031 -4.779592 1.801515 33 48 0 -4.286210 0.180187 4.156720 34 52 0 -4.607227 0.612597 1.199053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.729287 0.000000 3 Te 5.218521 7.618465 0.000000 4 C 3.726081 1.916921 8.332095 0.000000 5 Cd 5.926908 8.399934 2.867981 9.565665 0.000000 6 C 5.029353 2.834918 9.353009 1.508565 10.716557 7 Cd 5.937261 8.380961 2.863681 8.536154 4.949567 8 O 5.294310 3.452593 8.963345 2.402928 10.579979 9 Cd 5.933390 7.546238 2.868284 8.208069 4.988297 10 O 6.041939 3.614113 10.554108 2.450296 11.809347 11 Te 2.934817 4.621899 5.843911 6.158023 5.026086 12 Te 2.957638 4.598519 5.817597 4.301950 7.120525 13 H 3.472422 2.499073 7.636450 1.090698 9.112732 14 Te 3.100997 3.254225 5.467997 4.100114 6.823012 15 H 4.121707 2.447015 8.950954 1.092105 10.036777 16 Te 6.832315 9.399805 5.066882 10.506431 2.867532 17 H 6.235752 4.254377 9.785044 3.267289 11.429892 18 Te 6.878258 8.771722 5.054903 10.319550 2.871606 19 Cd 4.632189 6.081669 5.400026 7.797347 4.109037 20 Cd 4.573624 6.933055 5.432513 8.050818 4.094389 21 Te 6.929059 8.769584 5.062348 8.322145 7.625434 22 Te 6.840308 9.376698 5.074054 9.482047 5.925937 23 Te 7.070038 8.106462 5.075829 9.177052 5.944067 24 Te 6.984144 7.962229 5.100457 8.017804 7.678841 25 Cd 4.596818 6.923062 5.453317 7.036940 6.099931 26 Cd 4.719436 6.109612 5.431362 5.437895 7.704643 27 Cd 4.922366 5.289444 5.630063 5.098712 7.933535 28 Cd 5.009896 5.453093 5.568724 6.767356 6.207682 29 Cd 6.615915 9.272004 5.217155 9.890410 4.543268 30 Cd 6.776789 8.097618 5.195631 9.586453 4.541768 31 Te 5.801414 8.026751 6.909020 8.583833 6.273150 32 Te 6.066148 6.500396 6.928156 8.243265 6.300753 33 Cd 6.795310 8.055719 5.226924 7.628477 8.069620 34 Te 6.111681 6.470673 6.989921 5.461467 9.529948 6 7 8 9 10 6 C 0.000000 7 Cd 9.658682 0.000000 8 O 1.388180 9.363803 0.000000 9 Cd 8.815938 4.956945 8.062000 0.000000 10 O 1.239641 10.850788 2.300532 10.010835 0.000000 11 Te 7.399841 7.139211 7.828530 7.085088 8.192674 12 Te 5.683908 4.998703 5.995213 7.040838 6.675291 13 H 2.154824 7.636580 2.535366 7.559774 3.253190 14 Te 4.581112 6.835785 4.066098 4.531179 5.691091 15 H 2.135300 8.964267 3.300725 9.087479 2.624064 16 Te 11.858453 5.908878 12.016324 7.641523 12.852866 17 H 1.964566 10.234985 0.984534 8.683176 2.397476 18 Te 11.288279 7.613215 11.153856 5.937938 12.262261 19 Cd 8.745317 7.670561 8.803741 6.011251 9.607652 20 Cd 9.462794 6.086484 9.859917 7.669005 10.340321 21 Te 9.182257 2.877650 8.704036 5.897887 10.343682 22 Te 10.813621 2.869218 10.852118 7.624814 11.886769 23 Te 9.555235 7.650772 8.785142 2.888998 10.605925 24 Te 8.269674 5.953361 7.209380 2.882358 9.436016 25 Cd 8.478098 4.118157 8.797008 7.676867 9.439137 26 Cd 6.356673 4.095474 6.070596 6.027495 7.485105 27 Cd 5.306577 6.217219 4.301273 4.208276 6.486614 28 Cd 7.126617 7.883981 6.579657 4.100182 8.076100 29 Cd 11.323733 4.533633 11.534389 8.046099 12.331307 30 Cd 10.231774 8.035743 9.818506 4.543874 11.208327 31 Te 10.090477 6.278870 10.642402 9.394180 10.898098 32 Te 8.734172 9.469956 8.541248 6.253438 9.487943 33 Cd 8.105210 4.560320 7.253454 4.525187 9.287313 34 Te 5.681245 6.320638 4.861983 6.308110 6.749932 11 12 13 14 15 11 Te 0.000000 12 Te 5.194631 0.000000 13 H 6.208896 3.563461 0.000000 14 Te 5.131899 5.144829 3.838853 0.000000 15 H 6.323668 4.334772 1.792854 5.069743 0.000000 16 Te 5.303147 7.477630 10.116370 8.708150 10.696755 17 H 8.691053 6.963935 3.488085 4.766522 4.059665 18 Te 5.276934 8.931409 10.119608 7.203126 10.857214 19 Cd 2.868978 7.222299 7.803761 5.206873 8.276633 20 Cd 2.869119 5.426556 7.822161 7.101621 8.086436 21 Te 8.973205 5.284928 7.262215 7.258394 8.782848 22 Te 7.497902 5.270904 8.673484 8.717771 9.592979 23 Te 7.567765 9.018199 8.824529 5.078612 10.122855 24 Te 8.973136 7.452865 7.239151 4.983002 8.980884 25 Cd 5.435901 2.868476 6.392847 7.130605 6.971082 26 Cd 7.281165 2.866816 4.371353 5.325258 5.848195 27 Cd 7.449271 5.466265 4.354086 2.867440 6.087095 28 Cd 5.615169 7.495961 6.667020 2.880308 7.676772 29 Cd 6.078454 6.055037 9.324913 8.876220 9.944355 30 Cd 6.104826 9.117852 9.403999 5.827908 10.349930 31 Te 5.122192 5.126838 8.238812 8.711801 8.343633 32 Te 5.210062 8.916311 8.395761 5.108572 8.936640 33 Cd 9.143850 6.069710 6.619435 5.863184 8.379799 34 Te 8.954118 5.166616 4.462510 5.223077 6.160433 16 17 18 19 20 16 Te 0.000000 17 H 12.943673 0.000000 18 Te 4.658895 11.890862 0.000000 19 Cd 5.476595 9.539126 2.965288 0.000000 20 Cd 2.965343 10.802483 5.421763 4.486703 0.000000 21 Te 8.721734 9.458534 10.059646 9.715776 8.421001 22 Te 5.412247 11.794731 8.726732 8.711311 5.568226 23 Te 8.752264 9.237054 5.417551 5.572593 8.763750 24 Te 10.107500 7.643753 8.768005 8.385324 9.766184 25 Cd 5.559605 9.774526 8.410998 7.416621 4.094504 26 Cd 8.714202 6.902837 9.744351 8.540580 7.429860 27 Cd 9.956208 4.854565 8.949671 7.592285 8.749964 28 Cd 8.558483 7.067176 5.565712 4.117743 7.601203 29 Cd 2.874176 12.506894 7.044547 7.210194 3.473386 30 Cd 7.048451 10.397988 2.863924 3.472908 7.205164 31 Te 4.537245 11.620368 8.170304 7.283217 2.893388 32 Te 8.222574 9.033979 4.507347 2.907138 7.333240 33 Cd 9.902753 7.833615 9.904531 9.369921 9.411082 34 Te 11.080144 5.386573 11.111475 9.765245 9.771984 21 22 23 24 25 21 Te 0.000000 22 Te 4.650829 0.000000 23 Te 8.757918 10.101762 0.000000 24 Te 5.410643 8.746957 4.722541 0.000000 25 Cd 5.466881 2.966645 9.820581 8.738602 0.000000 26 Cd 2.954505 5.421015 8.487159 5.538654 4.487863 27 Cd 5.577837 8.518865 5.724416 2.975135 7.537062 28 Cd 8.908133 9.954068 2.946060 5.522583 8.812698 29 Cd 7.041233 2.874739 9.919529 9.914024 3.460664 30 Cd 9.885422 9.889545 2.881204 7.087779 9.413440 31 Te 8.198057 4.549324 11.049799 11.011052 2.883334 32 Te 11.058334 11.057189 4.582248 8.234233 9.767897 33 Cd 2.867780 7.047519 7.105589 2.870523 7.228304 34 Te 4.524241 8.194034 8.384016 4.572313 7.327773 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.089812 0.000000 28 Cd 7.662175 4.843244 0.000000 29 Cd 7.185830 9.547053 9.578410 0.000000 30 Cd 9.413730 7.452959 3.416267 8.891348 0.000000 31 Te 7.281983 9.816543 9.892431 2.985282 9.882116 32 Te 9.777358 7.554083 2.855412 9.925484 2.979476 33 Cd 3.471323 3.460797 7.377093 8.897236 8.916775 34 Te 2.912909 2.855874 7.608469 9.918430 10.026395 31 32 33 34 31 Te 0.000000 32 Te 10.031282 0.000000 33 Cd 9.892014 9.953572 0.000000 34 Te 10.019570 10.188191 3.006297 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.089551 -0.070382 2.827603 2 16 0 -1.486595 0.891388 4.965890 3 52 0 0.350857 -0.014247 -2.371998 4 6 0 -2.844293 -0.416682 5.312588 5 48 0 3.053441 0.906695 -2.101410 6 6 0 -4.096486 0.228585 5.852414 7 48 0 -0.177948 -2.828090 -2.429611 8 8 0 -4.930159 0.677539 4.837292 9 48 0 -1.828529 1.845249 -2.512007 10 8 0 -4.390044 0.355016 7.050141 11 52 0 2.651041 0.976439 2.908057 12 52 0 -0.740311 -2.940773 2.536080 13 1 0 -3.054033 -0.969794 4.396238 14 52 0 -2.307907 1.929229 1.992960 15 1 0 -2.423757 -1.080501 6.070998 16 52 0 5.258645 -0.772210 -1.365817 17 1 0 -5.727886 1.116275 5.212057 18 52 0 3.746457 3.631795 -1.518587 19 48 0 2.656566 3.295159 1.218518 20 48 0 4.165769 -0.926760 1.386453 21 52 0 -2.814090 -3.962194 -2.216457 22 52 0 1.722430 -4.854747 -1.712925 23 52 0 -1.522136 4.699867 -2.190153 24 52 0 -4.617893 1.137154 -2.350643 25 48 0 1.508918 -4.031586 1.129222 26 48 0 -2.871273 -3.188929 0.634488 27 48 0 -4.411135 0.599341 0.568164 28 48 0 -1.302998 4.310525 0.721833 29 48 0 4.108314 -3.388688 -1.063041 30 48 0 1.242295 5.019467 -1.443754 31 52 0 4.277367 -3.773361 1.892522 32 52 0 1.071321 5.721334 1.446822 33 48 0 -4.578857 -1.711885 -2.002287 34 52 0 -5.529685 -2.014934 0.833539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112998 0.0111005 0.0081154 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3254.0664001216 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12125 LenP2D= 29790. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.130218558 A.U. after 14 cycles Convg = 0.9782D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12125 LenP2D= 29790. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000289709 0.001562249 0.002791717 2 16 -0.001638222 -0.000556892 -0.002873442 3 52 -0.000478588 -0.000332739 0.001690797 4 6 0.001118052 -0.000372969 0.001374817 5 48 -0.000110322 -0.000012901 -0.000604413 6 6 0.001401541 0.000768535 -0.003353718 7 48 0.000055925 0.000035835 -0.000759822 8 8 -0.000164655 -0.000137416 0.001534530 9 48 0.000113707 -0.000074632 -0.000707411 10 8 -0.000252327 -0.000394355 0.001525040 11 52 0.000034780 -0.000340186 -0.000352232 12 52 0.000018363 -0.000106239 -0.000669841 13 1 -0.000134855 -0.000092098 -0.000094475 14 52 0.000096761 0.000270896 -0.000020685 15 1 -0.000480110 0.000096797 -0.000140541 16 52 0.000319644 -0.000083781 -0.000223340 17 1 -0.000019715 0.000053689 -0.000173550 18 52 0.000338504 0.000337335 0.000062371 19 48 0.000165238 0.000003017 -0.000079602 20 48 0.000071951 0.000379196 0.000237452 21 52 0.000047586 0.000315622 0.000089791 22 52 0.000019169 0.000279506 -0.000229792 23 52 -0.000577414 -0.000061598 -0.000354349 24 52 -0.000124421 -0.000446549 -0.000357293 25 48 -0.000107183 0.000077830 0.000347450 26 48 -0.000412497 -0.000433777 -0.000083842 27 48 -0.000560351 -0.000456773 0.001023529 28 48 -0.000465499 -0.000339551 0.000154558 29 48 0.000258173 0.000313732 -0.000135462 30 48 0.000321724 -0.000358856 0.001187652 31 52 -0.000048520 -0.000228349 0.000340221 32 52 0.000484641 -0.000147332 -0.001044017 33 48 -0.000258275 0.000315798 -0.000278451 34 52 0.000677486 0.000166959 0.000176353 ------------------------------------------------------------------- Cartesian Forces: Max 0.003353718 RMS 0.000751454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002278117 RMS 0.000341362 Search for a local minimum. Step number 38 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 37 38 DE= -3.14D-04 DEPred=-7.01D-05 R= 4.48D+00 SS= 1.41D+00 RLast= 9.71D-01 DXNew= 5.0454D+00 2.9129D+00 Trust test= 4.48D+00 RLast= 9.71D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00004 0.00214 0.00263 0.00610 0.00822 Eigenvalues --- 0.01057 0.01133 0.01281 0.01363 0.01400 Eigenvalues --- 0.01477 0.01594 0.01814 0.02058 0.02219 Eigenvalues --- 0.02303 0.02398 0.02549 0.02569 0.03177 Eigenvalues --- 0.03421 0.03618 0.03766 0.04108 0.04893 Eigenvalues --- 0.04989 0.05638 0.05741 0.05815 0.05994 Eigenvalues --- 0.06116 0.06295 0.06515 0.06543 0.06579 Eigenvalues --- 0.06617 0.06693 0.06836 0.06944 0.07017 Eigenvalues --- 0.07097 0.07240 0.07269 0.07351 0.07524 Eigenvalues --- 0.07555 0.07586 0.07650 0.07679 0.07764 Eigenvalues --- 0.07813 0.07913 0.08018 0.08109 0.08245 Eigenvalues --- 0.08344 0.08391 0.08475 0.08597 0.08773 Eigenvalues --- 0.09325 0.09491 0.09984 0.10015 0.10179 Eigenvalues --- 0.10283 0.10756 0.11098 0.11921 0.12238 Eigenvalues --- 0.12351 0.13046 0.13561 0.14025 0.14254 Eigenvalues --- 0.14360 0.15820 0.15877 0.16016 0.16248 Eigenvalues --- 0.16582 0.17391 0.17546 0.19223 0.20018 Eigenvalues --- 0.21433 0.23297 0.26221 0.29095 0.30252 Eigenvalues --- 0.37215 0.38163 0.42364 0.44081 0.56550 Eigenvalues --- 0.94241 Eigenvalue 1 is 3.94D-05 Eigenvector: R2 D58 D61 D53 D46 1 0.69577 0.17307 -0.16893 -0.16337 0.15983 D54 D49 D47 D42 D43 1 0.15941 -0.15662 0.10653 -0.10469 -0.10387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-7.54564316D-05. DidBck=F Rises=F RFO-DIIS coefs: -1.41724 5.06716 -2.40852 0.64674 -0.88813 Iteration 1 RMS(Cart)= 0.02633409 RMS(Int)= 0.00777581 Iteration 2 RMS(Cart)= 0.00927516 RMS(Int)= 0.00323414 Iteration 3 RMS(Cart)= 0.00003050 RMS(Int)= 0.00323408 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00323408 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.15760 0.00228 0.01248 -0.06055 -0.04807 5.10953 R2 9.86158 0.00015 -0.45644 0.79816 0.33849 10.20007 R3 5.54600 0.00004 0.01391 -0.02161 -0.00683 5.53917 R4 5.58913 -0.00036 0.00620 -0.00555 0.00213 5.59126 R5 5.86003 0.00043 -0.02829 0.04753 0.02136 5.88139 R6 3.62246 -0.00147 0.00249 0.00317 0.00565 3.62811 R7 5.41970 0.00027 -0.00681 -0.00374 -0.00441 5.41529 R8 5.41157 0.00025 -0.00773 -0.00276 -0.00523 5.40635 R9 5.42027 0.00037 -0.00750 -0.00322 -0.00642 5.41385 R10 2.85077 -0.00042 -0.00249 0.00284 0.00035 2.85112 R11 2.06112 -0.00003 0.00044 -0.00023 0.00021 2.06133 R12 2.06378 -0.00001 -0.00207 0.00235 0.00028 2.06405 R13 5.41885 0.00029 -0.00420 0.00025 -0.00347 5.41538 R14 5.42655 0.00016 -0.00346 0.00012 -0.00223 5.42432 R15 2.62328 0.00087 -0.00427 0.00207 -0.00220 2.62108 R16 2.34258 -0.00152 0.00043 0.00185 0.00228 2.34486 R17 5.43797 0.00009 -0.00262 0.00341 0.00079 5.43876 R18 5.42204 0.00035 -0.00595 0.00301 -0.00226 5.41978 R19 1.86050 0.00008 -0.00241 0.00314 0.00073 1.86123 R20 5.45941 0.00015 -0.00382 0.00303 -0.00163 5.45778 R21 5.44687 0.00021 -0.00632 0.00813 0.00137 5.44824 R22 5.42158 0.00009 -0.00710 0.00956 0.00279 5.42437 R23 5.42185 0.00018 -0.00580 0.00704 0.00133 5.42318 R24 5.42063 0.00011 -0.00061 -0.00236 -0.00366 5.41698 R25 5.41750 0.00006 -0.00501 0.00579 0.00130 5.41880 R26 5.41868 0.00023 -0.00562 0.00237 -0.00255 5.41613 R27 5.44299 0.00018 0.00019 -0.00535 -0.00408 5.43891 R28 5.60369 -0.00039 0.00710 -0.00948 -0.00197 5.60172 R29 5.43141 0.00027 -0.00130 0.00288 -0.00184 5.42957 R30 5.60358 0.00056 0.00246 -0.00876 -0.00516 5.59842 R31 5.41203 0.00026 0.00094 -0.00147 -0.00395 5.40809 R32 5.49369 0.00022 -0.00387 0.00694 0.00297 5.49667 R33 5.46771 -0.00015 -0.00124 0.00387 0.00225 5.46996 R34 5.58320 -0.00012 0.00828 -0.01668 -0.00757 5.57564 R35 5.41932 0.00037 -0.00053 0.00072 -0.00336 5.41596 R36 5.60615 -0.00045 0.00450 -0.00379 0.00083 5.60698 R37 5.43247 0.00031 -0.00204 0.00300 -0.00247 5.43000 R38 5.56725 0.00034 -0.00213 0.00474 0.00367 5.57092 R39 5.44469 0.00056 0.00019 -0.00464 -0.00809 5.43660 R40 5.62219 -0.00078 0.00959 -0.00883 0.00114 5.62333 R41 5.42450 0.00063 -0.00043 -0.00428 -0.00824 5.41626 R42 5.44871 0.00000 0.00326 -0.00671 -0.00386 5.44486 R43 5.50460 -0.00058 0.00480 0.00036 0.00504 5.50964 R44 5.39682 -0.00019 0.00343 -0.00328 0.00040 5.39722 R45 5.39595 0.00052 0.00096 -0.00726 -0.00598 5.38996 A1 2.53226 0.00005 0.03438 -0.06463 -0.02722 2.50503 A2 1.90797 -0.00022 -0.04507 0.08401 0.04092 1.94889 A3 1.88241 -0.00023 0.00581 0.01097 0.00713 1.88954 A4 1.17826 0.00020 -0.00144 -0.00084 0.00154 1.17979 A5 1.51544 0.00018 0.01448 -0.03014 -0.01709 1.49835 A6 1.50154 0.00019 0.01784 -0.03515 -0.01960 1.48194 A7 1.35437 -0.00016 0.03300 -0.06218 -0.02769 1.32667 A8 2.15836 0.00023 0.00248 0.00488 -0.00212 2.15624 A9 2.03242 -0.00011 0.02387 -0.03095 -0.01373 2.01869 A10 2.02849 -0.00002 0.01972 -0.02125 -0.01043 2.01806 A11 1.83773 -0.00024 0.00027 -0.00207 -0.00180 1.83594 A12 1.55977 -0.00024 0.05167 -0.08070 -0.02680 1.53297 A13 1.56469 -0.00025 0.05275 -0.08360 -0.02750 1.53719 A14 1.56228 0.00004 0.04796 -0.07562 -0.02661 1.53568 A15 2.08453 -0.00015 0.02498 -0.00368 -0.00189 2.08264 A16 2.10881 0.00003 0.02289 -0.00107 -0.00112 2.10769 A17 2.08946 0.00011 0.02128 -0.00236 -0.00316 2.08631 A18 1.93986 -0.00141 0.00617 -0.00464 0.00153 1.94139 A19 1.90741 0.00051 -0.00358 0.00150 -0.00208 1.90533 A20 1.84174 0.00083 -0.00245 0.00085 -0.00161 1.84013 A21 1.93685 0.00001 0.00133 0.00020 0.00152 1.93837 A22 1.90829 0.00016 -0.00259 0.00337 0.00077 1.90906 A23 1.92756 -0.00007 0.00099 -0.00128 -0.00030 1.92726 A24 2.16623 0.00012 -0.01500 0.01640 0.00458 2.17081 A25 2.15471 0.00017 -0.01016 0.00945 0.00184 2.15655 A26 1.89437 -0.00022 0.01490 -0.01173 -0.00464 1.88974 A27 1.95536 -0.00201 0.01142 -0.00828 0.00314 1.95850 A28 2.19682 0.00153 -0.00890 0.00509 -0.00382 2.19300 A29 2.13097 0.00049 -0.00256 0.00326 0.00070 2.13167 A30 2.15906 -0.00007 -0.01019 0.01173 0.00383 2.16289 A31 2.17332 0.00012 -0.01528 0.01845 0.00590 2.17921 A32 1.88585 0.00002 0.01292 -0.01190 -0.00650 1.87936 A33 1.93090 -0.00028 -0.00082 0.00174 0.00092 1.93182 A34 2.15863 -0.00003 -0.00751 0.00865 0.00260 2.16123 A35 2.18134 0.00004 -0.01067 0.01378 0.00559 2.18693 A36 1.91680 0.00003 0.01067 -0.00717 -0.00456 1.91224 A37 1.84828 0.00010 -0.00712 0.01245 0.00525 1.85352 A38 1.81508 -0.00020 -0.00401 0.00637 0.00515 1.82023 A39 1.79546 0.00015 0.01278 -0.02293 -0.01292 1.78255 A40 1.81818 -0.00013 -0.00837 0.01390 0.00837 1.82655 A41 1.88908 -0.00009 -0.00734 0.01668 0.00948 1.89856 A42 1.79734 0.00000 0.00866 -0.01430 -0.00862 1.78872 A43 1.93841 0.00019 -0.02112 0.03887 0.01511 1.95352 A44 1.98483 0.00016 -0.02700 0.04903 0.02038 2.00521 A45 2.00431 -0.00015 0.01064 -0.00635 -0.00349 2.00082 A46 1.55598 0.00007 -0.00885 0.01628 0.00766 1.56363 A47 1.82578 0.00009 -0.00156 0.00581 0.00309 1.82887 A48 1.27372 -0.00007 0.00124 -0.00134 -0.00044 1.27328 A49 1.56170 0.00004 -0.01246 0.02253 0.01071 1.57241 A50 1.82771 -0.00026 -0.00231 0.00605 0.00329 1.83101 A51 1.27606 0.00017 -0.00162 -0.00010 -0.00194 1.27411 A52 2.26015 -0.00024 -0.00167 0.00901 0.00632 2.26647 A53 2.24874 -0.00041 -0.00309 0.00524 0.00228 2.25102 A54 1.74992 0.00062 0.00130 -0.00489 -0.00415 1.74577 A55 2.28132 -0.00011 -0.01014 0.02214 0.01192 2.29324 A56 2.18979 0.00020 0.00696 -0.01432 -0.00721 2.18258 A57 1.77154 -0.00011 0.00029 -0.00014 -0.00050 1.77104 A58 1.55685 -0.00002 -0.00818 0.01775 0.00933 1.56618 A59 1.83383 0.00004 0.00043 0.00288 0.00232 1.83615 A60 1.27725 0.00005 0.00345 -0.00390 -0.00083 1.27642 A61 1.56644 -0.00002 -0.00877 0.01801 0.00972 1.57616 A62 1.81929 0.00009 -0.00109 0.00377 0.00189 1.82118 A63 1.26783 -0.00001 0.00364 -0.00591 -0.00318 1.26465 A64 1.55822 0.00001 -0.00898 0.01780 0.00834 1.56656 A65 1.81339 -0.00010 0.00183 0.00014 0.00050 1.81390 A66 1.25269 0.00016 0.00105 -0.00591 -0.00492 1.24776 A67 1.60288 -0.00026 -0.00539 0.01713 0.01123 1.61411 A68 1.81055 -0.00012 0.00249 -0.00061 0.00066 1.81121 A69 1.26671 -0.00014 0.00196 -0.00162 0.00027 1.26698 A70 2.25470 0.00009 -0.00531 0.01055 0.00501 2.25971 A71 2.20060 0.00011 0.00785 -0.01427 -0.00638 2.19422 A72 1.78172 -0.00021 -0.00337 0.00710 0.00375 1.78547 A73 2.27619 -0.00002 -0.00328 0.00958 0.00669 2.28287 A74 2.21200 0.00009 0.00098 -0.00517 -0.00411 2.20790 A75 1.76103 -0.00008 -0.00119 0.00187 -0.00006 1.76096 A76 2.04274 0.00031 -0.00018 -0.00544 -0.00361 2.03913 A77 2.29918 -0.00047 0.01795 -0.02089 -0.00527 2.29391 A78 1.80228 0.00016 -0.00144 0.00214 -0.00062 1.80166 A79 2.11709 -0.00018 0.00757 -0.01022 -0.00112 2.11597 A80 2.19758 -0.00050 0.00995 -0.01514 -0.00643 2.19115 A81 1.82091 0.00065 -0.00330 0.00549 0.00058 1.82150 A82 2.45374 -0.00020 0.01009 -0.00866 -0.00436 2.44938 A83 2.46295 0.00034 0.00542 -0.00319 -0.00334 2.45961 A84 1.57557 0.00007 0.00309 -0.00428 -0.00432 1.57125 A85 1.59194 0.00007 0.00517 -0.00707 -0.00417 1.58777 A86 2.46246 0.00004 0.00512 -0.00265 -0.00289 2.45958 A87 1.57594 0.00027 -0.00441 0.00887 0.00178 1.57772 D1 1.62701 0.00004 0.04570 -0.09271 -0.04324 1.58376 D2 -2.67404 0.00007 0.04470 -0.07445 -0.03618 -2.71022 D3 -0.28484 -0.00001 -0.01248 0.01263 0.00440 -0.28044 D4 1.66398 0.00008 0.00690 -0.01433 -0.00902 1.65496 D5 2.13147 0.00007 -0.03638 0.07120 0.03142 2.16290 D6 -2.06706 -0.00008 -0.03524 0.06993 0.03159 -2.03547 D7 0.02249 0.00003 -0.03656 0.06958 0.03037 0.05287 D8 0.03762 0.00016 -0.00504 0.00921 0.00239 0.04001 D9 2.12227 0.00001 -0.00390 0.00794 0.00256 2.12483 D10 -2.07136 0.00013 -0.00522 0.00759 0.00134 -2.07002 D11 -2.12800 -0.00003 0.00167 -0.00337 -0.00041 -2.12841 D12 -0.04335 -0.00017 0.00282 -0.00464 -0.00024 -0.04359 D13 2.04621 -0.00006 0.00150 -0.00499 -0.00146 2.04474 D14 2.09649 0.00003 0.00164 -0.00341 -0.00143 2.09506 D15 -2.10204 -0.00012 0.00278 -0.00468 -0.00126 -2.10330 D16 -0.01249 -0.00001 0.00146 -0.00503 -0.00248 -0.01497 D17 -1.66673 -0.00007 -0.02403 0.04175 0.01769 -1.64905 D18 2.73075 -0.00019 -0.03367 0.06010 0.02805 2.75880 D19 0.92169 -0.00001 0.00561 -0.01154 -0.00504 0.91665 D20 -0.96401 -0.00013 -0.00402 0.00680 0.00533 -0.95868 D21 2.37201 0.00032 0.03841 -0.07514 -0.04005 2.33196 D22 0.48631 0.00019 0.02877 -0.05680 -0.02969 0.45662 D23 -0.37802 0.00005 -0.03272 0.06894 0.03248 -0.34554 D24 -2.26372 -0.00007 -0.04235 0.08728 0.04284 -2.22087 D25 -2.72665 0.00012 0.04833 -0.08464 -0.03810 -2.76475 D26 1.65247 0.00021 0.04634 -0.08105 -0.03579 1.61668 D27 0.98616 0.00005 -0.00017 0.00047 -0.00125 0.98491 D28 -0.91791 0.00015 -0.00217 0.00406 0.00107 -0.91684 D29 -0.47156 -0.00026 -0.03126 0.06150 0.03246 -0.43911 D30 -2.37562 -0.00017 -0.03325 0.06509 0.03477 -2.34086 D31 2.27927 -0.00001 0.04217 -0.08429 -0.04073 2.23855 D32 0.37521 0.00008 0.04017 -0.08069 -0.03842 0.33679 D33 -1.94449 -0.00010 -0.05295 0.08475 0.03837 -1.90612 D34 2.04587 -0.00021 -0.00695 0.01365 0.00963 2.05550 D35 1.17544 -0.00012 -0.02035 0.03654 0.01644 1.19188 D36 -1.11739 -0.00023 0.02565 -0.03456 -0.01230 -1.12969 D37 2.57271 0.00003 0.00500 -0.02260 -0.01388 2.55883 D38 0.27988 -0.00007 0.05100 -0.09370 -0.04262 0.23726 D39 -0.20696 -0.00027 -0.05287 0.10432 0.05079 -0.15617 D40 -2.49979 -0.00038 -0.00687 0.03322 0.02205 -2.47774 D41 -2.57865 0.00040 -0.02205 -0.02545 -0.04751 -2.62616 D42 -0.43510 -0.00017 -0.01874 -0.02726 -0.04600 -0.48110 D43 1.63774 0.00046 -0.02075 -0.02754 -0.04829 1.58946 D44 1.33822 -0.00006 -0.01658 0.01851 0.00278 1.34100 D45 -1.37101 -0.00024 0.01781 -0.02180 -0.00163 -1.37263 D46 -0.21934 0.00036 -0.11202 0.16000 0.04941 -0.16993 D47 -2.92857 0.00017 -0.07763 0.11969 0.04501 -2.88356 D48 2.89252 -0.00015 0.07653 -0.11772 -0.04419 2.84833 D49 0.18329 -0.00034 0.11091 -0.15803 -0.04859 0.13470 D50 1.38709 0.00022 -0.02309 0.02847 0.00416 1.39125 D51 -1.32920 0.00003 0.02194 -0.02620 -0.00469 -1.33389 D52 2.94178 -0.00019 0.07177 -0.11133 -0.04206 2.89972 D53 0.22549 -0.00038 0.11680 -0.16601 -0.05091 0.17458 D54 -0.17041 0.00031 -0.11307 0.16325 0.05034 -0.12008 D55 -2.88671 0.00012 -0.06804 0.10858 0.04149 -2.84522 D56 1.46641 0.00007 -0.02620 0.03961 0.01162 1.47803 D57 -1.40501 -0.00016 0.02995 -0.03604 -0.00672 -1.41173 D58 -0.08646 0.00032 -0.12135 0.17873 0.05869 -0.02777 D59 -2.95788 0.00010 -0.06520 0.10308 0.04035 -2.91753 D60 3.02531 -0.00019 0.06651 -0.09980 -0.03507 2.99024 D61 0.15390 -0.00042 0.12266 -0.17545 -0.05342 0.10048 D62 1.49794 -0.00018 -0.06661 0.06622 -0.00040 1.49755 D63 -1.65226 -0.00013 -0.07304 0.07552 0.00248 -1.64979 D64 -0.62855 0.00014 -0.06723 0.06738 0.00015 -0.62841 D65 2.50443 0.00019 -0.07367 0.07668 0.00302 2.50745 D66 -2.75901 0.00011 -0.06759 0.06659 -0.00100 -2.76001 D67 0.37397 0.00017 -0.07402 0.07589 0.00187 0.37584 D68 -1.24092 -0.00011 0.05094 -0.07558 -0.02352 -1.26444 D69 0.01847 -0.00017 0.04987 -0.07302 -0.02214 -0.00367 D70 1.52303 0.00013 0.01664 -0.03690 -0.01865 1.50438 D71 2.78242 0.00006 0.01557 -0.03433 -0.01727 2.76515 D72 1.21488 0.00017 -0.04577 0.06569 0.01879 1.23366 D73 -0.04834 -0.00004 -0.04081 0.06007 0.01811 -0.03024 D74 -1.55212 -0.00004 -0.01071 0.02543 0.01323 -1.53889 D75 -2.81534 -0.00026 -0.00575 0.01982 0.01255 -2.80279 D76 -3.11455 -0.00002 -0.00632 0.01563 0.00929 -3.10526 D77 0.03528 -0.00008 -0.00017 0.00672 0.00656 0.04184 D78 -1.24622 -0.00017 0.05036 -0.07600 -0.02415 -1.27037 D79 0.01628 -0.00013 0.05159 -0.07526 -0.02256 -0.00628 D80 1.52974 0.00002 0.00724 -0.02345 -0.01436 1.51538 D81 2.79224 0.00006 0.00846 -0.02270 -0.01277 2.77947 D82 1.22900 0.00019 -0.05506 0.08070 0.02364 1.25263 D83 -0.02775 0.00021 -0.05665 0.08232 0.02448 -0.00326 D84 -1.54325 0.00005 -0.01260 0.02944 0.01431 -1.52893 D85 -2.79999 0.00007 -0.01419 0.03106 0.01516 -2.78483 D86 -1.34848 -0.00008 0.05935 -0.09300 -0.03207 -1.38055 D87 -0.10905 0.00010 0.05795 -0.09439 -0.03500 -0.14406 D88 1.55851 0.00012 0.00861 -0.02479 -0.01500 1.54352 D89 2.79794 0.00030 0.00720 -0.02618 -0.01793 2.78001 D90 1.27811 0.00010 -0.06424 0.09559 0.03008 1.30819 D91 0.01259 0.00030 -0.06502 0.09302 0.02707 0.03966 D92 -1.62514 -0.00009 -0.01274 0.02720 0.01322 -1.61192 D93 -2.89067 0.00011 -0.01352 0.02462 0.01021 -2.88046 D94 -1.82159 0.00025 0.01973 -0.04420 -0.02405 -1.84564 D95 1.03692 0.00019 -0.00631 0.00859 0.00218 1.03910 D96 0.07815 0.00012 0.01792 -0.04170 -0.02158 0.05657 D97 2.93666 0.00006 -0.00812 0.01108 0.00465 2.94131 D98 1.81741 0.00003 -0.01865 0.04095 0.02061 1.83802 D99 -0.96432 0.00011 -0.00459 0.00827 0.00226 -0.96207 D100 -0.10728 -0.00006 -0.01417 0.03334 0.01776 -0.08951 D101 -2.88901 0.00001 -0.00011 0.00066 -0.00059 -2.88960 D102 -1.83075 0.00007 0.01674 -0.03872 -0.02051 -1.85126 D103 0.92989 -0.00002 0.01272 -0.02400 -0.01023 0.91966 D104 0.14008 -0.00008 0.00868 -0.02087 -0.01042 0.12965 D105 2.90072 -0.00017 0.00466 -0.00615 -0.00015 2.90057 D106 1.76841 -0.00001 -0.02427 0.04355 0.01965 1.78806 D107 -1.04157 0.00001 -0.00696 0.01339 0.00751 -1.03407 D108 -0.14987 0.00017 -0.01565 0.02819 0.01066 -0.13921 D109 -2.95985 0.00019 0.00166 -0.00196 -0.00149 -2.96134 D110 -1.89777 -0.00005 0.02134 -0.04063 -0.02055 -1.91831 D111 0.60108 0.00004 0.04993 -0.08988 -0.04021 0.56087 D112 0.38499 0.00022 -0.04114 0.06030 0.02044 0.40542 D113 2.88383 0.00031 -0.01255 0.01105 0.00077 2.88461 D114 1.82334 0.00003 -0.02216 0.03794 0.01752 1.84086 D115 -0.67139 -0.00015 -0.04555 0.07548 0.03084 -0.64055 D116 -0.43673 -0.00026 0.03982 -0.05977 -0.02167 -0.45840 D117 -2.93147 -0.00043 0.01644 -0.02223 -0.00835 -2.93981 D118 -0.54363 -0.00010 0.01274 -0.02080 -0.01060 -0.55423 D119 2.30093 -0.00011 0.00260 0.00267 0.00290 2.30383 D120 -2.38611 -0.00018 0.01183 -0.02179 -0.01143 -2.39754 D121 0.45845 -0.00019 0.00169 0.00168 0.00206 0.46052 D122 0.26733 -0.00002 0.00720 -0.01428 -0.00686 0.26047 D123 1.74217 0.00001 -0.00154 0.00108 0.00030 1.74247 D124 0.58777 0.00001 -0.01974 0.03449 0.01689 0.60466 D125 -2.33089 0.00016 0.00052 -0.00780 -0.00411 -2.33500 D126 2.43022 -0.00029 -0.01817 0.03369 0.01713 2.44734 D127 -0.48845 -0.00014 0.00209 -0.00860 -0.00387 -0.49232 D128 -0.25697 0.00056 -0.02067 0.02599 0.00472 -0.25224 D129 -1.73806 0.00039 -0.00743 0.00356 -0.00525 -1.74331 D130 -1.22401 -0.00056 0.01845 -0.03526 -0.01673 -1.24074 D131 1.69675 -0.00067 -0.00177 0.00734 0.00476 1.70151 D132 1.18049 -0.00024 -0.01325 0.02967 0.01624 1.19674 D133 -1.68521 -0.00016 -0.00055 -0.00032 -0.00039 -1.68560 D134 -0.52990 -0.00015 0.01814 -0.02522 -0.00886 -0.53876 D135 2.34277 -0.00015 0.00453 -0.00225 0.00007 2.34283 D136 -2.38020 -0.00019 0.01577 -0.02298 -0.00841 -2.38860 D137 0.49247 -0.00019 0.00216 -0.00001 0.00052 0.49299 D138 0.23381 0.00005 -0.00020 -0.00524 -0.00492 0.22888 D139 1.70797 0.00003 -0.00814 0.01193 0.00421 1.71218 D140 0.54530 -0.00001 -0.00712 0.01417 0.00895 0.55425 D141 -2.28396 0.00002 -0.00590 0.00615 0.00236 -2.28159 D142 2.37813 0.00009 -0.00585 0.01281 0.00803 2.38617 D143 -0.45112 0.00012 -0.00463 0.00479 0.00145 -0.44967 D144 -0.26272 0.00000 -0.00420 0.01009 0.00584 -0.25687 D145 -1.74939 0.00005 0.00391 -0.00651 -0.00318 -1.75256 D146 -0.36465 0.00025 -0.01486 0.02638 0.00901 -0.35564 D147 2.24895 0.00007 0.00800 -0.00983 -0.00412 2.24484 D148 -2.19544 0.00037 -0.01993 0.03176 0.01088 -2.18455 D149 0.41816 0.00019 0.00293 -0.00445 -0.00224 0.41592 D150 0.33268 -0.00058 0.01355 -0.01046 0.00300 0.33568 D151 1.80820 -0.00049 0.00336 0.00723 0.01054 1.81874 D152 0.42638 -0.00008 0.01731 -0.02856 -0.00861 0.41778 D153 -2.23771 0.00009 -0.00994 0.01537 0.00736 -2.23035 D154 2.23845 -0.00012 0.02114 -0.03453 -0.01145 2.22700 D155 -0.42565 0.00005 -0.00610 0.00941 0.00451 -0.42113 D156 -0.24650 -0.00013 0.00590 -0.00236 0.00310 -0.24340 D157 -1.77519 0.00015 0.01190 -0.02063 -0.00887 -1.78406 D158 -1.16178 0.00023 0.00632 -0.01745 -0.01053 -1.17231 D159 1.68064 0.00020 0.00213 -0.00392 -0.00162 1.67902 D160 1.17114 0.00015 -0.01495 0.02569 0.01007 1.18121 D161 -1.71526 0.00017 -0.00125 0.00081 -0.00058 -1.71584 D162 -0.92024 0.00010 -0.01990 0.03178 0.01142 -0.90882 D163 1.64078 0.00026 0.00618 -0.01351 -0.00693 1.63385 D164 0.94017 0.00047 0.02132 -0.03241 -0.01075 0.92942 D165 -1.64105 0.00050 -0.00190 0.00356 0.00083 -1.64022 Item Value Threshold Converged? Maximum Force 0.002278 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.190089 0.001800 NO RMS Displacement 0.027198 0.001200 NO Predicted change in Energy=-3.616847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.513988 0.607223 0.502167 2 16 0 0.949962 -0.401307 -1.942323 3 52 0 0.690152 -0.108113 5.788388 4 6 0 -0.653991 0.495307 -2.498635 5 48 0 3.536669 -0.172595 6.112621 6 6 0 -1.478314 -0.376711 -3.413185 7 48 0 -0.666997 2.410222 5.819502 8 8 0 -2.319557 -1.226219 -2.710004 9 48 0 -0.764698 -2.488542 5.136816 10 8 0 -1.441998 -0.361601 -4.653410 11 52 0 4.367653 0.382806 1.133177 12 52 0 -0.049647 3.093020 0.862950 13 1 0 -1.224958 0.788115 -1.616523 14 52 0 -0.113261 -2.041191 0.658292 15 1 0 -0.318146 1.378900 -3.045886 16 52 0 5.222257 2.144672 6.076709 17 1 0 -2.821913 -1.807171 -3.326605 18 52 0 5.150618 -2.468973 5.511641 19 48 0 4.670192 -2.055245 2.617722 20 48 0 4.805905 2.375932 3.150918 21 52 0 -3.387253 2.779689 4.955219 22 52 0 0.625074 4.969695 5.747319 23 52 0 0.473866 -5.060347 4.697390 24 52 0 -3.508960 -2.575750 4.257280 25 48 0 1.350667 4.541001 2.902442 26 48 0 -2.527713 2.445853 2.152505 27 48 0 -2.804045 -1.593855 1.538092 28 48 0 1.234722 -4.215179 1.977553 29 48 0 3.429137 4.349279 5.652772 30 48 0 3.291104 -4.477735 4.676664 31 52 0 4.159119 5.184443 2.881627 32 52 0 4.026577 -4.776542 1.817159 33 48 0 -4.269148 0.184277 4.118513 34 52 0 -4.572063 0.617644 1.163131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.703847 0.000000 3 Te 5.397643 7.740630 0.000000 4 C 3.703710 1.919913 8.416983 0.000000 5 Cd 6.014695 8.463184 2.865649 9.600076 0.000000 6 C 5.025134 2.839113 9.457448 1.508749 10.767204 7 Cd 6.023417 8.412204 2.860915 8.535718 4.942436 8 O 5.326877 3.458261 9.084668 2.404670 10.641627 9 Cd 6.021308 7.576992 2.864886 8.198520 4.981723 10 O 6.021332 3.615666 10.660275 2.449143 11.862979 11 Te 2.931201 4.664134 5.952815 6.198357 5.078766 12 Te 2.958767 4.591198 5.920684 4.291107 7.147373 13 H 3.467476 2.500229 7.700882 1.090808 9.128840 14 Te 3.112300 3.253131 5.540771 4.085634 6.823733 15 H 4.067047 2.448487 9.015113 1.092250 10.057086 16 Te 6.869536 9.436068 5.069334 10.525551 2.865698 17 H 6.268081 4.256728 9.914863 3.269072 11.497930 18 Te 6.912517 8.802405 5.054305 10.326905 2.870428 19 Cd 4.639605 6.113071 5.448409 7.812129 4.128385 20 Cd 4.580495 6.965806 5.483261 8.078655 4.108240 21 Te 6.969321 8.746785 5.065452 8.261299 7.615527 22 Te 6.879894 9.385297 5.078391 9.468469 5.920640 23 Te 7.127630 8.125214 5.075596 9.160794 5.939171 24 Te 7.032937 7.940105 5.105493 7.951392 7.671918 25 Cd 4.611139 6.932440 5.511735 7.039739 6.107523 26 Cd 4.737037 6.080145 5.486077 5.380388 7.701657 27 Cd 4.956136 5.256236 5.699286 5.028170 7.946757 28 Cd 5.050774 5.476507 5.629122 6.766993 6.224165 29 Cd 6.648272 9.295152 5.233429 9.898004 4.546468 30 Cd 6.814791 8.118448 5.205235 9.580180 4.544942 31 Te 5.797369 8.047968 6.963774 8.608208 6.286862 32 Te 6.085001 6.537732 6.978297 8.265966 6.315642 33 Cd 6.833849 8.019710 5.241053 7.546704 8.064403 34 Te 6.121846 6.416764 7.043482 5.364213 9.532757 6 7 8 9 10 6 C 0.000000 7 Cd 9.678209 0.000000 8 O 1.387017 9.418447 0.000000 9 Cd 8.835813 4.947069 8.098373 0.000000 10 O 1.240849 10.861193 2.300978 10.041471 0.000000 11 Te 7.444568 7.170757 7.878945 7.114407 8.233515 12 Te 5.689064 5.041303 6.047670 7.066191 6.656070 13 H 2.156154 7.631319 2.539958 7.520366 3.254479 14 Te 4.605517 6.838113 4.108205 4.547711 5.727194 15 H 2.136134 8.931989 3.302288 9.061629 2.622312 16 Te 11.887518 5.900845 12.060190 7.628479 12.877467 17 H 1.964427 10.299580 0.984919 8.736470 2.398802 18 Te 11.312507 7.599076 11.177809 5.927211 12.297637 19 Cd 8.774590 7.660116 8.827715 6.005964 9.648661 20 Cd 9.495045 6.088938 9.904449 7.657579 10.365226 21 Te 9.145331 2.878070 8.714523 5.887701 10.294535 22 Te 10.813099 2.868024 10.889744 7.611141 11.868895 23 Te 9.567073 7.640033 8.796206 2.888134 10.638901 24 Te 8.233792 5.947874 7.195760 2.883082 9.411439 25 Cd 8.489650 4.137684 8.844825 7.673439 9.430025 26 Cd 6.328112 4.112226 6.096838 6.030140 7.441844 27 Cd 5.268220 6.239397 4.291411 4.232047 6.458197 28 Cd 7.152234 7.891327 6.598483 4.118240 8.123089 29 Cd 11.340618 4.534981 11.578847 8.038050 12.334413 30 Cd 10.247507 8.025995 9.829280 4.540722 11.242558 31 Te 10.115914 6.294347 10.692809 9.391728 10.904489 32 Te 8.776037 9.470901 8.565828 6.261900 9.553286 33 Cd 8.051703 4.563298 7.240100 4.523502 9.232409 34 Te 5.612725 6.335982 4.845079 6.319382 6.677452 11 12 13 14 15 11 Te 0.000000 12 Te 5.189491 0.000000 13 H 6.245192 3.583536 0.000000 14 Te 5.116626 5.138682 3.796792 0.000000 15 H 6.357160 4.276599 1.792878 5.045784 0.000000 16 Te 5.317239 7.474999 10.128803 8.680348 10.700664 17 H 8.739309 7.017814 3.494304 4.824000 4.061860 18 Te 5.283618 8.921258 10.102837 7.172615 10.860238 19 Cd 2.870452 7.201440 7.795275 5.169234 8.291762 20 Cd 2.869825 5.415293 7.849902 7.065575 8.102490 21 Te 8.971712 5.290033 7.199283 7.240406 8.683277 22 Te 7.505781 5.275814 8.668010 8.694587 9.544838 23 Te 7.582421 9.025208 8.772457 5.076843 10.101956 24 Te 8.975194 7.458101 7.143796 4.976871 8.897010 25 Cd 5.433515 2.866541 6.413973 7.106655 6.940204 26 Cd 7.269200 2.867506 4.318662 5.309973 5.748378 27 Cd 7.450127 5.478076 4.256629 2.866091 6.002484 28 Cd 5.627583 7.503447 6.633277 2.878147 7.677243 29 Cd 6.086088 6.051654 9.337299 8.850510 9.926325 30 Cd 6.110656 9.111606 9.366333 5.802909 10.342371 31 Te 5.114321 5.114960 8.279453 8.683676 8.346464 32 Te 5.215653 8.913816 8.386548 5.095427 8.967457 33 Cd 9.140348 6.071545 6.520916 5.847840 8.268382 34 Te 8.942850 5.164285 4.354153 5.215859 6.032507 16 17 18 19 20 16 Te 0.000000 17 H 12.990306 0.000000 18 Te 4.648672 11.921151 0.000000 19 Cd 5.468882 9.567038 2.962557 0.000000 20 Cd 2.964301 10.846210 5.400458 4.465204 0.000000 21 Te 8.705438 9.484065 10.037594 9.683124 8.399188 22 Te 5.405861 11.838232 8.710331 8.689484 5.563115 23 Te 8.738537 9.264438 5.408348 5.564603 8.743934 24 Te 10.090929 7.653631 8.750606 8.358086 9.740645 25 Cd 5.550456 9.823988 8.389712 7.389910 4.085086 26 Cd 8.692072 6.942292 9.715764 8.502126 7.401599 27 Cd 9.949731 4.869404 8.934852 7.565890 8.733370 28 Cd 8.552849 7.098513 5.556370 4.108234 7.587679 29 Cd 2.873202 12.554152 7.033631 7.195115 3.471147 30 Cd 7.038875 10.418887 2.861836 3.465485 7.182985 31 Te 4.536411 11.668746 8.153210 7.262502 2.894579 32 Te 8.214416 9.065169 4.498616 2.908711 7.317387 33 Cd 9.887590 7.841564 9.884964 9.337003 9.385956 34 Te 11.063623 5.394486 11.089060 9.730336 9.746238 21 22 23 24 25 21 Te 0.000000 22 Te 4.639215 0.000000 23 Te 8.743047 10.085978 0.000000 24 Te 5.402097 8.731792 4.714851 0.000000 25 Cd 5.455639 2.967084 9.806962 8.723514 0.000000 26 Cd 2.950501 5.406712 8.475196 5.532578 4.471453 27 Cd 5.580750 8.518018 5.722100 2.975737 7.533892 28 Cd 8.897040 9.947096 2.948004 5.512477 8.805655 29 Cd 7.029464 2.873434 9.908958 9.901546 3.452696 30 Cd 9.866521 9.874611 2.876925 7.073493 9.394187 31 Te 8.187207 4.554973 11.037835 10.996020 2.881293 32 Te 11.041237 11.045611 4.582362 8.220827 9.754739 33 Cd 2.866003 7.036096 7.094883 2.866163 7.214027 34 Te 4.523068 8.183237 8.378065 4.571839 7.314141 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.095497 0.000000 28 Cd 7.652181 4.834884 0.000000 29 Cd 7.166517 9.544841 9.574583 0.000000 30 Cd 9.389680 7.437623 3.403357 8.881893 0.000000 31 Te 7.262590 9.809998 9.885461 2.984899 9.865764 32 Te 9.758799 7.540873 2.852246 9.917130 2.967656 33 Cd 3.465906 3.459314 7.364205 8.886213 8.899623 34 Te 2.915574 2.856083 7.598567 9.904604 10.006858 31 32 33 34 31 Te 0.000000 32 Te 10.018577 0.000000 33 Cd 9.877612 9.936046 0.000000 34 Te 10.002120 10.171608 3.002307 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.094587 -0.083210 2.903235 2 16 0 -1.571789 0.839061 4.971586 3 52 0 0.372498 -0.001845 -2.473545 4 6 0 -2.927314 -0.490888 5.254176 5 48 0 3.049182 0.957677 -2.117704 6 6 0 -4.187923 0.123418 5.810789 7 48 0 -0.118825 -2.820233 -2.462366 8 8 0 -5.018832 0.610527 4.812726 9 48 0 -1.839863 1.817214 -2.537220 10 8 0 -4.486407 0.197897 7.012898 11 52 0 2.624587 1.010616 2.943006 12 52 0 -0.695318 -2.957989 2.543972 13 1 0 -3.124812 -1.006502 4.313433 14 52 0 -2.325057 1.883136 1.984053 15 1 0 -2.507088 -1.182998 5.987255 16 52 0 5.267911 -0.684558 -1.347944 17 1 0 -5.817758 1.035353 5.201704 18 52 0 3.686823 3.684720 -1.488410 19 48 0 2.584323 3.318651 1.236885 20 48 0 4.161595 -0.855636 1.396847 21 52 0 -2.736187 -3.993500 -2.225412 22 52 0 1.801068 -4.815977 -1.716327 23 52 0 -1.583659 4.673185 -2.192104 24 52 0 -4.618195 1.068447 -2.357265 25 48 0 1.568012 -4.000213 1.126876 26 48 0 -2.807090 -3.226709 0.622827 27 48 0 -4.419617 0.537516 0.563983 28 48 0 -1.374379 4.289481 0.723320 29 48 0 4.161179 -3.319102 -1.048596 30 48 0 1.163752 5.033542 -1.418432 31 52 0 4.325311 -3.700138 1.907329 32 52 0 0.974133 5.730733 1.459927 33 48 0 -4.537304 -1.774974 -2.006113 34 52 0 -5.488041 -2.098478 0.823249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112853 0.0110837 0.0081392 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3252.9160425439 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12124 LenP2D= 29777. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.130066310 A.U. after 13 cycles Convg = 0.6330D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12124 LenP2D= 29777. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000210566 0.002157066 0.004229619 2 16 -0.002475699 -0.001159204 -0.004142874 3 52 -0.000573857 -0.000355069 0.002167549 4 6 0.001655938 0.000004881 0.001716267 5 48 -0.000169312 -0.000034841 -0.000882252 6 6 0.002379150 0.001059464 -0.005033872 7 48 0.000044407 0.000045472 -0.001094687 8 8 -0.000289812 -0.000608493 0.001707986 9 48 0.000013392 -0.000096371 -0.000997933 10 8 -0.000510171 -0.000580114 0.002940227 11 52 0.000258276 -0.000542939 -0.000210367 12 52 -0.000178625 0.000002632 -0.000666093 13 1 -0.000257223 -0.000224083 -0.000185508 14 52 -0.000003571 0.000215401 0.000041012 15 1 -0.000775939 -0.000070926 -0.000181304 16 52 0.000490082 -0.000050062 -0.000275189 17 1 0.000035545 0.000436515 -0.000000625 18 52 0.000541046 0.000446375 0.000187123 19 48 0.000348892 0.000125531 -0.000330526 20 48 0.000140344 0.000547719 0.000099585 21 52 -0.000006486 0.000476779 0.000245961 22 52 0.000126738 0.000473032 -0.000294457 23 52 -0.000797568 -0.000223716 -0.000592645 24 52 -0.000068339 -0.000808411 -0.000395923 25 48 -0.000317365 0.000116332 0.000246654 26 48 -0.000271638 -0.000476701 -0.000410838 27 48 -0.000634775 -0.000360898 0.001139614 28 48 -0.000849750 -0.000482695 0.000192369 29 48 0.000335894 0.000427001 -0.000001446 30 48 0.000490364 -0.000553735 0.002041252 31 52 0.000066447 -0.000225671 0.000527318 32 52 0.000825181 -0.000293650 -0.001731658 33 48 -0.000464987 0.000436340 -0.000063266 34 52 0.000682856 0.000177039 0.000008923 ------------------------------------------------------------------- Cartesian Forces: Max 0.005033872 RMS 0.001107471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003350895 RMS 0.000513430 Search for a local minimum. Step number 39 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 38 39 DE= 1.52D-04 DEPred=-3.62D-04 R=-4.21D-01 Trust test=-4.21D-01 RLast= 4.58D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00015 0.00214 0.00278 0.00563 0.00733 Eigenvalues --- 0.00959 0.01093 0.01218 0.01333 0.01345 Eigenvalues --- 0.01481 0.01588 0.01645 0.01881 0.02043 Eigenvalues --- 0.02203 0.02348 0.02534 0.02585 0.03168 Eigenvalues --- 0.03437 0.03634 0.03783 0.04134 0.04522 Eigenvalues --- 0.04973 0.05500 0.05696 0.05813 0.06004 Eigenvalues --- 0.06075 0.06224 0.06496 0.06533 0.06548 Eigenvalues --- 0.06611 0.06691 0.06840 0.06928 0.07015 Eigenvalues --- 0.07093 0.07228 0.07271 0.07344 0.07374 Eigenvalues --- 0.07541 0.07584 0.07610 0.07677 0.07732 Eigenvalues --- 0.07797 0.07901 0.08004 0.08070 0.08164 Eigenvalues --- 0.08304 0.08350 0.08405 0.08586 0.08766 Eigenvalues --- 0.09032 0.09438 0.09505 0.10031 0.10080 Eigenvalues --- 0.10324 0.10725 0.11009 0.11783 0.12037 Eigenvalues --- 0.12251 0.12400 0.13067 0.13931 0.14003 Eigenvalues --- 0.14364 0.15155 0.15847 0.15978 0.16241 Eigenvalues --- 0.16533 0.17157 0.17542 0.18225 0.19999 Eigenvalues --- 0.20869 0.23258 0.25667 0.28317 0.29176 Eigenvalues --- 0.33802 0.37307 0.38430 0.44085 0.56226 Eigenvalues --- 0.87153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.65103555D-04. EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -969.129735270678 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.61526 0.03885 0.00000 0.00000 0.34589 Point # 5 is marked for removal RFO step: Lambda=-1.36104681D-03 EMin= 1.49614763D-04 Iteration 1 RMS(Cart)= 0.04408000 RMS(Int)= 0.01204378 Iteration 2 RMS(Cart)= 0.01584863 RMS(Int)= 0.00182451 Iteration 3 RMS(Cart)= 0.00006783 RMS(Int)= 0.00182399 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00182399 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.10953 0.00335 0.06848 0.06055 0.12903 5.23856 R2 10.20007 -0.00008 -0.54964 0.11488 -0.43473 9.76534 R3 5.53917 0.00035 0.00728 -0.00150 0.00652 5.54569 R4 5.59126 -0.00023 -0.00418 -0.00987 -0.01364 5.57762 R5 5.88139 0.00069 -0.03323 0.01213 -0.02125 5.86015 R6 3.62811 -0.00215 -0.00821 -0.00830 -0.01650 3.61161 R7 5.41529 0.00050 0.00787 0.01207 0.01601 5.43130 R8 5.40635 0.00047 0.00867 0.01399 0.01914 5.42548 R9 5.41385 0.00070 0.00840 0.01926 0.02476 5.43861 R10 2.85112 -0.00083 0.00002 0.00112 0.00114 2.85226 R11 2.06133 -0.00008 -0.00050 0.00012 -0.00038 2.06095 R12 2.06405 -0.00020 0.00037 0.00009 0.00045 2.06451 R13 5.41538 0.00048 0.00407 0.00718 0.01077 5.42616 R14 5.42432 0.00031 0.00250 0.00384 0.00558 5.42990 R15 2.62108 0.00112 0.00324 0.00618 0.00942 2.63050 R16 2.34486 -0.00296 -0.00260 -0.00388 -0.00648 2.33838 R17 5.43876 0.00017 -0.00204 0.00201 -0.00035 5.43842 R18 5.41978 0.00059 0.00211 0.00800 0.00950 5.42928 R19 1.86123 -0.00028 -0.00039 0.00054 0.00015 1.86138 R20 5.45778 0.00038 -0.00070 0.00802 0.00748 5.46527 R21 5.44824 0.00026 -0.00289 0.00647 0.00369 5.45192 R22 5.42437 0.00002 -0.00311 0.00289 -0.00011 5.42425 R23 5.42318 0.00022 -0.00138 0.00313 0.00206 5.42524 R24 5.41698 0.00011 0.00571 0.00236 0.00870 5.42568 R25 5.41880 -0.00006 0.00036 0.00025 0.00065 5.41945 R26 5.41613 0.00028 0.00640 0.00321 0.00937 5.42550 R27 5.43891 0.00027 0.00687 -0.00213 0.00445 5.44336 R28 5.60172 -0.00043 0.00188 -0.00703 -0.00488 5.59683 R29 5.42957 0.00034 0.00303 0.00435 0.00922 5.43878 R30 5.59842 0.00102 0.00572 0.00187 0.00735 5.60577 R31 5.40809 0.00035 0.00567 0.00508 0.01266 5.42074 R32 5.49667 0.00042 -0.00413 0.00068 -0.00362 5.49305 R33 5.46996 -0.00018 -0.00305 0.00027 -0.00280 5.46717 R34 5.57564 0.00012 0.00808 0.00009 0.00805 5.58369 R35 5.41596 0.00051 0.00444 0.00704 0.01331 5.42927 R36 5.60698 -0.00053 -0.00164 -0.00824 -0.00959 5.59739 R37 5.43000 0.00039 0.00379 0.00622 0.01182 5.44182 R38 5.57092 0.00057 -0.00431 -0.00435 -0.00891 5.56201 R39 5.43660 0.00084 0.01035 0.01144 0.02376 5.46036 R40 5.62333 -0.00075 -0.00345 -0.01740 -0.02072 5.60261 R41 5.41626 0.00092 0.01042 0.01531 0.02758 5.44385 R42 5.44486 0.00015 0.00435 0.00426 0.00861 5.45347 R43 5.50964 -0.00060 -0.00729 -0.01093 -0.01807 5.49156 R44 5.39722 -0.00019 -0.00024 -0.00073 -0.00130 5.39592 R45 5.38996 0.00092 0.00842 0.00606 0.01414 5.40411 A1 2.50503 0.00004 0.04594 -0.01376 0.03136 2.53640 A2 1.94889 -0.00032 -0.05927 -0.01031 -0.07072 1.87817 A3 1.88954 -0.00025 -0.01582 -0.01109 -0.02250 1.86704 A4 1.17979 0.00018 0.00159 -0.00944 -0.00898 1.17082 A5 1.49835 0.00024 0.02337 0.01462 0.03840 1.53675 A6 1.48194 0.00028 0.02634 0.01585 0.04322 1.52516 A7 1.32667 -0.00015 0.04429 -0.00418 0.03905 1.36573 A8 2.15624 0.00028 -0.00237 0.01474 0.01428 2.17052 A9 2.01869 -0.00008 0.01901 -0.00518 0.01483 2.03351 A10 2.01806 -0.00002 0.01181 0.00301 0.01712 2.03517 A11 1.83594 -0.00047 0.00367 0.00026 0.00393 1.83987 A12 1.53297 -0.00031 0.05549 -0.04624 0.00855 1.54152 A13 1.53719 -0.00033 0.05698 -0.04839 0.00724 1.54443 A14 1.53568 0.00002 0.05228 -0.03601 0.01626 1.55193 A15 2.08264 -0.00024 -0.00787 -0.00835 -0.00164 2.08100 A16 2.10769 0.00000 -0.00867 -0.00743 -0.00192 2.10577 A17 2.08631 0.00016 -0.00661 -0.00026 0.00691 2.09321 A18 1.94139 -0.00224 -0.00126 -0.00965 -0.01091 1.93048 A19 1.90533 0.00081 0.00416 0.00136 0.00547 1.91080 A20 1.84013 0.00134 -0.00063 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1.78255 0.00033 0.01139 0.01067 0.02266 1.80521 A40 1.82655 -0.00018 -0.01117 -0.00859 -0.02049 1.80606 A41 1.89856 -0.00014 -0.01388 -0.00946 -0.02290 1.87566 A42 1.78872 0.00010 0.00566 0.01082 0.01733 1.80605 A43 1.95352 0.00017 -0.02545 0.01047 -0.01401 1.93951 A44 2.00521 0.00016 -0.03431 0.00891 -0.02384 1.98137 A45 2.00082 -0.00003 -0.00420 0.00499 0.00456 2.00538 A46 1.56363 0.00010 -0.01057 -0.00229 -0.01342 1.55022 A47 1.82887 0.00012 -0.00314 -0.00207 -0.00434 1.82453 A48 1.27328 -0.00008 -0.00107 0.00366 0.00267 1.27595 A49 1.57241 0.00003 -0.01531 -0.00092 -0.01692 1.55549 A50 1.83101 -0.00043 -0.00337 -0.00154 -0.00436 1.82665 A51 1.27411 0.00028 0.00055 0.00795 0.00866 1.28277 A52 2.26647 -0.00040 -0.00445 -0.01099 -0.01455 2.25192 A53 2.25102 -0.00072 -0.00784 0.00580 -0.00261 2.24842 A54 1.74577 0.00107 0.00637 0.00291 0.00928 1.75505 A55 2.29324 -0.00023 -0.01298 -0.00753 -0.02003 2.27321 A56 2.18258 0.00036 0.00658 0.00391 0.00976 2.19234 A57 1.77104 -0.00016 0.00165 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1.76356 A76 2.03913 0.00022 0.01092 0.00183 0.01245 2.05158 A77 2.29391 -0.00053 0.00569 -0.01873 -0.01229 2.28162 A78 1.80166 0.00035 -0.00044 0.00635 0.00672 1.80839 A79 2.11597 -0.00026 0.00851 -0.01909 -0.01078 2.10519 A80 2.19115 -0.00079 0.00677 0.00266 0.00982 2.20096 A81 1.82150 0.00101 -0.00132 0.00423 0.00370 1.82520 A82 2.44938 -0.00023 -0.00002 0.00161 0.00472 2.45409 A83 2.45961 0.00063 -0.00180 0.00570 0.00679 2.46640 A84 1.57125 0.00009 0.00225 0.00986 0.01350 1.58474 A85 1.58777 0.00017 0.00291 0.00449 0.00841 1.59618 A86 2.45958 0.00014 -0.00246 0.00598 0.00630 2.46587 A87 1.57772 0.00028 -0.00573 0.01242 0.00786 1.58558 D1 1.58376 0.00015 0.06724 -0.00505 0.06015 1.64391 D2 -2.71022 0.00014 0.05411 -0.00750 0.04899 -2.66123 D3 -0.28044 -0.00001 -0.00392 -0.00712 -0.01190 -0.29234 D4 1.65496 0.00008 0.01426 -0.00217 0.01259 1.66756 D5 2.16290 0.00000 -0.04751 0.00073 -0.04518 2.11771 D6 -2.03547 -0.00019 -0.04724 -0.00184 -0.04769 -2.08315 D7 0.05287 -0.00002 -0.04606 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0.05142 -2.71333 D26 1.61668 0.00020 0.06000 -0.01045 0.04956 1.66625 D27 0.98491 0.00009 -0.00246 0.00570 0.00421 0.98911 D28 -0.91684 0.00012 0.00101 0.00109 0.00235 -0.91450 D29 -0.43911 -0.00034 -0.04836 -0.02012 -0.07001 -0.50912 D30 -2.34086 -0.00031 -0.04489 -0.02473 -0.07187 -2.41273 D31 2.23855 0.00008 0.05954 0.00866 0.06779 2.30634 D32 0.33679 0.00010 0.06302 0.00405 0.06593 0.40273 D33 -1.90612 -0.00013 -0.05900 0.00919 -0.05376 -1.95988 D34 2.05550 -0.00041 -0.00550 -0.01751 -0.02445 2.03105 D35 1.19188 -0.00008 -0.02988 0.00657 -0.02390 1.16798 D36 -1.12969 -0.00037 0.02363 -0.02013 0.00541 -1.12428 D37 2.55883 0.00014 0.01638 0.02317 0.03685 2.59568 D38 0.23726 -0.00014 0.06989 -0.00354 0.06616 0.30342 D39 -0.15617 -0.00033 -0.08079 -0.00855 -0.08971 -0.24587 D40 -2.47774 -0.00061 -0.02729 -0.03525 -0.06039 -2.53813 D41 -2.62616 0.00061 0.09613 -0.00378 0.09235 -2.53381 D42 -0.48110 -0.00037 0.09693 -0.01468 0.08221 -0.39889 D43 1.58946 0.00074 0.09820 -0.00622 0.09203 1.68148 D44 1.34100 -0.00004 -0.01534 0.03152 0.01507 1.35607 D45 -1.37263 -0.00036 0.01605 -0.03977 -0.02457 -1.39720 D46 -0.16993 0.00050 -0.11090 0.11266 0.00184 -0.16809 D47 -2.88356 0.00017 -0.07951 0.04137 -0.03780 -2.92136 D48 2.84833 -0.00020 0.07730 -0.03760 0.03923 2.88757 D49 0.13470 -0.00052 0.10868 -0.10889 -0.00041 0.13429 D50 1.39125 0.00031 -0.01905 0.04061 0.02183 1.41308 D51 -1.33389 -0.00001 0.01821 -0.03594 -0.01679 -1.35068 D52 2.89972 -0.00022 0.07562 -0.03928 0.03582 2.93554 D53 0.17458 -0.00054 0.11289 -0.11583 -0.00280 0.17178 D54 -0.12008 0.00048 -0.11070 0.10962 -0.00067 -0.12075 D55 -2.84522 0.00016 -0.07344 0.03307 -0.03929 -2.88451 D56 1.47803 0.00012 -0.02817 0.03066 0.00273 1.48077 D57 -1.41173 -0.00023 0.02166 -0.04472 -0.02229 -1.43402 D58 -0.02777 0.00047 -0.12265 0.10559 -0.01703 -0.04480 D59 -2.91753 0.00012 -0.07281 0.03021 -0.04205 -2.95958 D60 2.99024 -0.00026 0.06622 -0.04556 0.02002 3.01026 D61 0.10048 -0.00060 0.11606 -0.12093 -0.00501 0.09547 D62 1.49755 -0.00026 0.01164 0.01709 0.02875 1.52630 D63 -1.64979 -0.00035 0.01115 0.01529 0.02646 -1.62333 D64 -0.62841 0.00029 0.00786 0.02504 0.03289 -0.59552 D65 2.50745 0.00019 0.00737 0.02324 0.03059 2.53804 D66 -2.76001 0.00021 0.00962 0.02477 0.03440 -2.72562 D67 0.37584 0.00011 0.00913 0.02297 0.03210 0.40794 D68 -1.26444 -0.00015 0.05424 -0.05657 -0.00218 -1.26662 D69 -0.00367 -0.00021 0.05051 -0.05322 -0.00273 -0.00640 D70 1.50438 0.00023 0.02544 0.00776 0.03237 1.53675 D71 2.76515 0.00017 0.02170 0.01111 0.03182 2.79697 D72 1.23366 0.00026 -0.04688 0.05577 0.00896 1.24262 D73 -0.03024 -0.00007 -0.04351 0.04765 0.00429 -0.02594 D74 -1.53889 -0.00009 -0.01696 -0.00868 -0.02477 -1.56367 D75 -2.80279 -0.00043 -0.01359 -0.01680 -0.02944 -2.83223 D76 -3.10526 -0.00028 -0.00439 -0.01562 -0.02000 -3.12526 D77 0.04184 -0.00019 -0.00395 -0.01394 -0.01789 0.02395 D78 -1.27037 -0.00026 0.05481 -0.05422 0.00065 -1.26972 D79 -0.00628 -0.00016 0.04994 -0.05177 -0.00181 -0.00810 D80 1.51538 0.00004 0.01920 0.01310 0.03177 1.54714 D81 2.77947 0.00014 0.01433 0.01555 0.02930 2.80877 D82 1.25263 0.00030 -0.05493 0.06179 0.00707 1.25971 D83 -0.00326 0.00028 -0.05368 0.05772 0.00402 0.00076 D84 -1.52893 0.00005 -0.02024 -0.00498 -0.02425 -1.55318 D85 -2.78483 0.00003 -0.01899 -0.00905 -0.02730 -2.81213 D86 -1.38055 -0.00017 0.06490 -0.04883 0.01607 -1.36448 D87 -0.14406 0.00022 0.06680 -0.04163 0.02497 -0.11909 D88 1.54352 0.00012 0.01981 0.01621 0.03587 1.57939 D89 2.78001 0.00051 0.02171 0.02341 0.04477 2.82478 D90 1.30819 0.00011 -0.06270 0.06440 0.00147 1.30966 D91 0.03966 0.00034 -0.05749 0.06801 0.01034 0.04999 D92 -1.61192 -0.00018 -0.01778 -0.00232 -0.01979 -1.63171 D93 -2.88046 0.00005 -0.01257 0.00129 -0.01092 -2.89138 D94 -1.84564 0.00037 0.03229 0.02034 0.05184 -1.79380 D95 1.03910 0.00021 0.00148 0.00626 0.00750 1.04660 D96 0.05657 0.00024 0.02690 0.01315 0.03924 0.09582 D97 2.94131 0.00008 -0.00391 -0.00093 -0.00509 2.93622 D98 1.83802 0.00003 -0.02847 -0.01255 -0.03982 1.79821 D99 -0.96207 0.00017 -0.00903 0.00433 -0.00386 -0.96592 D100 -0.08951 -0.00013 -0.02069 -0.01314 -0.03345 -0.12296 D101 -2.88960 0.00000 -0.00126 0.00374 0.00251 -2.88709 D102 -1.85126 0.00014 0.02734 0.01600 0.04239 -1.80887 D103 0.91966 -0.00003 0.02050 -0.00237 0.01749 0.93715 D104 0.12965 -0.00005 0.01040 0.00673 0.01652 0.14617 D105 2.90057 -0.00021 0.00356 -0.01164 -0.00838 2.89219 D106 1.78806 -0.00005 -0.02687 -0.00531 -0.03192 1.75614 D107 -1.03407 -0.00003 -0.01499 -0.00070 -0.01597 -1.05004 D108 -0.13921 0.00016 -0.01194 0.00290 -0.00827 -0.14748 D109 -2.96134 0.00018 -0.00006 0.00750 0.00768 -2.95366 D110 -1.91831 -0.00011 0.03173 0.00872 0.04082 -1.87750 D111 0.56087 0.00013 0.06828 -0.00903 0.05867 0.61954 D112 0.40542 0.00027 -0.03994 0.03728 -0.00309 0.40233 D113 2.88461 0.00051 -0.00339 0.01952 0.01477 2.89937 D114 1.84086 0.00001 -0.02627 0.00041 -0.02694 1.81392 D115 -0.64055 -0.00027 -0.05534 0.02287 -0.03308 -0.67363 D116 -0.45840 -0.00038 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-0.53876 -0.00016 0.00975 -0.00616 0.00513 -0.53362 D135 2.34283 -0.00015 0.00069 -0.00849 -0.00592 2.33692 D136 -2.38860 -0.00015 0.00698 -0.00270 0.00504 -2.38356 D137 0.49299 -0.00014 -0.00208 -0.00503 -0.00601 0.48698 D138 0.22888 -0.00008 0.01005 0.00431 0.01446 0.24334 D139 1.71218 -0.00007 -0.00416 0.00207 -0.00264 1.70954 D140 0.55425 -0.00005 -0.00797 -0.00962 -0.01908 0.53516 D141 -2.28159 0.00001 -0.00415 0.00487 -0.00100 -2.28259 D142 2.38617 0.00008 -0.00517 -0.00990 -0.01572 2.37045 D143 -0.44967 0.00014 -0.00136 0.00459 0.00237 -0.44731 D144 -0.25687 0.00006 -0.01078 0.00193 -0.00921 -0.26608 D145 -1.75256 0.00014 0.00302 0.00478 0.00833 -1.74423 D146 -0.35564 0.00036 -0.01937 0.01359 -0.00390 -0.35954 D147 2.24484 0.00008 0.00611 -0.00330 0.00448 2.24932 D148 -2.18455 0.00061 -0.02364 0.01713 -0.00570 -2.19025 D149 0.41592 0.00033 0.00184 0.00024 0.00268 0.41860 D150 0.33568 -0.00097 0.00059 -0.02430 -0.02326 0.31242 D151 1.81874 -0.00082 -0.01157 -0.02146 -0.03320 1.78554 D152 0.41778 -0.00006 0.01835 -0.02187 -0.00539 0.41239 D153 -2.23035 0.00007 -0.00966 0.00006 -0.01127 -2.24162 D154 2.22700 -0.00013 0.02345 -0.02099 0.00160 2.22860 D155 -0.42113 0.00000 -0.00456 0.00095 -0.00427 -0.42541 D156 -0.24340 0.00000 -0.00688 -0.01160 -0.01876 -0.26216 D157 -1.78406 0.00028 0.00998 0.00276 0.01288 -1.77118 D158 -1.17231 0.00037 0.00832 0.01185 0.02006 -1.15225 D159 1.67902 0.00028 0.00242 -0.00325 -0.00057 1.67845 D160 1.18121 0.00025 -0.01097 0.00477 -0.00596 1.17525 D161 -1.71584 0.00029 -0.00082 0.01060 0.00959 -1.70625 D162 -0.90882 0.00003 -0.02595 0.01603 -0.00948 -0.91830 D163 1.63385 0.00026 0.00953 0.00011 0.00933 1.64317 D164 0.92942 0.00085 0.02652 -0.02587 0.00047 0.92989 D165 -1.64022 0.00090 -0.00088 0.00090 0.00013 -1.64009 Item Value Threshold Converged? Maximum Force 0.003351 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.288965 0.001800 NO RMS Displacement 0.047933 0.001200 NO Predicted change in Energy=-3.907402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.461544 0.601911 0.633282 2 16 0 0.982885 -0.397064 -1.907905 3 52 0 0.687636 -0.105951 5.693324 4 6 0 -0.581044 0.511838 -2.524861 5 48 0 3.540659 -0.173595 6.034287 6 6 0 -1.423982 -0.402262 -3.380440 7 48 0 -0.673041 2.421259 5.761446 8 8 0 -2.311831 -1.143473 -2.605846 9 48 0 -0.773917 -2.507717 5.078352 10 8 0 -1.377476 -0.509898 -4.612291 11 52 0 4.342855 0.382697 1.145310 12 52 0 -0.089495 3.100610 0.883113 13 1 0 -1.151544 0.875584 -1.669501 14 52 0 -0.154567 -2.044591 0.660777 15 1 0 -0.223859 1.348219 -3.130188 16 52 0 5.232574 2.146308 6.054359 17 1 0 -2.845180 -1.746228 -3.173692 18 52 0 5.161883 -2.482752 5.490475 19 48 0 4.692593 -2.072716 2.590226 20 48 0 4.816805 2.399369 3.132909 21 52 0 -3.414697 2.787953 4.967039 22 52 0 0.624267 4.984705 5.748645 23 52 0 0.466659 -5.085844 4.655931 24 52 0 -3.545194 -2.595466 4.281019 25 48 0 1.328574 4.569587 2.901692 26 48 0 -2.575665 2.447060 2.154488 27 48 0 -2.840480 -1.607409 1.576023 28 48 0 1.225748 -4.221319 1.946813 29 48 0 3.432987 4.356414 5.654030 30 48 0 3.296728 -4.503090 4.673214 31 52 0 4.144201 5.202068 2.882906 32 52 0 4.024751 -4.780461 1.770741 33 48 0 -4.302179 0.180897 4.148487 34 52 0 -4.604195 0.604358 1.187836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.772129 0.000000 3 Te 5.167594 7.612529 0.000000 4 C 3.762199 1.911181 8.338451 0.000000 5 Cd 5.839091 8.346889 2.874121 9.524561 0.000000 6 C 5.044263 2.821595 9.320940 1.509351 10.645987 7 Cd 5.845045 8.336905 2.871041 8.503954 4.956105 8 O 5.270358 3.449551 8.885352 2.396296 10.480659 9 Cd 5.867343 7.506596 2.877987 8.183138 4.997749 10 O 6.067305 3.591342 10.518249 2.456749 11.732467 11 Te 2.934651 4.606468 5.855239 6.142606 4.985487 12 Te 2.951548 4.601468 5.833017 4.307859 7.101621 13 H 3.493700 2.496449 7.652267 1.090606 9.081074 14 Te 3.101056 3.256727 5.458402 4.106763 6.784536 15 H 4.190616 2.448718 8.988871 1.092491 10.023728 16 Te 6.781880 9.376899 5.085221 10.491551 2.871399 17 H 6.209241 4.251651 9.684795 3.262844 11.315431 18 Te 6.841051 8.749294 5.070425 10.305066 2.873379 19 Cd 4.628491 6.066541 5.434800 7.788149 4.098191 20 Cd 4.553764 6.923062 5.466478 8.044247 4.082485 21 Te 6.880259 8.760589 5.072604 8.326995 7.634577 22 Te 6.787993 9.365618 5.091351 9.482100 5.932537 23 Te 7.037191 8.083012 5.091596 9.164905 5.956470 24 Te 6.971128 7.977421 5.109710 8.047454 7.690820 25 Cd 4.572288 6.922381 5.483126 7.039847 6.099529 26 Cd 4.692303 6.103717 5.448887 5.442417 7.702604 27 Cd 4.927197 5.312326 5.626202 5.139407 7.915231 28 Cd 5.004449 5.435324 5.591258 6.757450 6.200833 29 Cd 6.571970 9.261825 5.239389 9.888754 4.547215 30 Cd 6.763874 8.094717 5.213714 9.591605 4.544947 31 Te 5.780908 8.018483 6.929744 8.577304 6.260449 32 Te 6.069083 6.480706 6.955145 8.226419 6.295664 33 Cd 6.764202 8.058897 5.231353 7.647872 8.074157 34 Te 6.091037 6.465441 6.986232 5.475256 9.509571 6 7 8 9 10 6 C 0.000000 7 Cd 9.597410 0.000000 8 O 1.392000 9.241458 0.000000 9 Cd 8.741092 4.977108 7.954448 0.000000 10 O 1.237419 10.802886 2.302229 9.912826 0.000000 11 Te 7.372583 7.115030 7.790071 7.071397 8.165101 12 Te 5.677047 4.959857 5.926539 7.037172 6.700308 13 H 2.152772 7.605068 2.509901 7.557966 3.260463 14 Te 4.543137 6.799225 4.017042 4.484757 5.626370 15 H 2.137079 8.967405 3.292885 9.085754 2.641980 16 Te 11.824567 5.919263 11.947379 7.660970 12.826753 17 H 1.966925 10.095684 0.984999 8.542026 2.398382 18 Te 11.242562 7.626866 11.099571 5.950141 12.195132 19 Cd 8.709292 7.683910 8.770668 6.021853 9.548005 20 Cd 9.445649 6.086715 9.813384 7.688979 10.335429 21 Te 9.155372 2.877886 8.603547 5.918634 10.333908 22 Te 10.796061 2.873051 10.769065 7.651182 11.897337 23 Te 9.491771 7.673179 8.717551 2.892094 10.499526 24 Te 8.246674 5.967282 7.145514 2.885033 9.388267 25 Cd 8.471189 4.098777 8.730670 7.697178 9.464873 26 Cd 6.330911 4.078088 5.968444 6.028690 7.481213 27 Cd 5.293899 6.200463 4.240605 4.165039 6.452917 28 Cd 7.070070 7.891810 6.535618 4.091653 7.973284 29 Cd 11.307378 4.540465 11.466353 8.071291 12.337702 30 Cd 10.196237 8.055428 9.784052 4.551461 11.136174 31 Te 10.081800 6.262963 10.586437 9.404714 10.922154 32 Te 8.682856 9.479439 8.516717 6.255627 9.389615 33 Cd 8.081388 4.559770 7.164947 4.532320 9.261874 34 Te 5.656517 6.298652 4.764649 6.284278 6.730138 11 12 13 14 15 11 Te 0.000000 12 Te 5.205912 0.000000 13 H 6.193103 3.548877 0.000000 14 Te 5.133547 5.150414 3.866728 0.000000 15 H 6.329849 4.381269 1.793764 5.087964 0.000000 16 Te 5.291567 7.481770 10.100976 8.699175 10.712866 17 H 8.651817 6.895165 3.464808 4.693780 4.055715 18 Te 5.268972 8.943080 10.119439 7.196013 10.862706 19 Cd 2.870392 7.248855 7.809717 5.217137 8.282356 20 Cd 2.870914 5.442895 7.810650 7.111593 8.107996 21 Te 8.976106 5.275716 7.267921 7.247470 8.821529 22 Te 7.496470 5.266182 8.664137 8.712289 9.632083 23 Te 7.566656 9.031140 8.841284 5.059288 10.124111 24 Te 8.995745 7.478830 7.292903 4.990587 9.028284 25 Cd 5.449846 2.871145 6.379064 7.139241 7.012193 26 Cd 7.290127 2.867850 4.372705 5.316749 5.887805 27 Cd 7.466347 5.496680 4.421672 2.871050 6.142546 28 Cd 5.617448 7.514783 6.686379 2.880503 7.674441 29 Cd 6.078391 6.061894 9.314945 8.875583 9.979190 30 Cd 6.116486 9.145907 9.431188 5.835692 10.369447 31 Te 5.126894 5.132200 8.215095 8.713859 8.371941 32 Te 5.210619 8.934550 8.403579 5.117002 8.923593 33 Cd 9.154038 6.077343 6.652675 5.858293 8.424634 34 Te 8.949896 5.167848 4.489848 5.205181 6.195645 16 17 18 19 20 16 Te 0.000000 17 H 12.866968 0.000000 18 Te 4.663814 11.820461 0.000000 19 Cd 5.485613 9.494596 2.966447 0.000000 20 Cd 2.961717 10.754776 5.432522 4.506603 0.000000 21 Te 8.738951 9.335665 10.080280 9.746973 8.442314 22 Te 5.420927 11.702590 8.741826 8.736937 5.577043 23 Te 8.773458 9.133690 5.433017 5.586107 8.790437 24 Te 10.133033 7.535511 8.791398 8.425745 9.807627 25 Cd 5.572504 9.706701 8.433952 7.452102 4.114738 26 Cd 8.733158 6.785706 9.762249 8.570054 7.457091 27 Cd 9.965947 4.751745 8.951367 7.615268 8.781355 28 Cd 8.571655 6.994147 5.574344 4.129103 7.624698 29 Cd 2.878080 12.433273 7.056204 7.232372 3.478653 30 Cd 7.061838 10.339113 2.868533 3.491990 7.233748 31 Te 4.536556 11.567742 8.178726 7.301293 2.893099 32 Te 8.233368 8.991659 4.517628 2.906795 7.350701 33 Cd 9.920015 7.710445 9.922924 9.402812 9.439750 34 Te 11.082539 5.257596 11.109420 9.775668 9.785735 21 22 23 24 25 21 Te 0.000000 22 Te 4.663674 0.000000 23 Te 8.783985 10.130884 0.000000 24 Te 5.428522 8.774811 4.736825 0.000000 25 Cd 5.471609 2.962011 9.851274 8.774630 0.000000 26 Cd 2.954764 5.440328 8.500448 5.557804 4.506276 27 Cd 5.581033 8.536464 5.702851 2.964773 7.569260 28 Cd 8.932267 9.978305 2.943287 5.554620 8.843212 29 Cd 7.058527 2.879689 9.947439 9.945290 3.471219 30 Cd 9.914074 9.915485 2.889497 7.113701 9.451211 31 Te 8.204176 4.544188 11.068382 11.040066 2.885852 32 Te 11.083438 11.079056 4.591035 8.269206 9.796521 33 Cd 2.873046 7.064485 7.123053 2.880760 7.247102 34 Te 4.523866 8.205195 8.373747 4.574727 7.338807 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.104080 0.000000 28 Cd 7.678617 4.848115 0.000000 29 Cd 7.210848 9.568371 9.601711 0.000000 30 Cd 9.441058 7.459416 3.435349 8.914672 0.000000 31 Te 7.299128 9.841885 9.909282 2.983301 9.905226 32 Te 9.795398 7.565552 2.859731 9.945481 3.005213 33 Cd 3.477410 3.457192 7.401679 8.918206 8.941950 34 Te 2.906011 2.855397 7.606013 9.930816 10.032870 31 32 33 34 31 Te 0.000000 32 Te 10.045002 0.000000 33 Cd 9.907330 9.980307 0.000000 34 Te 10.027294 10.187972 3.005992 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.060476 -0.086824 2.762794 2 16 0 -1.463931 0.860662 4.957625 3 52 0 0.329836 -0.007553 -2.389429 4 6 0 -2.780363 -0.472950 5.333254 5 48 0 3.012067 0.979633 -2.086653 6 6 0 -4.053646 0.163825 5.834660 7 48 0 -0.129197 -2.841659 -2.391885 8 8 0 -4.891710 0.516543 4.780666 9 48 0 -1.901045 1.808617 -2.476035 10 8 0 -4.363994 0.360985 7.016192 11 52 0 2.645951 1.041226 2.884991 12 52 0 -0.655398 -2.969066 2.538334 13 1 0 -2.969965 -1.060281 4.434080 14 52 0 -2.340570 1.866502 1.986757 15 1 0 -2.355554 -1.102211 6.118815 16 52 0 5.274467 -0.644278 -1.387089 17 1 0 -5.711665 0.944124 5.119888 18 52 0 3.652646 3.725942 -1.535521 19 48 0 2.593785 3.373829 1.213048 20 48 0 4.211306 -0.829520 1.371016 21 52 0 -2.736114 -4.043781 -2.189116 22 52 0 1.837289 -4.823457 -1.713773 23 52 0 -1.659659 4.673967 -2.166662 24 52 0 -4.674334 1.024584 -2.343449 25 48 0 1.616220 -4.013372 1.126720 26 48 0 -2.802177 -3.261141 0.659346 27 48 0 -4.430584 0.504879 0.565223 28 48 0 -1.404797 4.288823 0.740166 29 48 0 4.194885 -3.294838 -1.083156 30 48 0 1.115591 5.062530 -1.462251 31 52 0 4.384014 -3.674043 1.869896 32 52 0 0.943794 5.754457 1.457171 33 48 0 -4.556438 -1.830794 -1.980551 34 52 0 -5.473634 -2.136147 0.865762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112958 0.0111060 0.0080814 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3254.5906284579 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12135 LenP2D= 29825. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.130692380 A.U. after 14 cycles Convg = 0.5314D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12135 LenP2D= 29825. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000012736 0.000211550 0.000373584 2 16 0.000214858 0.000201687 -0.000450158 3 52 -0.000438875 -0.000377253 0.001542736 4 6 -0.000023218 -0.000574499 -0.000070158 5 48 -0.000503326 0.000103257 -0.000390406 6 6 -0.000407906 0.000364840 0.000678270 7 48 0.000348556 -0.000283630 -0.000356558 8 8 -0.000324803 -0.000066924 -0.000265544 9 48 0.000382084 0.000297589 -0.000343795 10 8 0.000136241 -0.000018339 -0.000285708 11 52 -0.000132064 -0.000073239 -0.000205460 12 52 0.000171096 -0.000141858 -0.000509581 13 1 0.000086881 0.000127295 -0.000194804 14 52 0.000201408 0.000676029 -0.000000369 15 1 0.000060094 -0.000051092 0.000121936 16 52 -0.000041422 -0.000127637 -0.000107604 17 1 0.000287012 0.000016853 0.000077560 18 52 -0.000048830 0.000078258 -0.000096544 19 48 -0.000159578 -0.000360925 0.000014135 20 48 -0.000064792 0.000242970 0.000107934 21 52 0.000090951 -0.000084838 -0.000024803 22 52 0.000009951 -0.000148181 -0.000153205 23 52 -0.000004404 0.000249546 -0.000030084 24 52 -0.000063657 0.000115115 -0.000072900 25 48 0.000178289 0.000035981 0.000336594 26 48 -0.000267001 -0.000285763 0.000104120 27 48 -0.000043332 -0.000354195 0.000446698 28 48 0.000256090 -0.000154870 0.000111700 29 48 0.000025446 0.000019645 -0.000302670 30 48 0.000092840 0.000056256 -0.000430616 31 52 -0.000081642 -0.000120813 0.000123665 32 52 -0.000149199 0.000155538 0.000382290 33 48 0.000110133 0.000141033 -0.000301809 34 52 0.000089383 0.000130616 0.000171555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542736 RMS 0.000289823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000550969 RMS 0.000146967 Search for a local minimum. Step number 40 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 DE= -6.26D-04 DEPred=-3.91D-04 R= 1.60D+00 SS= 1.41D+00 RLast= 6.27D-01 DXNew= 2.5227D+00 1.8797D+00 Trust test= 1.60D+00 RLast= 6.27D-01 DXMaxT set to 1.88D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00013 0.00211 0.00269 0.00509 0.00682 Eigenvalues --- 0.00934 0.01103 0.01182 0.01340 0.01382 Eigenvalues --- 0.01477 0.01550 0.01594 0.01833 0.02039 Eigenvalues --- 0.02171 0.02372 0.02567 0.02590 0.03039 Eigenvalues --- 0.03358 0.03595 0.03738 0.04121 0.04522 Eigenvalues --- 0.04978 0.05516 0.05730 0.05831 0.06005 Eigenvalues --- 0.06122 0.06283 0.06495 0.06552 0.06559 Eigenvalues --- 0.06625 0.06690 0.06833 0.06950 0.07019 Eigenvalues --- 0.07094 0.07177 0.07247 0.07283 0.07378 Eigenvalues --- 0.07560 0.07590 0.07626 0.07682 0.07741 Eigenvalues --- 0.07784 0.07891 0.08006 0.08044 0.08149 Eigenvalues --- 0.08342 0.08349 0.08403 0.08608 0.08787 Eigenvalues --- 0.08850 0.09413 0.09500 0.10011 0.10058 Eigenvalues --- 0.10335 0.10770 0.11040 0.11669 0.11962 Eigenvalues --- 0.12237 0.12404 0.13001 0.14098 0.14184 Eigenvalues --- 0.14364 0.15220 0.15911 0.16070 0.16272 Eigenvalues --- 0.16539 0.17139 0.17537 0.18171 0.19940 Eigenvalues --- 0.20815 0.23251 0.25516 0.27935 0.29127 Eigenvalues --- 0.33371 0.37306 0.38431 0.44082 0.56239 Eigenvalues --- 0.87004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-7.57827034D-05. Matrix for removal 1 Erem= -969.129735270678 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.68233 0.31767 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-7.91962612D-04 EMin= 1.29990383D-04 Iteration 1 RMS(Cart)= 0.05648945 RMS(Int)= 0.02463816 Iteration 2 RMS(Cart)= 0.02095481 RMS(Int)= 0.00837882 Iteration 3 RMS(Cart)= 0.01082120 RMS(Int)= 0.00146570 Iteration 4 RMS(Cart)= 0.00003656 RMS(Int)= 0.00146553 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00146553 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.23856 0.00036 -0.04099 -0.00905 -0.05004 5.18853 R2 9.76534 0.00055 0.13810 0.55321 0.69258 10.45792 R3 5.54569 -0.00033 -0.00207 -0.01507 -0.01804 5.52765 R4 5.57762 -0.00041 0.00433 -0.01070 -0.00708 5.57054 R5 5.86015 -0.00040 0.00675 0.02969 0.03601 5.89615 R6 3.61161 0.00002 0.00524 0.00060 0.00584 3.61745 R7 5.43130 -0.00047 -0.00509 -0.00092 -0.00283 5.42847 R8 5.42548 -0.00047 -0.00608 -0.00010 -0.00325 5.42223 R9 5.43861 -0.00054 -0.00786 0.00223 -0.00315 5.43545 R10 2.85226 -0.00012 -0.00036 0.00116 0.00080 2.85306 R11 2.06095 -0.00016 0.00012 0.00020 0.00032 2.06127 R12 2.06451 -0.00009 -0.00014 0.00023 0.00008 2.06459 R13 5.42616 -0.00006 -0.00342 0.00098 -0.00195 5.42421 R14 5.42990 -0.00004 -0.00177 -0.00049 -0.00159 5.42831 R15 2.63050 -0.00005 -0.00299 0.00234 -0.00065 2.62985 R16 2.33838 0.00029 0.00206 -0.00012 0.00194 2.34032 R17 5.43842 -0.00007 0.00011 0.00121 0.00178 5.44020 R18 5.42928 -0.00008 -0.00302 0.00259 0.00015 5.42943 R19 1.86138 -0.00021 -0.00005 0.00113 0.00108 1.86246 R20 5.46527 -0.00019 -0.00238 0.00358 0.00126 5.46653 R21 5.45192 -0.00002 -0.00117 0.00603 0.00497 5.45689 R22 5.42425 0.00007 0.00004 0.00654 0.00624 5.43050 R23 5.42524 0.00003 -0.00065 0.00376 0.00261 5.42785 R24 5.42568 0.00012 -0.00276 -0.00107 -0.00450 5.42118 R25 5.41945 0.00018 -0.00021 0.00523 0.00467 5.42412 R26 5.42550 0.00004 -0.00298 0.00006 -0.00297 5.42253 R27 5.44336 0.00012 -0.00141 -0.00665 -0.00813 5.43523 R28 5.59683 -0.00022 0.00155 -0.01136 -0.01030 5.58654 R29 5.43878 -0.00002 -0.00293 -0.00130 -0.00555 5.43323 R30 5.60577 -0.00029 -0.00233 -0.00776 -0.01023 5.59554 R31 5.42074 -0.00005 -0.00402 -0.00340 -0.00880 5.41194 R32 5.49305 -0.00028 0.00115 0.00205 0.00335 5.49640 R33 5.46717 -0.00012 0.00089 0.00236 0.00323 5.47040 R34 5.58369 -0.00017 -0.00256 -0.01112 -0.01389 5.56981 R35 5.42927 -0.00006 -0.00423 -0.00101 -0.00652 5.42275 R36 5.59739 -0.00029 0.00305 -0.00957 -0.00698 5.59042 R37 5.44182 -0.00003 -0.00376 -0.00052 -0.00558 5.43625 R38 5.56201 -0.00028 0.00283 -0.00311 -0.00037 5.56164 R39 5.46036 -0.00001 -0.00755 -0.00232 -0.01128 5.44907 R40 5.60261 -0.00039 0.00658 -0.01662 -0.01032 5.59229 R41 5.44385 0.00003 -0.00876 0.00102 -0.00907 5.43478 R42 5.45347 -0.00010 -0.00274 -0.00118 -0.00394 5.44953 R43 5.49156 -0.00022 0.00574 -0.00286 0.00278 5.49434 R44 5.39592 0.00003 0.00041 0.00109 0.00170 5.39762 R45 5.40411 -0.00022 -0.00449 -0.00403 -0.00833 5.39578 A1 2.53640 0.00006 -0.00996 -0.04574 -0.05526 2.48114 A2 1.87817 -0.00015 0.02247 0.04108 0.06407 1.94224 A3 1.86704 -0.00014 0.00715 0.00099 0.00569 1.87273 A4 1.17082 0.00017 0.00285 -0.00473 -0.00138 1.16944 A5 1.53675 0.00010 -0.01220 -0.00845 -0.02083 1.51592 A6 1.52516 0.00010 -0.01373 -0.00960 -0.02387 1.50130 A7 1.36573 -0.00011 -0.01241 -0.04041 -0.05200 1.31373 A8 2.17052 0.00015 -0.00454 0.01262 0.00720 2.17772 A9 2.03351 -0.00010 -0.00471 -0.02087 -0.02592 2.00760 A10 2.03517 -0.00001 -0.00544 -0.00928 -0.01573 2.01945 A11 1.83987 -0.00005 -0.00125 -0.00032 -0.00157 1.83830 A12 1.54152 -0.00019 -0.00272 -0.08039 -0.08296 1.45856 A13 1.54443 -0.00015 -0.00230 -0.08288 -0.08468 1.45975 A14 1.55193 0.00000 -0.00516 -0.06962 -0.07528 1.47665 A15 2.08100 -0.00008 0.00052 -0.00960 -0.02047 2.06053 A16 2.10577 -0.00001 0.00061 -0.00697 -0.01735 2.08842 A17 2.09321 0.00007 -0.00219 -0.00342 -0.01658 2.07664 A18 1.93048 0.00050 0.00347 -0.00432 -0.00085 1.92963 A19 1.91080 -0.00003 -0.00174 0.00037 -0.00135 1.90946 A20 1.84981 -0.00032 -0.00307 0.00450 0.00143 1.85124 A21 1.93310 -0.00005 0.00167 -0.00095 0.00073 1.93383 A22 1.90939 -0.00006 -0.00010 0.00103 0.00092 1.91031 A23 1.92864 -0.00006 -0.00044 -0.00045 -0.00087 1.92776 A24 2.17331 0.00013 -0.00080 0.01887 0.01930 2.19262 A25 2.16101 0.00010 -0.00142 0.01279 0.01237 2.17338 A26 1.89458 -0.00023 -0.00154 -0.00881 -0.01385 1.88073 A27 1.94256 0.00051 0.00506 -0.00150 0.00356 1.94612 A28 2.20930 -0.00037 -0.00518 0.00188 -0.00330 2.20600 A29 2.13130 -0.00014 0.00012 -0.00036 -0.00024 2.13106 A30 2.16169 -0.00002 0.00038 0.01179 0.01291 2.17461 A31 2.17886 0.00011 0.00011 0.01926 0.02027 2.19913 A32 1.89152 -0.00008 -0.00386 -0.00663 -0.01399 1.87753 A33 1.92880 -0.00015 0.00096 -0.00126 -0.00031 1.92850 A34 2.16193 -0.00001 -0.00022 0.00921 0.00944 2.17137 A35 2.18005 0.00006 0.00219 0.00967 0.01229 2.19234 A36 1.92257 -0.00005 -0.00328 -0.00276 -0.00976 1.91281 A37 1.84560 -0.00001 0.00252 0.00760 0.00951 1.85511 A38 1.80329 -0.00012 0.00538 -0.00250 0.00304 1.80633 A39 1.80521 0.00005 -0.00720 -0.00563 -0.01299 1.79222 A40 1.80606 -0.00011 0.00651 0.00203 0.00889 1.81495 A41 1.87566 -0.00008 0.00727 0.00343 0.01033 1.88599 A42 1.80605 0.00000 -0.00551 -0.00154 -0.00737 1.79868 A43 1.93951 0.00015 0.00445 0.03029 0.03420 1.97371 A44 1.98137 0.00007 0.00757 0.03526 0.04180 2.02317 A45 2.00538 -0.00019 -0.00145 0.00023 -0.00366 2.00172 A46 1.55022 0.00014 0.00426 0.00855 0.01366 1.56387 A47 1.82453 0.00000 0.00138 0.00100 0.00164 1.82617 A48 1.27595 -0.00010 -0.00085 0.00207 0.00108 1.27703 A49 1.55549 0.00011 0.00538 0.01311 0.01936 1.57485 A50 1.82665 0.00002 0.00139 0.00154 0.00237 1.82901 A51 1.28277 -0.00010 -0.00275 0.00405 0.00108 1.28385 A52 2.25192 -0.00010 0.00462 -0.00297 0.00075 2.25268 A53 2.24842 0.00028 0.00083 0.00964 0.01099 2.25941 A54 1.75505 -0.00017 -0.00295 -0.00321 -0.00600 1.74905 A55 2.27321 -0.00013 0.00636 0.00679 0.01250 2.28571 A56 2.19234 0.00015 -0.00310 -0.00460 -0.00701 2.18533 A57 1.77282 -0.00003 -0.00057 -0.00090 -0.00151 1.77131 A58 1.54833 0.00008 0.00567 0.00853 0.01496 1.56329 A59 1.83102 0.00004 0.00163 -0.00170 -0.00065 1.83037 A60 1.27848 -0.00003 -0.00065 0.00206 0.00122 1.27970 A61 1.55740 0.00013 0.00596 0.00957 0.01645 1.57385 A62 1.81924 0.00004 0.00062 0.00046 0.00044 1.81968 A63 1.27231 -0.00009 -0.00243 0.00021 -0.00263 1.26968 A64 1.55402 0.00009 0.00398 0.01082 0.01532 1.56935 A65 1.81262 0.00014 0.00041 -0.00210 -0.00245 1.81017 A66 1.25946 -0.00019 -0.00371 -0.00098 -0.00467 1.25479 A67 1.58449 -0.00009 0.00941 0.00103 0.01093 1.59542 A68 1.80885 -0.00005 0.00075 -0.00301 -0.00315 1.80570 A69 1.26537 -0.00009 0.00051 -0.00009 0.00037 1.26574 A70 2.25236 -0.00005 0.00233 0.00190 0.00350 2.25587 A71 2.20116 0.00008 -0.00221 -0.00601 -0.00770 2.19347 A72 1.77985 -0.00003 0.00178 0.00274 0.00474 1.78459 A73 2.26772 -0.00005 0.00481 -0.00160 0.00255 2.27027 A74 2.21703 0.00016 -0.00290 0.00314 0.00089 2.21792 A75 1.76356 -0.00010 -0.00082 0.00077 -0.00017 1.76338 A76 2.05158 0.00020 -0.00395 -0.00340 -0.00758 2.04400 A77 2.28162 -0.00013 0.00391 -0.02164 -0.01781 2.26381 A78 1.80839 -0.00007 -0.00214 0.00441 0.00175 1.81014 A79 2.10519 -0.00004 0.00343 -0.01912 -0.01581 2.08938 A80 2.20096 0.00017 -0.00312 -0.00487 -0.00812 2.19285 A81 1.82520 -0.00011 -0.00118 0.00401 0.00239 1.82759 A82 2.45409 -0.00018 -0.00150 -0.00341 -0.00718 2.44691 A83 2.46640 -0.00026 -0.00216 0.00117 -0.00310 2.46330 A84 1.58474 -0.00009 -0.00429 0.00351 -0.00189 1.58285 A85 1.59618 -0.00017 -0.00267 -0.00155 -0.00505 1.59113 A86 2.46587 -0.00010 -0.00200 0.00243 -0.00162 2.46425 A87 1.58558 -0.00005 -0.00250 0.01136 0.00797 1.59355 D1 1.64391 -0.00001 -0.01911 -0.06074 -0.07861 1.56531 D2 -2.66123 -0.00001 -0.01556 -0.05174 -0.06834 -2.72957 D3 -0.29234 -0.00004 0.00378 -0.00327 0.00059 -0.29175 D4 1.66756 0.00002 -0.00400 -0.01452 -0.01881 1.64875 D5 2.11771 0.00002 0.01435 0.04013 0.05353 2.17124 D6 -2.08315 -0.00005 0.01515 0.03828 0.05280 -2.03035 D7 0.01094 0.00002 0.01332 0.04080 0.05338 0.06432 D8 0.04298 0.00010 -0.00094 0.00996 0.00847 0.05145 D9 2.12530 0.00003 -0.00015 0.00811 0.00774 2.13304 D10 -2.06379 0.00010 -0.00198 0.01063 0.00832 -2.05547 D11 -2.13054 -0.00004 0.00068 -0.00407 -0.00314 -2.13368 D12 -0.04822 -0.00010 0.00147 -0.00592 -0.00387 -0.05209 D13 2.04587 -0.00003 -0.00036 -0.00340 -0.00328 2.04259 D14 2.09547 -0.00001 -0.00013 -0.00349 -0.00364 2.09183 D15 -2.10540 -0.00008 0.00067 -0.00535 -0.00437 -2.10977 D16 -0.01130 -0.00001 -0.00116 -0.00283 -0.00379 -0.01509 D17 -1.67139 -0.00013 0.00710 0.03181 0.03919 -1.63220 D18 2.72080 -0.00014 0.01207 0.03630 0.04900 2.76980 D19 0.92019 -0.00007 -0.00112 -0.00652 -0.00715 0.91304 D20 -0.97080 -0.00008 0.00385 -0.00203 0.00266 -0.96814 D21 2.41233 0.00011 -0.02553 -0.02512 -0.05161 2.36072 D22 0.52133 0.00010 -0.02055 -0.02062 -0.04180 0.47953 D23 -0.40341 -0.00002 0.01838 0.04016 0.05733 -0.34607 D24 -2.29441 -0.00003 0.02336 0.04466 0.06714 -2.22726 D25 -2.71333 0.00010 -0.01634 -0.05186 -0.06835 -2.78168 D26 1.66625 0.00017 -0.01575 -0.05224 -0.06773 1.59852 D27 0.98911 0.00003 -0.00134 0.00376 0.00178 0.99089 D28 -0.91450 0.00011 -0.00075 0.00338 0.00240 -0.91210 D29 -0.50912 -0.00015 0.02224 0.02185 0.04474 -0.46438 D30 -2.41273 -0.00008 0.02283 0.02147 0.04536 -2.36737 D31 2.30634 -0.00003 -0.02154 -0.04544 -0.06654 2.23979 D32 0.40273 0.00004 -0.02094 -0.04582 -0.06592 0.33681 D33 -1.95988 -0.00007 0.01708 0.05423 0.07365 -1.88622 D34 2.03105 -0.00001 0.00777 -0.00559 0.00278 2.03383 D35 1.16798 -0.00009 0.00759 0.02635 0.03450 1.20248 D36 -1.12428 -0.00003 -0.00172 -0.03347 -0.03637 -1.16065 D37 2.59568 0.00000 -0.01171 0.00092 -0.00881 2.58688 D38 0.30342 0.00006 -0.02102 -0.05890 -0.07968 0.22374 D39 -0.24587 -0.00015 0.02850 0.05658 0.08529 -0.16059 D40 -2.53813 -0.00010 0.01919 -0.00324 0.01441 -2.52372 D41 -2.53381 -0.00008 -0.02934 -0.05909 -0.08843 -2.62224 D42 -0.39889 0.00017 -0.02612 -0.06287 -0.08897 -0.48786 D43 1.68148 -0.00010 -0.02923 -0.06066 -0.08991 1.59158 D44 1.35607 -0.00006 -0.00479 0.03518 0.03181 1.38789 D45 -1.39720 -0.00005 0.00780 -0.04188 -0.03406 -1.43126 D46 -0.16809 0.00021 -0.00058 0.17488 0.17273 0.00464 D47 -2.92136 0.00023 0.01201 0.09782 0.10685 -2.81451 D48 2.88757 -0.00018 -0.01246 -0.09324 -0.10280 2.78477 D49 0.13429 -0.00016 0.00013 -0.17030 -0.16868 -0.03438 D50 1.41308 0.00008 -0.00693 0.04533 0.03856 1.45164 D51 -1.35068 0.00008 0.00533 -0.04058 -0.03660 -1.38728 D52 2.93554 -0.00021 -0.01138 -0.09292 -0.10136 2.83418 D53 0.17178 -0.00022 0.00089 -0.17884 -0.17651 -0.00473 D54 -0.12075 0.00018 0.00021 0.17341 0.17231 0.05156 D55 -2.88451 0.00018 0.01248 0.08749 0.09716 -2.78735 D56 1.48077 -0.00003 -0.00087 0.04502 0.04460 1.52536 D57 -1.43402 -0.00006 0.00708 -0.05157 -0.04529 -1.47931 D58 -0.04480 0.00019 0.00541 0.17958 0.18363 0.13884 D59 -2.95958 0.00016 0.01336 0.08298 0.09374 -2.86584 D60 3.01026 -0.00021 -0.00636 -0.09071 -0.09462 2.91563 D61 0.09547 -0.00025 0.00159 -0.18731 -0.18452 -0.08904 D62 1.52630 0.00010 -0.00913 0.01624 0.00710 1.53340 D63 -1.62333 0.00022 -0.00840 0.01908 0.01067 -1.61266 D64 -0.59552 -0.00017 -0.01045 0.01932 0.00888 -0.58664 D65 2.53804 -0.00005 -0.00972 0.02216 0.01245 2.55049 D66 -2.72562 -0.00003 -0.01093 0.01982 0.00889 -2.71673 D67 0.40794 0.00010 -0.01020 0.02266 0.01246 0.42040 D68 -1.26662 -0.00007 0.00069 -0.08685 -0.08692 -1.35353 D69 -0.00640 -0.00013 0.00087 -0.08242 -0.08217 -0.08856 D70 1.53675 -0.00003 -0.01028 -0.01654 -0.02637 1.51037 D71 2.79697 -0.00009 -0.01011 -0.01211 -0.02162 2.77534 D72 1.24262 0.00006 -0.00285 0.07983 0.07744 1.32006 D73 -0.02594 0.00013 -0.00136 0.07213 0.07117 0.04523 D74 -1.56367 0.00001 0.00787 0.00864 0.01600 -1.54767 D75 -2.83223 0.00009 0.00935 0.00094 0.00973 -2.82250 D76 -3.12526 0.00023 0.00635 0.00374 0.01009 -3.11517 D77 0.02395 0.00011 0.00568 0.00103 0.00672 0.03067 D78 -1.26972 -0.00009 -0.00021 -0.08460 -0.08532 -1.35505 D79 -0.00810 -0.00010 0.00058 -0.07983 -0.07975 -0.08784 D80 1.54714 -0.00005 -0.01009 -0.00647 -0.01633 1.53081 D81 2.80877 -0.00007 -0.00931 -0.00170 -0.01075 2.79802 D82 1.25971 0.00007 -0.00225 0.09106 0.08940 1.34910 D83 0.00076 0.00013 -0.00128 0.08830 0.08774 0.08850 D84 -1.55318 0.00006 0.00770 0.01378 0.02101 -1.53217 D85 -2.81213 0.00012 0.00867 0.01102 0.01936 -2.79278 D86 -1.36448 0.00001 -0.00510 -0.08940 -0.09519 -1.45966 D87 -0.11909 -0.00017 -0.00793 -0.08732 -0.09577 -0.21486 D88 1.57939 0.00005 -0.01140 -0.00399 -0.01552 1.56387 D89 2.82478 -0.00013 -0.01422 -0.00191 -0.01610 2.80868 D90 1.30966 0.00010 -0.00047 0.10044 0.10068 1.41033 D91 0.04999 0.00021 -0.00328 0.10008 0.09741 0.14741 D92 -1.63171 0.00006 0.00629 0.01403 0.02027 -1.61144 D93 -2.89138 0.00018 0.00347 0.01368 0.01700 -2.87437 D94 -1.79380 0.00006 -0.01647 -0.01156 -0.02731 -1.82111 D95 1.04660 0.00008 -0.00238 0.00634 0.00431 1.05091 D96 0.09582 -0.00006 -0.01247 -0.01379 -0.02568 0.07013 D97 2.93622 -0.00004 0.00162 0.00411 0.00593 2.94215 D98 1.79821 0.00000 0.01265 0.01364 0.02538 1.82359 D99 -0.96592 0.00000 0.00123 0.00868 0.00924 -0.95668 D100 -0.12296 0.00003 0.01062 0.00817 0.01849 -0.10447 D101 -2.88709 0.00003 -0.00080 0.00322 0.00235 -2.88474 D102 -1.80887 0.00005 -0.01346 -0.01028 -0.02295 -1.83182 D103 0.93715 0.00007 -0.00556 -0.01506 -0.02000 0.91715 D104 0.14617 -0.00008 -0.00525 -0.00638 -0.01119 0.13498 D105 2.89219 -0.00005 0.00266 -0.01115 -0.00824 2.88395 D106 1.75614 -0.00003 0.01014 0.01863 0.02834 1.78449 D107 -1.05004 -0.00006 0.00507 0.00760 0.01260 -1.03744 D108 -0.14748 0.00012 0.00263 0.01577 0.01783 -0.12964 D109 -2.95366 0.00010 -0.00244 0.00474 0.00209 -2.95157 D110 -1.87750 0.00002 -0.01297 -0.01861 -0.03155 -1.90905 D111 0.61954 0.00002 -0.01864 -0.05881 -0.07682 0.54272 D112 0.40233 0.00010 0.00098 0.06050 0.06165 0.46399 D113 2.89937 0.00010 -0.00469 0.02029 0.01638 2.91575 D114 1.81392 0.00006 0.00856 0.02294 0.03211 1.84603 D115 -0.67363 0.00005 0.01051 0.06081 0.07157 -0.60206 D116 -0.44545 -0.00006 -0.00411 -0.05510 -0.05927 -0.50472 D117 -2.93300 -0.00006 -0.00216 -0.01723 -0.01980 -2.95280 D118 -0.53535 -0.00011 -0.00600 -0.00629 -0.01375 -0.54911 D119 2.29541 -0.00008 0.00267 -0.00328 -0.00210 2.29330 D120 -2.37814 -0.00008 -0.00616 -0.00438 -0.01102 -2.38916 D121 0.45262 -0.00005 0.00251 -0.00137 0.00063 0.45325 D122 0.26897 0.00002 -0.00270 -0.01092 -0.01422 0.25475 D123 1.73862 0.00015 0.00122 -0.00137 0.00037 1.73898 D124 0.57634 0.00017 0.00900 0.01512 0.02546 0.60180 D125 -2.32793 0.00009 -0.00225 -0.00083 -0.00136 -2.32930 D126 2.41898 0.00016 0.00901 0.01226 0.02187 2.44085 D127 -0.48529 0.00008 -0.00223 -0.00370 -0.00495 -0.49025 D128 -0.24289 -0.00009 -0.00297 0.02302 0.02041 -0.22248 D129 -1.71954 -0.00018 -0.00755 0.00816 -0.00010 -1.71964 D130 -1.21481 0.00016 -0.00824 -0.01204 -0.02038 -1.23519 D131 1.69015 0.00017 0.00361 0.00141 0.00458 1.69473 D132 1.16802 -0.00008 0.00912 0.00744 0.01664 1.18466 D133 -1.68232 -0.00005 -0.00104 0.00192 0.00129 -1.68103 D134 -0.53362 -0.00014 -0.00163 -0.01723 -0.02025 -0.55387 D135 2.33692 -0.00007 0.00188 -0.00782 -0.00750 2.32942 D136 -2.38356 -0.00015 -0.00160 -0.01250 -0.01471 -2.39827 D137 0.48698 -0.00009 0.00191 -0.00309 -0.00196 0.48502 D138 0.24334 0.00008 -0.00459 -0.00371 -0.00871 0.23463 D139 1.70954 0.00015 0.00084 0.00674 0.00810 1.71764 D140 0.53516 0.00007 0.00606 0.00253 0.01000 0.54516 D141 -2.28259 0.00002 0.00032 0.00804 0.00983 -2.27276 D142 2.37045 0.00007 0.00499 -0.00009 0.00540 2.37585 D143 -0.44731 0.00003 -0.00075 0.00542 0.00523 -0.44207 D144 -0.26608 -0.00003 0.00292 0.00830 0.01185 -0.25423 D145 -1.74423 -0.00013 -0.00265 -0.00198 -0.00510 -1.74933 D146 -0.35954 0.00003 0.00124 0.02432 0.02400 -0.33554 D147 2.24932 0.00013 -0.00142 -0.00751 -0.01028 2.23904 D148 -2.19025 -0.00011 0.00181 0.03009 0.03132 -2.15893 D149 0.41860 -0.00001 -0.00085 -0.00174 -0.00296 0.41565 D150 0.31242 0.00011 0.00739 -0.01656 -0.00980 0.30262 D151 1.78554 0.00011 0.01055 -0.00435 0.00642 1.79196 D152 0.41239 -0.00007 0.00171 -0.03053 -0.02722 0.38517 D153 -2.24162 -0.00002 0.00358 0.00828 0.01338 -2.22824 D154 2.22860 -0.00008 -0.00051 -0.03402 -0.03404 2.19456 D155 -0.42541 -0.00003 0.00136 0.00479 0.00656 -0.41885 D156 -0.26216 -0.00013 0.00596 -0.00531 0.00123 -0.26093 D157 -1.77118 -0.00002 -0.00409 -0.00739 -0.01171 -1.78289 D158 -1.15225 0.00007 -0.00637 -0.00153 -0.00781 -1.16006 D159 1.67845 0.00008 0.00018 -0.00490 -0.00496 1.67349 D160 1.17525 0.00001 0.00189 0.01622 0.01788 1.19313 D161 -1.70625 -0.00001 -0.00305 0.00820 0.00530 -1.70095 D162 -0.91830 0.00015 0.00301 0.03026 0.03290 -0.88540 D163 1.64317 0.00023 -0.00296 -0.00665 -0.00951 1.63366 D164 0.92989 -0.00029 -0.00015 -0.03911 -0.03916 0.89073 D165 -1.64009 -0.00030 -0.00004 0.00062 0.00063 -1.63946 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.464525 0.001800 NO RMS Displacement 0.053075 0.001200 NO Predicted change in Energy=-6.209769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.539190 0.653378 0.535987 2 16 0 0.943448 -0.383096 -1.935734 3 52 0 0.642557 -0.139184 5.939140 4 6 0 -0.668972 0.495044 -2.477409 5 48 0 3.511469 -0.176584 6.080203 6 6 0 -1.486489 -0.403349 -3.374057 7 48 0 -0.667353 2.408056 5.769731 8 8 0 -2.338172 -1.220986 -2.637297 9 48 0 -0.771090 -2.493050 5.082328 10 8 0 -1.444509 -0.441695 -4.611194 11 52 0 4.390588 0.396514 1.135807 12 52 0 -0.028232 3.130236 0.848864 13 1 0 -1.239462 0.782799 -1.593369 14 52 0 -0.086501 -2.005362 0.688702 15 1 0 -0.357851 1.380921 -3.036033 16 52 0 5.215880 2.132960 6.078096 17 1 0 -2.846525 -1.817374 -3.235002 18 52 0 5.140674 -2.468292 5.492632 19 48 0 4.689214 -2.061268 2.594663 20 48 0 4.832227 2.387997 3.157945 21 52 0 -3.385355 2.793915 4.902998 22 52 0 0.626060 4.973383 5.737193 23 52 0 0.463654 -5.071572 4.641074 24 52 0 -3.529017 -2.581542 4.231086 25 48 0 1.362141 4.576395 2.899546 26 48 0 -2.518324 2.454569 2.106508 27 48 0 -2.802391 -1.616796 1.529453 28 48 0 1.250522 -4.226717 1.933890 29 48 0 3.433585 4.350538 5.663104 30 48 0 3.287967 -4.490887 4.668994 31 52 0 4.178402 5.196677 2.905446 32 52 0 4.047720 -4.780437 1.785734 33 48 0 -4.271044 0.192713 4.076020 34 52 0 -4.539012 0.613094 1.116948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.745650 0.000000 3 Te 5.534091 7.884394 0.000000 4 C 3.739199 1.914272 8.541701 0.000000 5 Cd 5.942815 8.419776 2.872622 9.547769 0.000000 6 C 5.055675 2.823787 9.557105 1.509775 10.696449 7 Cd 5.944729 8.352210 2.869320 8.466106 4.923344 8 O 5.349478 3.458797 9.143867 2.399282 10.550065 9 Cd 5.992212 7.526270 2.876319 8.129499 4.970119 10 O 6.049390 3.586622 10.759038 2.456008 11.787195 11 Te 2.925104 4.682407 6.116103 6.218054 5.054536 12 Te 2.947801 4.587118 6.086869 4.291723 7.129618 13 H 3.503115 2.498323 7.818615 1.090775 9.076093 14 Te 3.120111 3.252724 5.619719 4.076220 6.734842 15 H 4.109429 2.452710 9.157797 1.092535 10.025129 16 Te 6.813383 9.423677 5.108545 10.512418 2.870368 17 H 6.289632 4.255484 9.957655 3.265419 11.396900 18 Te 6.876324 8.783244 5.084994 10.298296 2.872537 19 Cd 4.640054 6.113226 5.590650 7.808380 4.133775 20 Cd 4.552763 6.981914 5.628056 8.099610 4.106223 21 Te 6.921259 8.694837 5.089276 8.193532 7.601044 22 Te 6.822667 9.363035 5.116580 9.445228 5.913155 23 Te 7.126258 8.091132 5.103473 9.107296 5.943162 24 Te 7.057279 7.928795 5.126850 7.915122 7.666257 25 Cd 4.583429 6.939149 5.656290 7.049432 6.109583 26 Cd 4.708954 6.031246 5.604265 5.317155 7.685807 27 Cd 4.998999 5.249843 5.787602 5.006625 7.915072 28 Cd 5.084564 5.462757 5.754961 6.740849 6.221525 29 Cd 6.598867 9.292492 5.293735 9.897665 4.546963 30 Cd 6.826671 8.123618 5.248694 9.570160 4.544741 31 Te 5.763796 8.064479 7.083566 8.635828 6.276608 32 Te 6.113995 6.543886 7.098391 8.261493 6.318662 33 Cd 6.819301 7.978952 5.265439 7.484235 8.044914 34 Te 6.106036 6.353631 7.118154 5.283044 9.490403 6 7 8 9 10 6 C 0.000000 7 Cd 9.601242 0.000000 8 O 1.391657 9.308045 0.000000 9 Cd 8.740085 4.950164 7.979129 0.000000 10 O 1.238443 10.792992 2.302650 9.931058 0.000000 11 Te 7.451086 7.148589 7.882185 7.111085 8.232799 12 Te 5.696121 5.014474 6.035087 7.077811 6.676584 13 H 2.153792 7.562011 2.512390 7.450871 3.263235 14 Te 4.586112 6.755184 4.092376 4.473304 5.690180 15 H 2.138154 8.870867 3.294022 9.004787 2.642705 16 Te 11.861610 5.897728 12.011275 7.631207 12.854982 17 H 1.966850 10.182744 0.985572 8.598950 2.398342 18 Te 11.260614 7.588724 11.116863 5.926036 12.229433 19 Cd 8.747206 7.664772 8.801343 6.015798 9.600518 20 Cd 9.507093 6.088284 9.900717 7.676263 10.380948 21 Te 9.074019 2.878827 8.606513 5.900724 10.235034 22 Te 10.788280 2.873130 10.830003 7.624205 11.861680 23 Te 9.478273 7.648391 8.697811 2.892762 10.520518 24 Te 8.170351 5.954212 7.102388 2.887664 9.333276 25 Cd 8.501213 4.130194 8.829415 7.700147 9.458844 26 Cd 6.266496 4.104566 6.003819 6.032186 7.393845 27 Cd 5.220006 6.223968 4.211172 4.185323 6.397832 28 Cd 7.091098 7.900135 6.542850 4.123733 8.026687 29 Cd 11.334762 4.538975 11.543471 8.053030 12.341900 30 Cd 10.207549 8.028176 9.784047 4.542922 11.176501 31 Te 10.143147 6.281869 10.694585 9.400435 10.950263 32 Te 8.741270 9.475157 8.544736 6.270614 9.482086 33 Cd 7.975756 4.556643 7.127634 4.525004 9.157482 34 Te 5.524507 6.313480 4.722489 6.290438 6.595464 11 12 13 14 15 11 Te 0.000000 12 Te 5.203993 0.000000 13 H 6.268579 3.597505 0.000000 14 Te 5.100317 5.138426 3.782990 0.000000 15 H 6.396951 4.273310 1.793395 5.041249 0.000000 16 Te 5.303072 7.472626 10.116608 8.618962 10.709780 17 H 8.739627 7.007109 3.469655 4.800889 4.057360 18 Te 5.267985 8.923323 10.074082 7.114450 10.853033 19 Cd 2.873696 7.228681 7.795994 5.142301 8.308204 20 Cd 2.872297 5.432019 7.875090 7.042204 8.143492 21 Te 8.966858 5.274409 7.131075 7.188587 8.613393 22 Te 7.502809 5.265078 8.647445 8.642794 9.531178 23 Te 7.589972 9.049445 8.720237 5.032449 10.062181 24 Te 9.009424 7.504621 7.105289 4.973066 8.863883 25 Cd 5.454692 2.868764 6.430085 7.092667 6.957048 26 Cd 7.273989 2.870322 4.256688 5.273986 5.680325 27 Cd 7.479794 5.540169 4.237077 2.869478 5.983790 28 Cd 5.645460 7.545678 6.613382 2.876202 7.663719 29 Cd 6.086589 6.053943 9.339300 8.805290 9.943269 30 Cd 6.130732 9.147245 9.355564 5.779930 10.350727 31 Te 5.120371 5.118152 8.311132 8.658678 8.392780 32 Te 5.228842 8.948177 8.385835 5.098657 8.978909 33 Cd 9.149331 6.086463 6.456056 5.815141 8.204036 34 Te 8.932246 5.172525 4.273365 5.183104 5.942972 16 17 18 19 20 16 Te 0.000000 17 H 12.936047 0.000000 18 Te 4.638959 11.848655 0.000000 19 Cd 5.477520 9.530574 2.961032 0.000000 20 Cd 2.956267 10.840578 5.397170 4.487058 0.000000 21 Te 8.706260 9.369171 10.036516 9.700509 8.410626 22 Te 5.408388 11.775972 8.707472 8.710397 5.570330 23 Te 8.749512 9.142191 5.420031 5.577193 8.770933 24 Te 10.105008 7.536061 8.761727 8.395706 9.785619 25 Cd 5.561013 9.809476 8.404107 7.431079 4.110639 26 Cd 8.700279 6.847550 9.713940 8.519371 7.425668 27 Cd 9.952060 4.768879 8.917629 7.579998 8.773696 28 Cd 8.564111 7.021978 5.557876 4.117086 7.621113 29 Cd 2.875143 12.516357 7.031333 7.218253 3.476145 30 Cd 7.041148 10.356294 2.863878 3.488466 7.210205 31 Te 4.530831 11.672687 8.146855 7.282532 2.894810 32 Te 8.220951 9.028740 4.503516 2.908567 7.340631 33 Cd 9.888104 7.714969 9.882721 9.357407 9.409127 34 Te 11.049023 5.264138 11.060645 9.720906 9.753772 21 22 23 24 25 21 Te 0.000000 22 Te 4.640842 0.000000 23 Te 8.760671 10.105888 0.000000 24 Te 5.419192 8.752709 4.723320 0.000000 25 Cd 5.452502 2.958320 9.844971 8.771117 0.000000 26 Cd 2.947415 5.423417 8.482866 5.558574 4.493224 27 Cd 5.583460 8.537553 5.681963 2.959315 7.587891 28 Cd 8.921672 9.974813 2.943091 5.552269 8.856621 29 Cd 7.035537 2.876738 9.931827 9.928858 3.461090 30 Cd 9.882122 9.889348 2.883525 7.092857 9.436915 31 Te 8.183758 4.548382 11.056612 11.030064 2.883767 32 Te 11.060685 11.066110 4.591651 8.259651 9.798123 33 Cd 2.869598 7.042438 7.102770 2.875959 7.234192 34 Te 4.518969 8.187598 8.352338 4.574238 7.328644 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.121856 0.000000 28 Cd 7.672912 4.837495 0.000000 29 Cd 7.188136 9.569929 9.604275 0.000000 30 Cd 9.408439 7.430315 3.420784 8.898329 0.000000 31 Te 7.280357 9.851306 9.915481 2.979157 9.886955 32 Te 9.775538 7.549724 2.855324 9.939108 2.995706 33 Cd 3.473759 3.451995 7.389707 8.897621 8.912148 34 Te 2.907480 2.856295 7.590116 9.909507 9.996462 31 32 33 34 31 Te 0.000000 32 Te 10.040599 0.000000 33 Cd 9.889542 9.958889 0.000000 34 Te 10.010058 10.162157 3.000773 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.042354 -0.124418 2.872282 2 16 0 -1.619276 0.717449 4.956310 3 52 0 0.356358 0.027779 -2.645328 4 6 0 -2.898982 -0.681609 5.219796 5 48 0 2.947345 1.144184 -2.104603 6 6 0 -4.193666 -0.121500 5.757840 7 48 0 0.039734 -2.815703 -2.427722 8 8 0 -5.042634 0.278391 4.730198 9 48 0 -1.975447 1.705189 -2.496358 10 8 0 -4.508777 -0.015135 6.950792 11 52 0 2.581065 1.167778 2.936589 12 52 0 -0.481973 -3.021964 2.555272 13 1 0 -3.065036 -1.203235 4.276333 14 52 0 -2.394945 1.709452 1.957230 15 1 0 -2.460450 -1.357512 5.957684 16 52 0 5.288068 -0.343794 -1.365719 17 1 0 -5.872060 0.663349 5.097911 18 52 0 3.432430 3.906256 -1.482414 19 48 0 2.378411 3.487696 1.252830 20 48 0 4.234833 -0.595182 1.385102 21 52 0 -2.491914 -4.164658 -2.185380 22 52 0 2.095073 -4.694608 -1.720491 23 52 0 -1.904484 4.576223 -2.149669 24 52 0 -4.706376 0.778805 -2.346555 25 48 0 1.835100 -3.922364 1.123400 26 48 0 -2.603108 -3.397851 0.658368 27 48 0 -4.455745 0.282881 0.560125 28 48 0 -1.643919 4.214200 0.759425 29 48 0 4.365063 -3.050844 -1.071797 30 48 0 0.834286 5.109500 -1.422020 31 52 0 4.574643 -3.427759 1.875980 32 52 0 0.620992 5.793454 1.486755 33 48 0 -4.430917 -2.059742 -1.975181 34 52 0 -5.332868 -2.418335 0.864279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112683 0.0110777 0.0081139 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3252.7992122287 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12128 LenP2D= 29802. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.131633883 A.U. after 14 cycles Convg = 0.9202D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12128 LenP2D= 29802. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000527343 0.000481443 0.001251173 2 16 -0.000354979 -0.000196761 -0.001284774 3 52 -0.000566031 -0.000429328 0.002415414 4 6 0.000375479 -0.000145149 0.000152957 5 48 -0.000708203 0.000099902 -0.000742998 6 6 0.000404179 0.000123372 -0.000614758 7 48 0.000403511 -0.000345964 -0.000692758 8 8 -0.000222549 -0.000320236 -0.000246061 9 48 0.000322173 0.000336032 -0.000656944 10 8 -0.000105076 0.000020288 0.001023674 11 52 0.000252280 -0.000274570 -0.000108696 12 52 -0.000144419 0.000069733 -0.000503187 13 1 -0.000022545 -0.000084709 -0.000273473 14 52 0.000038357 0.000663519 0.000101516 15 1 -0.000130120 -0.000236518 0.000026146 16 52 0.000202685 -0.000238097 -0.000008540 17 1 0.000390742 0.000486238 0.000330751 18 52 0.000242619 0.000223123 0.000167757 19 48 -0.000020596 -0.000316322 -0.000308900 20 48 -0.000036636 0.000493501 -0.000152851 21 52 0.000024524 0.000114730 0.000268420 22 52 -0.000000398 0.000046563 -0.000093689 23 52 -0.000254492 0.000046350 -0.000156143 24 52 0.000008831 -0.000328773 0.000050040 25 48 -0.000014378 0.000030398 0.000142267 26 48 0.000037901 -0.000337645 -0.000318728 27 48 -0.000098499 -0.000039701 0.000315390 28 48 -0.000023956 -0.000322400 0.000159343 29 48 0.000116979 0.000214154 0.000026982 30 48 0.000302691 -0.000241312 0.000278270 31 52 0.000124770 -0.000023108 0.000019139 32 52 0.000209161 0.000051404 -0.000347280 33 48 -0.000187839 0.000258124 -0.000007271 34 52 -0.000038824 0.000121722 -0.000212187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415414 RMS 0.000424323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001026051 RMS 0.000199719 Search for a local minimum. Step number 41 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 40 41 DE= -9.42D-04 DEPred=-6.21D-04 R= 1.52D+00 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 3.1612D+00 3.0293D+00 Trust test= 1.52D+00 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 ITU= 0 Eigenvalues --- -0.03488 0.00001 0.00211 0.00269 0.00604 Eigenvalues --- 0.00876 0.01042 0.01136 0.01230 0.01359 Eigenvalues --- 0.01367 0.01508 0.01587 0.01828 0.01950 Eigenvalues --- 0.02091 0.02299 0.02521 0.02605 0.02728 Eigenvalues --- 0.03084 0.03481 0.03716 0.03932 0.04097 Eigenvalues --- 0.04975 0.05114 0.05677 0.05724 0.05838 Eigenvalues --- 0.06026 0.06201 0.06465 0.06534 0.06540 Eigenvalues --- 0.06612 0.06678 0.06821 0.06905 0.06990 Eigenvalues --- 0.07015 0.07119 0.07232 0.07259 0.07306 Eigenvalues --- 0.07512 0.07553 0.07608 0.07662 0.07722 Eigenvalues --- 0.07767 0.07871 0.07883 0.07991 0.08137 Eigenvalues --- 0.08297 0.08349 0.08379 0.08614 0.08776 Eigenvalues --- 0.08871 0.09276 0.09426 0.09740 0.10079 Eigenvalues --- 0.10117 0.10502 0.10797 0.11112 0.11829 Eigenvalues --- 0.12117 0.12358 0.12875 0.14052 0.14167 Eigenvalues --- 0.14319 0.14659 0.15830 0.15965 0.16125 Eigenvalues --- 0.16561 0.16986 0.17387 0.17887 0.19887 Eigenvalues --- 0.20711 0.23093 0.24049 0.26929 0.29036 Eigenvalues --- 0.32417 0.37289 0.38413 0.43991 0.56017 Eigenvalues --- 0.85273 Eigenvalue 2 is 1.05D-05 Eigenvector: R2 D61 D58 D53 D54 1 0.69856 -0.16922 0.16875 -0.16052 0.15655 D46 D49 D43 D47 D41 1 0.15652 -0.15230 -0.10162 0.10105 -0.10079 Use linear search instead of GDIIS. RFO step: Lambda=-3.50319684D-02 EMin=-3.48751814D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.41D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.73D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08117925 RMS(Int)= 0.00246027 Iteration 2 RMS(Cart)= 0.00409109 RMS(Int)= 0.00045761 Iteration 3 RMS(Cart)= 0.00000800 RMS(Int)= 0.00045760 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18853 0.00086 0.00000 0.12875 0.12875 5.31727 R2 10.45792 0.00054 0.00000 -0.03485 -0.03433 10.42359 R3 5.52765 0.00008 0.00000 0.08029 0.08021 5.60785 R4 5.57054 -0.00014 0.00000 0.03014 0.03029 5.60083 R5 5.89615 -0.00022 0.00000 0.02891 0.02917 5.92533 R6 3.61745 -0.00077 0.00000 -0.04592 -0.04592 3.57153 R7 5.42847 -0.00026 0.00000 0.04301 0.04351 5.47198 R8 5.42223 -0.00026 0.00000 0.04520 0.04540 5.46762 R9 5.43545 -0.00021 0.00000 0.07249 0.07294 5.50839 R10 2.85306 -0.00073 0.00000 -0.01678 -0.01678 2.83628 R11 2.06127 -0.00023 0.00000 -0.00151 -0.00151 2.05975 R12 2.06459 -0.00024 0.00000 -0.00446 -0.00446 2.06013 R13 5.42421 0.00017 0.00000 0.05514 0.05510 5.47931 R14 5.42831 0.00019 0.00000 0.04998 0.05004 5.47835 R15 2.62985 -0.00016 0.00000 0.01448 0.01448 2.64433 R16 2.34032 -0.00103 0.00000 -0.02962 -0.02962 2.31070 R17 5.44020 0.00005 0.00000 0.03170 0.03170 5.47190 R18 5.42943 0.00019 0.00000 0.05809 0.05808 5.48751 R19 1.86246 -0.00070 0.00000 -0.01054 -0.01054 1.85192 R20 5.46653 0.00009 0.00000 0.06284 0.06281 5.52934 R21 5.45689 0.00008 0.00000 0.03433 0.03423 5.49112 R22 5.43050 0.00001 0.00000 -0.00890 -0.00923 5.42127 R23 5.42785 0.00008 0.00000 0.00972 0.00985 5.43770 R24 5.42118 0.00012 0.00000 0.01217 0.01213 5.43331 R25 5.42412 -0.00001 0.00000 -0.04031 -0.04068 5.38344 R26 5.42253 0.00011 0.00000 0.00359 0.00378 5.42631 R27 5.43523 0.00029 0.00000 0.03416 0.03440 5.46964 R28 5.58654 0.00000 0.00000 0.03501 0.03504 5.62158 R29 5.43323 0.00012 0.00000 0.04016 0.04011 5.47335 R30 5.59554 0.00023 0.00000 0.07687 0.07663 5.67217 R31 5.41194 0.00014 0.00000 0.04320 0.04291 5.45485 R32 5.49640 -0.00012 0.00000 0.01635 0.01611 5.51250 R33 5.47040 -0.00011 0.00000 -0.00357 -0.00373 5.46666 R34 5.56981 0.00026 0.00000 0.07033 0.06995 5.63975 R35 5.42275 0.00008 0.00000 0.04078 0.04079 5.46354 R36 5.59042 -0.00012 0.00000 0.02561 0.02563 5.61604 R37 5.43625 0.00011 0.00000 0.04272 0.04265 5.47889 R38 5.56164 -0.00002 0.00000 0.01097 0.01098 5.57262 R39 5.44907 0.00034 0.00000 0.08156 0.08113 5.53020 R40 5.59229 -0.00008 0.00000 0.02744 0.02743 5.61972 R41 5.43478 0.00033 0.00000 0.07969 0.07959 5.51437 R42 5.44953 0.00013 0.00000 0.03394 0.03382 5.48335 R43 5.49434 -0.00012 0.00000 -0.01152 -0.01193 5.48241 R44 5.39762 0.00005 0.00000 -0.02325 -0.02325 5.37437 R45 5.39578 0.00020 0.00000 0.05230 0.05256 5.44834 A1 2.48114 0.00008 0.00000 0.00059 -0.00077 2.48037 A2 1.94224 -0.00033 0.00000 -0.07141 -0.07114 1.87110 A3 1.87273 -0.00010 0.00000 0.01313 0.01281 1.88554 A4 1.16944 0.00015 0.00000 -0.01188 -0.01119 1.15825 A5 1.51592 0.00018 0.00000 0.03002 0.02971 1.54563 A6 1.50130 0.00018 0.00000 0.03524 0.03513 1.53643 A7 1.31373 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-1.16399 D159 1.67349 0.00000 0.00000 -0.01373 -0.01360 1.65990 D160 1.19313 0.00020 0.00000 0.03277 0.03274 1.22588 D161 -1.70095 0.00017 0.00000 0.02747 0.02721 -1.67374 D162 -0.88540 -0.00001 0.00000 -0.01442 -0.01463 -0.90003 D163 1.63366 0.00012 0.00000 -0.00054 -0.00003 1.63364 D164 0.89073 0.00013 0.00000 0.02950 0.02976 0.92049 D165 -1.63946 0.00011 0.00000 0.03693 0.03741 -1.60205 Item Value Threshold Converged? Maximum Force 0.001026 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.713699 0.001800 NO RMS Displacement 0.082426 0.001200 NO Predicted change in Energy=-7.606785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.491218 0.695252 0.608365 2 16 0 0.992182 -0.405796 -1.932503 3 52 0 0.589991 -0.169414 5.981034 4 6 0 -0.579066 0.497860 -2.467839 5 48 0 3.485137 -0.199179 6.026064 6 6 0 -1.394209 -0.480518 -3.262193 7 48 0 -0.688685 2.415568 5.748039 8 8 0 -2.174036 -1.222240 -2.367867 9 48 0 -0.813178 -2.532829 5.010403 10 8 0 -1.453643 -0.637929 -4.473332 11 52 0 4.399800 0.419819 1.128588 12 52 0 -0.083824 3.194192 0.850900 13 1 0 -1.146789 0.797334 -1.586904 14 52 0 -0.152286 -1.973637 0.695459 15 1 0 -0.311037 1.353680 -3.087686 16 52 0 5.224349 2.120552 6.061383 17 1 0 -2.762214 -1.834502 -2.857329 18 52 0 5.151432 -2.499470 5.446039 19 48 0 4.721872 -2.076184 2.505663 20 48 0 4.849516 2.440119 3.127634 21 52 0 -3.427781 2.822705 4.901803 22 52 0 0.632073 5.001670 5.758118 23 52 0 0.444143 -5.134312 4.548983 24 52 0 -3.596548 -2.596094 4.178309 25 48 0 1.337746 4.632077 2.894988 26 48 0 -2.565159 2.495556 2.063552 27 48 0 -2.878444 -1.546832 1.489995 28 48 0 1.221631 -4.246264 1.846595 29 48 0 3.466312 4.393709 5.699415 30 48 0 3.315446 -4.576403 4.641133 31 52 0 4.174555 5.241827 2.875944 32 52 0 4.045600 -4.751294 1.559161 33 48 0 -4.361069 0.217730 4.063942 34 52 0 -4.580036 0.684248 1.026144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.813779 0.000000 3 Te 5.515925 7.927277 0.000000 4 C 3.713229 1.889973 8.555432 0.000000 5 Cd 5.841848 8.342440 2.895649 9.441928 0.000000 6 C 4.968837 2.732860 9.458916 1.500893 10.495660 7 Cd 5.841893 8.353211 2.893342 8.437433 4.933050 8 O 5.095961 3.298645 8.857338 2.347907 10.175017 9 Cd 5.925258 7.482483 2.914917 8.072422 4.995297 10 O 6.022725 3.534368 10.662538 2.465137 11.611260 11 Te 2.967549 4.654436 6.197425 6.142433 5.020462 12 Te 2.963829 4.676007 6.171398 4.304591 7.143863 13 H 3.433469 2.478339 7.824621 1.089974 8.966887 14 Te 3.135547 3.267127 5.634137 4.036941 6.692899 15 H 4.164425 2.475597 9.239770 1.090173 9.994135 16 Te 6.760411 9.391267 5.169881 10.443198 2.899527 17 H 6.041719 4.122135 9.598253 3.218346 10.982638 18 Te 6.856129 8.725005 5.149964 10.220179 2.899019 19 Cd 4.660228 6.033084 5.725943 7.711120 4.176828 20 Cd 4.546366 6.970168 5.752834 8.034376 4.150701 21 Te 6.867039 8.755972 5.124451 8.236001 7.627855 22 Te 6.767816 9.408296 5.176057 9.456085 5.938063 23 Te 7.113976 8.041697 5.169358 9.055613 5.982053 24 Te 7.032981 7.949584 5.163885 7.927739 7.701277 25 Cd 4.555304 6.986004 5.756486 7.037459 6.144588 26 Cd 4.670424 6.086130 5.692425 5.335622 7.718107 27 Cd 4.989805 5.291239 5.839243 5.013219 7.930148 28 Cd 5.101418 5.392905 5.840657 6.660598 6.242622 29 Cd 6.595330 9.348944 5.401354 9.911951 4.604528 30 Cd 6.883413 8.124298 5.352102 9.563099 4.594227 31 Te 5.745743 8.071202 7.195291 8.582433 6.324800 32 Te 6.090463 6.355976 7.244848 8.072043 6.402273 33 Cd 6.813098 8.062472 5.323356 7.552893 8.098560 34 Te 6.085621 6.402453 7.211717 5.315113 9.530302 6 7 8 9 10 6 C 0.000000 7 Cd 9.490487 0.000000 8 O 1.399321 9.017086 0.000000 9 Cd 8.543151 5.004621 7.616328 0.000000 10 O 1.222771 10.695112 2.300731 9.692372 0.000000 11 Te 7.325306 7.156467 7.624754 7.138750 8.170871 12 Te 5.669050 4.995406 5.851010 7.115630 6.701418 13 H 2.121489 7.525285 2.396627 7.397685 3.238148 14 Te 4.408490 6.714268 3.746470 4.400933 5.494911 15 H 2.137287 8.907314 3.259489 8.996452 2.681804 16 Te 11.726037 5.928675 11.703103 7.694819 12.774389 17 H 1.966882 9.819112 0.979996 8.135577 2.399085 18 Te 11.079481 7.639095 10.786609 5.980590 12.061769 19 Cd 8.556913 7.743576 8.487288 6.092538 9.429312 20 Cd 9.399155 6.126891 9.640730 7.767955 10.343059 21 Te 9.038668 2.895604 8.413178 5.960678 10.186577 22 Te 10.748312 2.903864 10.613338 7.708210 11.867513 23 Te 9.276412 7.727983 8.366719 2.926001 10.257740 24 Te 8.042825 6.003039 6.838380 2.905776 9.125642 25 Cd 8.456540 4.142370 8.619935 7.774145 9.479291 26 Cd 6.212221 4.135577 5.797625 6.085887 7.333828 27 Cd 5.091490 6.215030 3.935055 4.198903 6.198180 28 Cd 6.864632 7.953023 6.199755 4.133521 7.753621 29 Cd 11.300140 4.602109 11.332848 8.171028 12.369645 30 Cd 10.070734 8.133017 9.513722 4.621482 11.014956 31 Te 10.071400 6.315677 10.468349 9.480436 10.966312 32 Te 8.430688 9.556362 8.158409 6.359275 9.140701 33 Cd 7.934864 4.599248 6.944408 4.587907 9.059267 34 Te 5.467724 6.358960 4.576335 6.357132 6.462717 11 12 13 14 15 11 Te 0.000000 12 Te 5.279881 0.000000 13 H 6.187170 3.580183 0.000000 14 Te 5.161174 5.170619 3.725117 0.000000 15 H 6.390700 4.353340 1.805644 5.040677 0.000000 16 Te 5.282503 7.515221 10.041843 8.629237 10.720730 17 H 8.500820 6.797977 3.339182 4.410599 4.028131 18 Te 5.265699 8.996722 9.999940 7.139603 10.840193 19 Cd 2.868814 7.321873 7.710214 5.200459 8.269201 20 Cd 2.877507 5.485434 7.802646 7.100334 8.151187 21 Te 9.015655 5.265916 7.169963 7.171268 8.700808 22 Te 7.524738 5.278283 8.648129 8.654515 9.614860 23 Te 7.628546 9.127900 8.681279 5.019487 10.049033 24 Te 9.074036 7.545747 7.124209 4.937675 8.898875 25 Cd 5.499042 2.875182 6.400431 7.119942 7.018458 26 Cd 7.327585 2.848796 4.268671 5.259973 5.737612 27 Cd 7.547925 5.540366 4.238048 2.871478 5.996642 28 Cd 5.691100 7.619449 6.544938 2.894408 7.619420 29 Cd 6.128268 6.127839 9.343718 8.870001 10.036099 30 Cd 6.202905 9.289944 9.358261 5.862414 10.394801 31 Te 5.133785 5.140759 8.245437 8.691317 8.414458 32 Te 5.201082 8.982456 8.224713 5.107211 8.822934 33 Cd 9.241752 6.121911 6.526837 5.819160 8.296923 34 Te 8.984313 5.152325 4.316016 5.174811 5.966246 16 17 18 19 20 16 Te 0.000000 17 H 12.608373 0.000000 18 Te 4.661392 11.489730 0.000000 19 Cd 5.523425 9.210409 3.001584 0.000000 20 Cd 2.974812 10.584451 5.464952 4.560717 0.000000 21 Te 8.757682 9.073956 10.110620 9.805990 8.473942 22 Te 5.429715 11.510011 8.762939 8.797781 5.591763 23 Te 8.818775 8.719113 5.468608 5.641478 8.876912 24 Te 10.178455 7.125752 8.839889 8.500834 9.889558 25 Cd 5.607093 9.576819 8.480037 7.523606 4.146243 26 Cd 8.763545 6.557690 9.794758 8.613774 7.490844 27 Cd 10.000127 4.358382 9.002039 7.686130 8.848672 28 Cd 8.621052 6.619253 5.608086 4.170768 7.714294 29 Cd 2.896370 12.280188 7.100687 7.323661 3.513378 30 Cd 7.107055 10.034087 2.886584 3.576222 7.340002 31 Te 4.581642 11.448302 8.215069 7.347786 2.892834 32 Te 8.299501 8.623189 4.626164 2.917091 7.404242 33 Cd 9.974505 7.394051 9.989046 9.496847 9.521059 34 Te 11.114971 4.972921 11.152265 9.815012 9.819155 21 22 23 24 25 21 Te 0.000000 22 Te 4.686532 0.000000 23 Te 8.856093 10.209577 0.000000 24 Te 5.469488 8.837593 4.786140 0.000000 25 Cd 5.478264 2.971883 9.945682 8.845373 0.000000 26 Cd 2.984429 5.491150 8.570190 5.608998 4.526442 27 Cd 5.570912 8.568750 5.767755 2.973828 7.611122 28 Cd 8.995646 10.058423 2.948902 5.601322 8.940780 29 Cd 7.115670 2.899306 10.061819 10.052617 3.528799 30 Cd 10.014282 10.009377 2.926455 7.204964 9.578957 31 Te 8.231146 4.573159 11.152547 11.113920 2.901662 32 Te 11.153032 11.153641 4.696407 8.361056 9.857208 33 Cd 2.891182 7.119535 7.209000 2.918077 7.302699 34 Te 4.573994 8.258196 8.456265 4.654464 7.355139 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.094877 0.000000 28 Cd 7.735566 4.921860 0.000000 29 Cd 7.293911 9.657390 9.722755 0.000000 30 Cd 9.551861 7.581045 3.507492 9.033584 0.000000 31 Te 7.322960 9.886938 9.990155 3.031980 10.012572 32 Te 9.822086 7.629924 2.883136 10.055265 3.172107 33 Cd 3.523542 3.455005 7.484010 9.021168 9.068944 34 Te 2.901169 2.843993 7.657834 10.017150 10.152893 31 32 33 34 31 Te 0.000000 32 Te 10.080328 0.000000 33 Cd 9.975459 10.081528 0.000000 34 Te 10.041721 10.209350 3.081202 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.004502 -0.132596 2.774913 2 16 0 -1.535679 0.811861 4.938440 3 52 0 0.311047 0.019318 -2.729884 4 6 0 -2.742336 -0.611774 5.237173 5 48 0 2.887744 1.193550 -2.124417 6 6 0 -4.042108 0.002917 5.667786 7 48 0 0.067773 -2.844702 -2.398768 8 8 0 -4.771119 0.325946 4.517876 9 48 0 -2.071586 1.678978 -2.474283 10 8 0 -4.477245 0.187271 6.795544 11 52 0 2.620359 1.247083 2.888634 12 52 0 -0.416064 -3.060442 2.568469 13 1 0 -2.900913 -1.157905 4.307315 14 52 0 -2.431030 1.655924 1.911887 15 1 0 -2.352991 -1.256967 6.024963 16 52 0 5.302953 -0.243476 -1.410989 17 1 0 -5.651916 0.679222 4.762383 18 52 0 3.363717 3.993350 -1.542282 19 48 0 2.351586 3.589631 1.254521 20 48 0 4.302899 -0.530779 1.375918 21 52 0 -2.444781 -4.260631 -2.140429 22 52 0 2.202529 -4.690601 -1.714735 23 52 0 -2.039191 4.586169 -2.144635 24 52 0 -4.793829 0.675765 -2.311513 25 48 0 1.927600 -3.921185 1.142625 26 48 0 -2.557717 -3.469110 0.734906 27 48 0 -4.485850 0.140800 0.597544 28 48 0 -1.741808 4.223241 0.766699 29 48 0 4.483315 -3.005280 -1.111674 30 48 0 0.746384 5.209962 -1.499969 31 52 0 4.671925 -3.352739 1.894420 32 52 0 0.506743 5.822199 1.603256 33 48 0 -4.463260 -2.200075 -1.943490 34 52 0 -5.298100 -2.554681 1.001184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0111324 0.0109794 0.0079824 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3243.9475673223 Hartrees. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12158 LenP2D= 29886. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.125858721 A.U. after 15 cycles Convg = 0.4746D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12158 LenP2D= 29886. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.001481093 -0.002143209 -0.002253785 2 16 0.009586751 0.002785103 0.006460230 3 52 -0.000315874 -0.001048515 0.001461594 4 6 -0.001632343 -0.002074857 -0.003030257 5 48 -0.000518139 0.000523677 -0.001154003 6 6 -0.009305327 0.003967960 0.020123719 7 48 0.000986115 -0.000044470 -0.000684864 8 8 -0.003258454 -0.000905938 -0.002275019 9 48 0.001304908 0.000917104 -0.000705447 10 8 0.001111741 -0.001846624 -0.017828351 11 52 -0.002754530 0.001600724 -0.000303831 12 52 0.002922049 -0.000892201 -0.001296920 13 1 0.001126379 0.003254502 -0.000713065 14 52 0.001904990 0.001379084 0.000820993 15 1 0.002777000 0.001047482 0.000873451 16 52 -0.002217425 0.000023280 -0.001329671 17 1 -0.001655580 -0.004623614 -0.001727100 18 52 -0.002566434 -0.000694207 -0.002588622 19 48 -0.001353775 -0.002708006 0.001381734 20 48 -0.000368656 -0.000295324 0.000776761 21 52 0.001021521 -0.002263635 -0.002252993 22 52 0.000520355 -0.002545097 -0.001365416 23 52 0.002567104 0.002569597 -0.000346892 24 52 0.000260776 0.003592110 -0.000804833 25 48 0.001711736 0.000180281 0.001836433 26 48 -0.002306369 -0.000750004 0.002654702 27 48 0.000937330 -0.001329726 0.000581610 28 48 0.003137987 0.000614218 0.000667701 29 48 -0.000603128 -0.001186631 -0.003209627 30 48 -0.000911114 0.002462642 -0.006313422 31 52 -0.001725315 -0.001213576 0.002791340 32 52 -0.003522911 0.001941307 0.008040143 33 48 0.002138252 -0.000185568 -0.002266809 34 52 -0.000480713 -0.000107869 0.003980517 ------------------------------------------------------------------- Cartesian Forces: Max 0.020123719 RMS 0.003693944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017843445 RMS 0.002442862 Search for a local minimum. Step number 42 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 42 41 ITU= 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 ITU= 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.90480. Iteration 1 RMS(Cart)= 0.07518287 RMS(Int)= 0.00201829 Iteration 2 RMS(Cart)= 0.00321569 RMS(Int)= 0.00003943 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00003939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31727 -0.00210 -0.11649 0.00000 -0.11649 5.20078 R2 10.42359 0.00084 0.03106 0.00000 0.03101 10.45460 R3 5.60785 -0.00371 -0.07257 0.00000 -0.07256 5.53529 R4 5.60083 -0.00250 -0.02741 0.00000 -0.02742 5.57341 R5 5.92533 -0.00307 -0.02639 0.00000 -0.02642 5.89891 R6 3.57153 0.00973 0.04155 0.00000 0.04155 3.61308 R7 5.47198 -0.00298 -0.03937 0.00000 -0.03942 5.43257 R8 5.46762 -0.00275 -0.04107 0.00000 -0.04109 5.42653 R9 5.50839 -0.00374 -0.06600 0.00000 -0.06603 5.44236 R10 2.83628 0.01024 0.01519 0.00000 0.01519 2.85146 R11 2.05975 -0.00027 0.00137 0.00000 0.00137 2.06112 R12 2.06013 0.00101 0.00404 0.00000 0.00404 2.06417 R13 5.47931 -0.00223 -0.04986 0.00000 -0.04985 5.42946 R14 5.47835 -0.00185 -0.04528 0.00000 -0.04528 5.43307 R15 2.64433 0.00311 -0.01310 0.00000 -0.01310 2.63123 R16 2.31070 0.01784 0.02680 0.00000 0.02680 2.33750 R17 5.47190 -0.00148 -0.02868 0.00000 -0.02868 5.44321 R18 5.48751 -0.00261 -0.05255 0.00000 -0.05255 5.43496 R19 1.85192 0.00474 0.00953 0.00000 0.00953 1.86146 R20 5.52934 -0.00252 -0.05683 0.00000 -0.05683 5.47251 R21 5.49112 -0.00154 -0.03097 0.00000 -0.03096 5.46016 R22 5.42127 0.00040 0.00835 0.00000 0.00838 5.42965 R23 5.43770 -0.00087 -0.00891 0.00000 -0.00892 5.42878 R24 5.43331 0.00011 -0.01097 0.00000 -0.01097 5.42234 R25 5.38344 0.00214 0.03681 0.00000 0.03684 5.42028 R26 5.42631 -0.00046 -0.00342 0.00000 -0.00343 5.42287 R27 5.46964 -0.00098 -0.03113 0.00000 -0.03115 5.43849 R28 5.62158 -0.00284 -0.03171 0.00000 -0.03171 5.58987 R29 5.47335 -0.00135 -0.03629 0.00000 -0.03629 5.43706 R30 5.67217 -0.00552 -0.06934 0.00000 -0.06932 5.60286 R31 5.45485 -0.00202 -0.03882 0.00000 -0.03880 5.41605 R32 5.51250 -0.00335 -0.01457 0.00000 -0.01455 5.49795 R33 5.46666 -0.00092 0.00338 0.00000 0.00339 5.47006 R34 5.63975 -0.00354 -0.06329 0.00000 -0.06325 5.57650 R35 5.46354 -0.00188 -0.03690 0.00000 -0.03691 5.42663 R36 5.61604 -0.00289 -0.02319 0.00000 -0.02319 5.59285 R37 5.47889 -0.00137 -0.03859 0.00000 -0.03858 5.44031 R38 5.57262 -0.00465 -0.00994 0.00000 -0.00994 5.56268 R39 5.53020 -0.00265 -0.07340 0.00000 -0.07337 5.45683 R40 5.61972 -0.00293 -0.02482 0.00000 -0.02482 5.59491 R41 5.51437 -0.00239 -0.07201 0.00000 -0.07201 5.44236 R42 5.48335 -0.00187 -0.03060 0.00000 -0.03059 5.45276 R43 5.48241 -0.00064 0.01079 0.00000 0.01083 5.49324 R44 5.37437 -0.00009 0.02104 0.00000 0.02104 5.39540 R45 5.44834 -0.00445 -0.04755 0.00000 -0.04758 5.40076 A1 2.48037 0.00027 0.00070 0.00000 0.00082 2.48119 A2 1.87110 0.00002 0.06437 0.00000 0.06434 1.93545 A3 1.88554 -0.00034 -0.01159 0.00000 -0.01156 1.87398 A4 1.15825 0.00062 0.01013 0.00000 0.01007 1.16832 A5 1.54563 0.00004 -0.02688 0.00000 -0.02686 1.51878 A6 1.53643 0.00009 -0.03178 0.00000 -0.03178 1.50465 A7 1.32212 -0.00034 -0.00759 0.00000 -0.00759 1.31453 A8 2.19540 0.00004 -0.01599 0.00000 -0.01585 2.17955 A9 2.01514 -0.00045 -0.00683 0.00000 -0.00675 2.00840 A10 2.02288 0.00035 -0.00311 0.00000 -0.00305 2.01983 A11 1.78864 0.00549 0.04493 0.00000 0.04493 1.83358 A12 1.42367 -0.00040 0.03157 0.00000 0.03158 1.45525 A13 1.42399 -0.00023 0.03236 0.00000 0.03236 1.45635 A14 1.45193 -0.00003 0.02237 0.00000 0.02239 1.47432 A15 2.04014 0.00000 0.01845 0.00000 0.01859 2.05872 A16 2.06933 -0.00006 0.01727 0.00000 0.01741 2.08673 A17 2.07697 -0.00024 -0.00030 0.00000 -0.00014 2.07684 A18 1.86476 0.01381 0.05869 0.00000 0.05877 1.92353 A19 1.91289 -0.00235 -0.00311 0.00000 -0.00289 1.91000 A20 1.90922 -0.00763 -0.05246 0.00000 -0.05247 1.85675 A21 1.90072 0.00026 0.02996 0.00000 0.03006 1.93078 A22 1.92233 -0.00251 -0.01088 0.00000 -0.01095 1.91138 A23 1.95185 -0.00087 -0.02180 0.00000 -0.02176 1.93009 A24 2.20395 0.00022 -0.01025 0.00000 -0.01022 2.19372 A25 2.18919 -0.00005 -0.01430 0.00000 -0.01424 2.17495 A26 1.86761 -0.00022 0.01186 0.00000 0.01192 1.87953 A27 1.88593 0.01430 0.05447 0.00000 0.05448 1.94040 A28 2.25820 -0.00903 -0.04724 0.00000 -0.04722 2.21098 A29 2.13852 -0.00523 -0.00675 0.00000 -0.00674 2.13178 A30 2.17390 0.00007 0.00064 0.00000 0.00067 2.17457 A31 2.20728 0.00008 -0.00738 0.00000 -0.00734 2.19994 A32 1.88183 -0.00019 -0.00389 0.00000 -0.00384 1.87798 A33 1.92456 0.00123 0.00356 0.00000 0.00356 1.92812 A34 2.17309 -0.00011 -0.00156 0.00000 -0.00154 2.17156 A35 2.18231 0.00032 0.00907 0.00000 0.00908 2.19138 A36 1.92526 -0.00022 -0.01127 0.00000 -0.01121 1.91405 A37 1.84932 -0.00034 0.00524 0.00000 0.00517 1.85449 A38 1.78217 0.00001 0.02186 0.00000 0.02181 1.80398 A39 1.83365 -0.00084 -0.03749 0.00000 -0.03747 1.79618 A40 1.78963 -0.00012 0.02291 0.00000 0.02288 1.81250 A41 1.86600 -0.00037 0.01809 0.00000 0.01806 1.88406 A42 1.82417 -0.00066 -0.02306 0.00000 -0.02304 1.80113 A43 1.95929 0.00025 0.01304 0.00000 0.01306 1.97235 A44 2.01591 0.00030 0.00657 0.00000 0.00657 2.02248 A45 2.04577 -0.00119 -0.03986 0.00000 -0.03986 2.00591 A46 1.56915 0.00033 -0.00477 0.00000 -0.00477 1.56437 A47 1.83619 -0.00009 -0.00906 0.00000 -0.00905 1.82714 A48 1.28279 -0.00061 -0.00522 0.00000 -0.00524 1.27755 A49 1.57264 0.00025 0.00200 0.00000 0.00198 1.57462 A50 1.83498 0.00061 -0.00540 0.00000 -0.00538 1.82960 A51 1.30496 -0.00097 -0.01910 0.00000 -0.01913 1.28583 A52 2.22558 0.00056 0.02452 0.00000 0.02453 2.25011 A53 2.23457 0.00377 0.02247 0.00000 0.02249 2.25706 A54 1.79436 -0.00419 -0.04099 0.00000 -0.04097 1.75339 A55 2.25157 0.00023 0.03089 0.00000 0.03088 2.28245 A56 2.19331 0.00152 -0.00722 0.00000 -0.00722 2.18609 A57 1.79183 -0.00172 -0.01857 0.00000 -0.01854 1.77329 A58 1.55990 0.00022 0.00306 0.00000 0.00308 1.56298 A59 1.83730 0.00031 -0.00627 0.00000 -0.00627 1.83103 A60 1.28589 -0.00043 -0.00560 0.00000 -0.00560 1.28029 A61 1.56470 0.00071 0.00829 0.00000 0.00829 1.57299 A62 1.83155 0.00010 -0.01074 0.00000 -0.01072 1.82082 A63 1.28939 -0.00097 -0.01784 0.00000 -0.01785 1.27154 A64 1.56086 0.00036 0.00768 0.00000 0.00768 1.56854 A65 1.82053 0.00077 -0.00937 0.00000 -0.00933 1.81120 A66 1.27945 -0.00183 -0.02231 0.00000 -0.02233 1.25712 A67 1.59068 -0.00028 0.00429 0.00000 0.00429 1.59497 A68 1.81438 0.00018 -0.00786 0.00000 -0.00783 1.80656 A69 1.25309 -0.00022 0.01145 0.00000 0.01143 1.26452 A70 2.25199 -0.00015 0.00351 0.00000 0.00350 2.25549 A71 2.19420 0.00136 -0.00066 0.00000 -0.00065 2.19355 A72 1.78476 -0.00117 -0.00015 0.00000 -0.00016 1.78460 A73 2.25196 0.00030 0.01657 0.00000 0.01654 2.26850 A74 2.22159 0.00167 -0.00332 0.00000 -0.00330 2.21829 A75 1.78009 -0.00195 -0.01512 0.00000 -0.01511 1.76498 A76 2.01191 0.00101 0.02903 0.00000 0.02905 2.04096 A77 2.26465 0.00136 -0.00076 0.00000 -0.00079 2.26386 A78 1.85434 -0.00256 -0.03999 0.00000 -0.03998 1.81436 A79 2.06663 0.00053 0.02058 0.00000 0.02059 2.08722 A80 2.16860 0.00284 0.02194 0.00000 0.02189 2.19049 A81 1.87219 -0.00332 -0.04036 0.00000 -0.04033 1.83186 A82 2.42706 -0.00051 0.01796 0.00000 0.01799 2.44505 A83 2.44965 -0.00159 0.01236 0.00000 0.01241 2.46205 A84 1.59482 -0.00064 -0.01082 0.00000 -0.01079 1.58403 A85 1.60489 -0.00081 -0.01245 0.00000 -0.01238 1.59251 A86 2.45417 -0.00086 0.00912 0.00000 0.00916 2.46333 A87 1.58673 -0.00059 0.00617 0.00000 0.00619 1.59293 D1 1.64498 0.00046 -0.07208 0.00000 -0.07208 1.57290 D2 -2.70439 0.00079 -0.02279 0.00000 -0.02282 -2.72721 D3 -0.29363 0.00058 0.00170 0.00000 0.00169 -0.29194 D4 1.64436 0.00119 0.00398 0.00000 0.00402 1.64837 D5 2.09310 0.00029 0.07070 0.00000 0.07071 2.16382 D6 -2.11392 0.00045 0.07562 0.00000 0.07560 -2.03833 D7 -0.00649 0.00026 0.06407 0.00000 0.06407 0.05758 D8 0.05608 0.00003 -0.00419 0.00000 -0.00419 0.05189 D9 2.13224 0.00019 0.00072 0.00000 0.00069 2.13293 D10 -2.04351 0.00000 -0.01082 0.00000 -0.01083 -2.05434 D11 -2.14104 0.00000 0.00666 0.00000 0.00668 -2.13435 D12 -0.06488 0.00016 0.01157 0.00000 0.01157 -0.05331 D13 2.04256 -0.00003 0.00002 0.00000 0.00004 2.04260 D14 2.09369 -0.00040 -0.00168 0.00000 -0.00165 2.09204 D15 -2.11334 -0.00024 0.00323 0.00000 0.00323 -2.11011 D16 -0.00590 -0.00043 -0.00832 0.00000 -0.00829 -0.01419 D17 -1.60519 -0.00101 -0.02444 0.00000 -0.02446 -1.62966 D18 2.76265 0.00001 0.00646 0.00000 0.00646 2.76911 D19 0.92472 -0.00068 -0.01056 0.00000 -0.01055 0.91417 D20 -0.99062 0.00034 0.02034 0.00000 0.02037 -0.97025 D21 2.43496 -0.00054 -0.06717 0.00000 -0.06724 2.36772 D22 0.51962 0.00048 -0.03627 0.00000 -0.03632 0.48330 D23 -0.35743 -0.00039 0.01027 0.00000 0.01029 -0.34713 D24 -2.27277 0.00063 0.04117 0.00000 0.04121 -2.23155 D25 -2.75064 -0.00020 -0.02808 0.00000 -0.02814 -2.77879 D26 1.61905 0.00070 -0.01857 0.00000 -0.01860 1.60045 D27 1.00154 -0.00042 -0.00964 0.00000 -0.00966 0.99188 D28 -0.91195 0.00048 -0.00013 0.00000 -0.00012 -0.91207 D29 -0.51340 -0.00053 0.04436 0.00000 0.04441 -0.46900 D30 -2.42690 0.00037 0.05386 0.00000 0.05395 -2.37295 D31 2.27762 -0.00082 -0.03422 0.00000 -0.03424 2.24338 D32 0.36412 0.00008 -0.02472 0.00000 -0.02470 0.33943 D33 -1.92180 0.00003 0.03219 0.00000 0.03220 -1.88960 D34 1.95343 0.00129 0.07275 0.00000 0.07275 2.02618 D35 1.22018 -0.00043 -0.01602 0.00000 -0.01603 1.20416 D36 -1.18777 0.00083 0.02453 0.00000 0.02452 -1.16325 D37 2.64077 -0.00042 -0.04876 0.00000 -0.04877 2.59200 D38 0.23281 0.00084 -0.00820 0.00000 -0.00822 0.22459 D39 -0.18716 -0.00023 0.02404 0.00000 0.02403 -0.16313 D40 -2.59511 0.00103 0.06459 0.00000 0.06458 -2.53053 D41 -2.53300 -0.00308 -0.08074 0.00000 -0.08068 -2.61368 D42 -0.47617 0.00374 -0.01057 0.00000 -0.01053 -0.48671 D43 1.66964 -0.00385 -0.07063 0.00000 -0.07073 1.59891 D44 1.41364 -0.00010 -0.02330 0.00000 -0.02332 1.39032 D45 -1.47210 0.00027 0.03695 0.00000 0.03700 -1.43510 D46 0.08621 0.00039 -0.07380 0.00000 -0.07374 0.01247 D47 -2.79954 0.00076 -0.01355 0.00000 -0.01342 -2.81295 D48 2.76551 -0.00036 0.01742 0.00000 0.01734 2.78285 D49 -0.12023 0.00001 0.07767 0.00000 0.07766 -0.04257 D50 1.48579 -0.00003 -0.03090 0.00000 -0.03089 1.45490 D51 -1.41481 0.00025 0.02491 0.00000 0.02494 -1.38987 D52 2.81303 -0.00062 0.01913 0.00000 0.01907 2.83210 D53 -0.08757 -0.00034 0.07495 0.00000 0.07490 -0.01267 D54 0.13582 0.00008 -0.07624 0.00000 -0.07626 0.05956 D55 -2.76478 0.00036 -0.02042 0.00000 -0.02043 -2.78521 D56 1.54971 -0.00019 -0.02203 0.00000 -0.02205 1.52766 D57 -1.50812 -0.00001 0.02607 0.00000 0.02603 -1.48209 D58 0.21420 0.00028 -0.06819 0.00000 -0.06815 0.14605 D59 -2.84363 0.00046 -0.02009 0.00000 -0.02007 -2.86370 D60 2.88365 -0.00042 0.02894 0.00000 0.02894 2.91259 D61 -0.17418 -0.00024 0.07703 0.00000 0.07702 -0.09716 D62 1.50375 0.00214 0.02683 0.00000 0.02674 1.53049 D63 -1.67311 0.00358 0.05470 0.00000 0.05463 -1.61848 D64 -0.56104 -0.00284 -0.02315 0.00000 -0.02308 -0.58413 D65 2.54528 -0.00139 0.00472 0.00000 0.00481 2.55009 D66 -2.70740 -0.00030 -0.00844 0.00000 -0.00845 -2.71586 D67 0.39892 0.00114 0.01943 0.00000 0.01944 0.41836 D68 -1.39443 -0.00013 0.03700 0.00000 0.03703 -1.35740 D69 -0.12287 -0.00066 0.03104 0.00000 0.03103 -0.09184 D70 1.52982 -0.00043 -0.01760 0.00000 -0.01756 1.51226 D71 2.80138 -0.00096 -0.02356 0.00000 -0.02356 2.77783 D72 1.37210 -0.00012 -0.04709 0.00000 -0.04712 1.32497 D73 0.07642 0.00086 -0.02822 0.00000 -0.02822 0.04820 D74 -1.55450 0.00013 0.00618 0.00000 0.00615 -1.54835 D75 -2.85017 0.00112 0.02504 0.00000 0.02505 -2.82513 D76 3.07994 0.00236 0.07968 0.00000 0.07965 -3.12359 D77 -0.02932 0.00117 0.05427 0.00000 0.05431 0.02499 D78 -1.39638 -0.00006 0.03740 0.00000 0.03740 -1.35898 D79 -0.12436 -0.00047 0.03304 0.00000 0.03304 -0.09131 D80 1.54222 -0.00027 -0.01032 0.00000 -0.01032 1.53190 D81 2.81424 -0.00068 -0.01468 0.00000 -0.01467 2.79957 D82 1.40233 -0.00023 -0.04815 0.00000 -0.04818 1.35415 D83 0.12477 0.00059 -0.03281 0.00000 -0.03283 0.09193 D84 -1.53131 -0.00001 -0.00079 0.00000 -0.00078 -1.53208 D85 -2.80886 0.00081 0.01455 0.00000 0.01457 -2.79430 D86 -1.49755 0.00045 0.03428 0.00000 0.03429 -1.46326 D87 -0.23038 -0.00142 0.01404 0.00000 0.01404 -0.21634 D88 1.57094 0.00032 -0.00639 0.00000 -0.00642 1.56451 D89 2.83811 -0.00155 -0.02663 0.00000 -0.02667 2.81143 D90 1.43267 0.00041 -0.02021 0.00000 -0.02020 1.41248 D91 0.18446 0.00073 -0.03352 0.00000 -0.03350 0.15096 D92 -1.63534 0.00057 0.02162 0.00000 0.02164 -1.61370 D93 -2.88356 0.00088 0.00831 0.00000 0.00834 -2.87522 D94 -1.77902 -0.00057 -0.03808 0.00000 -0.03802 -1.81705 D95 1.06280 -0.00043 -0.01076 0.00000 -0.01075 1.05205 D96 0.09953 -0.00100 -0.02660 0.00000 -0.02659 0.07293 D97 2.94135 -0.00086 0.00072 0.00000 0.00068 2.94203 D98 1.80227 0.00003 0.01929 0.00000 0.01928 1.82155 D99 -0.95909 0.00026 0.00218 0.00000 0.00219 -0.95690 D100 -0.12496 0.00067 0.01854 0.00000 0.01856 -0.10640 D101 -2.88632 0.00090 0.00143 0.00000 0.00147 -2.88486 D102 -1.80120 -0.00003 -0.02770 0.00000 -0.02771 -1.82892 D103 0.93654 -0.00011 -0.01754 0.00000 -0.01757 0.91897 D104 0.14372 -0.00071 -0.00791 0.00000 -0.00792 0.13580 D105 2.88146 -0.00078 0.00225 0.00000 0.00223 2.88369 D106 1.76118 0.00019 0.02108 0.00000 0.02109 1.78227 D107 -1.07391 0.00039 0.03300 0.00000 0.03300 -1.04091 D108 -0.12810 0.00073 -0.00140 0.00000 -0.00139 -0.12948 D109 -2.96319 0.00094 0.01051 0.00000 0.01052 -2.95267 D110 -1.92501 0.00014 0.01444 0.00000 0.01441 -1.91059 D111 0.56505 -0.00115 -0.02021 0.00000 -0.02023 0.54482 D112 0.46943 -0.00046 -0.00492 0.00000 -0.00498 0.46445 D113 2.95949 -0.00174 -0.03957 0.00000 -0.03962 2.91986 D114 1.84522 0.00032 0.00073 0.00000 0.00072 1.84594 D115 -0.61486 0.00150 0.01158 0.00000 0.01160 -0.60326 D116 -0.52543 0.00099 0.01874 0.00000 0.01877 -0.50666 D117 -2.98551 0.00216 0.02959 0.00000 0.02964 -2.95586 D118 -0.54903 -0.00030 -0.00007 0.00000 -0.00003 -0.54906 D119 2.27838 -0.00001 0.01350 0.00000 0.01353 2.29191 D120 -2.39742 -0.00016 0.00748 0.00000 0.00750 -2.38993 D121 0.42999 0.00013 0.02105 0.00000 0.02105 0.45104 D122 0.22426 0.00110 0.02759 0.00000 0.02761 0.25187 D123 1.71266 0.00131 0.02382 0.00000 0.02382 1.73647 D124 0.58799 0.00085 0.01250 0.00000 0.01242 0.60041 D125 -2.31275 -0.00022 -0.01497 0.00000 -0.01509 -2.32784 D126 2.43231 0.00149 0.00773 0.00000 0.00768 2.43999 D127 -0.46843 0.00042 -0.01974 0.00000 -0.01983 -0.48826 D128 -0.16595 -0.00261 -0.05114 0.00000 -0.05116 -0.21712 D129 -1.66501 -0.00242 -0.04943 0.00000 -0.04941 -1.71442 D130 -1.26697 0.00380 0.02875 0.00000 0.02872 -1.23825 D131 1.63205 0.00425 0.05671 0.00000 0.05672 1.68877 D132 1.17947 -0.00179 0.00469 0.00000 0.00471 1.18418 D133 -1.66204 -0.00179 -0.01719 0.00000 -0.01719 -1.67923 D134 -0.55989 -0.00048 0.00545 0.00000 0.00546 -0.55443 D135 2.33376 -0.00021 -0.00393 0.00000 -0.00391 2.32985 D136 -2.41202 -0.00078 0.01244 0.00000 0.01245 -2.39957 D137 0.48164 -0.00051 0.00306 0.00000 0.00308 0.48472 D138 0.21215 0.00120 0.02034 0.00000 0.02033 0.23248 D139 1.69109 0.00120 0.02402 0.00000 0.02403 1.71511 D140 0.53343 0.00050 0.01061 0.00000 0.01059 0.54402 D141 -2.27557 0.00013 0.00254 0.00000 0.00252 -2.27305 D142 2.37776 0.00047 -0.00172 0.00000 -0.00172 2.37604 D143 -0.43125 0.00011 -0.00979 0.00000 -0.00978 -0.44103 D144 -0.22477 -0.00108 -0.02665 0.00000 -0.02665 -0.25143 D145 -1.71177 -0.00154 -0.03398 0.00000 -0.03396 -1.74573 D146 -0.32093 -0.00057 -0.01322 0.00000 -0.01315 -0.33408 D147 2.24392 0.00041 -0.00441 0.00000 -0.00436 2.23956 D148 -2.15579 -0.00143 -0.00284 0.00000 -0.00284 -2.15863 D149 0.40906 -0.00045 0.00597 0.00000 0.00596 0.41501 D150 0.23897 0.00286 0.05758 0.00000 0.05759 0.29656 D151 1.72247 0.00249 0.06288 0.00000 0.06284 1.78530 D152 0.39230 -0.00017 -0.00646 0.00000 -0.00645 0.38586 D153 -2.24226 -0.00028 0.01268 0.00000 0.01270 -2.22956 D154 2.21310 0.00013 -0.01678 0.00000 -0.01675 2.19635 D155 -0.42146 0.00002 0.00236 0.00000 0.00240 -0.41906 D156 -0.23960 -0.00127 -0.01930 0.00000 -0.01929 -0.25889 D157 -1.75020 -0.00085 -0.02957 0.00000 -0.02957 -1.77978 D158 -1.16399 0.00179 0.00356 0.00000 0.00355 -1.16044 D159 1.65990 0.00178 0.01230 0.00000 0.01229 1.67219 D160 1.22588 -0.00207 -0.02963 0.00000 -0.02962 1.19625 D161 -1.67374 -0.00207 -0.02462 0.00000 -0.02460 -1.69834 D162 -0.90003 0.00253 0.01324 0.00000 0.01326 -0.88677 D163 1.63364 0.00220 0.00002 0.00000 -0.00002 1.63361 D164 0.92049 -0.00465 -0.02693 0.00000 -0.02695 0.89354 D165 -1.60205 -0.00456 -0.03385 0.00000 -0.03389 -1.63594 Item Value Threshold Converged? Maximum Force 0.017843 0.000450 NO RMS Force 0.002443 0.000300 NO Maximum Displacement 0.646846 0.001800 NO RMS Displacement 0.074675 0.001200 NO Predicted change in Energy=-4.352314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.534787 0.657572 0.542972 2 16 0 0.948007 -0.384993 -1.935536 3 52 0 0.637603 -0.142030 5.943198 4 6 0 -0.660496 0.495635 -2.476649 5 48 0 3.509123 -0.178812 6.075271 6 6 0 -1.477875 -0.410757 -3.363899 7 48 0 -0.669380 2.408874 5.767824 8 8 0 -2.323287 -1.222061 -2.611699 9 48 0 -0.775110 -2.496967 5.075583 10 8 0 -1.445614 -0.460476 -4.599430 11 52 0 4.391722 0.398867 1.135346 12 52 0 -0.033409 3.136579 0.849211 13 1 0 -1.230880 0.784683 -1.593056 14 52 0 -0.092663 -2.002159 0.689352 15 1 0 -0.353278 1.378758 -3.041319 16 52 0 5.216792 2.131779 6.076878 17 1 0 -2.839564 -1.820482 -3.199625 18 52 0 5.141828 -2.471374 5.488433 19 48 0 4.692517 -2.062740 2.586401 20 48 0 4.834064 2.393045 3.155370 21 52 0 -3.389385 2.796759 4.902975 22 52 0 0.626704 4.976180 5.739437 23 52 0 0.461823 -5.077657 4.632376 24 52 0 -3.535468 -2.582893 4.226093 25 48 0 1.359953 4.581861 2.899340 26 48 0 -2.522741 2.458628 2.102486 27 48 0 -2.809610 -1.610040 1.525646 28 48 0 1.247815 -4.228624 1.925644 29 48 0 3.436778 4.354718 5.666792 30 48 0 3.290702 -4.499116 4.666333 31 52 0 4.178203 5.201073 2.902978 32 52 0 4.047816 -4.778035 1.764156 33 48 0 -4.279568 0.195180 4.074878 34 52 0 -4.542908 0.620025 1.108241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.752136 0.000000 3 Te 5.532337 7.888589 0.000000 4 C 3.736790 1.911959 8.543155 0.000000 5 Cd 5.933286 8.412780 2.874791 9.538131 0.000000 6 C 5.047881 2.815277 9.548273 1.508929 10.678103 7 Cd 5.935023 8.352449 2.871597 8.463563 4.924483 8 O 5.326322 3.443725 9.116996 2.394492 10.515171 9 Cd 5.985926 7.522324 2.879973 8.124347 4.972713 10 O 6.047902 3.582101 10.751196 2.456981 11.771916 11 Te 2.929149 4.680164 6.123841 6.211343 5.051293 12 Te 2.949321 4.595591 6.094935 4.292921 7.131133 13 H 3.496811 2.496594 7.819537 1.090699 9.066377 14 Te 3.121568 3.253960 5.621056 4.072464 6.730942 15 H 4.114856 2.454977 9.166035 1.092310 10.022793 16 Te 6.808419 9.421011 5.114397 10.506298 2.873146 17 H 6.267593 4.243140 9.924672 3.261200 11.358900 18 Te 6.874492 8.778180 5.091237 10.291386 2.875056 19 Cd 4.641871 6.106072 5.603530 7.799648 4.137852 20 Cd 4.552111 6.981136 5.639936 8.093824 4.110443 21 Te 6.916157 8.700675 5.092659 8.197613 7.603796 22 Te 6.817495 9.367530 5.122276 9.446494 5.915663 23 Te 7.125119 8.086714 5.109752 9.102714 5.946988 24 Te 7.055033 7.930825 5.130379 7.916410 7.669767 25 Cd 4.580729 6.943728 5.665864 7.048454 6.113058 26 Cd 4.705254 6.036380 5.612688 5.318813 7.689115 27 Cd 4.998150 5.253590 5.792504 5.007088 7.916684 28 Cd 5.086162 5.456382 5.763102 6.733532 6.223656 29 Cd 6.598484 9.298077 5.304010 9.899283 4.552470 30 Cd 6.832041 8.123972 5.258662 9.569832 4.549488 31 Te 5.762003 8.065328 7.094191 8.631022 6.281264 32 Te 6.111663 6.526512 7.112418 8.244041 6.326828 33 Cd 6.818716 7.986815 5.270948 7.490692 8.050164 34 Te 6.104041 6.358049 7.127077 5.285833 9.494457 6 7 8 9 10 6 C 0.000000 7 Cd 9.591265 0.000000 8 O 1.392387 9.280922 0.000000 9 Cd 8.721870 4.955568 7.944592 0.000000 10 O 1.236951 10.784974 2.302476 9.909730 0.000000 11 Te 7.439817 7.149457 7.858696 7.113893 8.228039 12 Te 5.693889 5.012661 6.018238 7.081609 6.679881 13 H 2.150806 7.558825 2.501601 7.446321 3.261107 14 Te 4.569487 6.751348 4.059701 4.466497 5.672607 15 H 2.138022 8.874800 3.290861 9.004626 2.646448 16 Te 11.849529 5.900790 11.983005 7.637459 12.848774 17 H 1.966852 10.149497 0.985041 8.555622 2.398367 18 Te 11.244127 7.593748 11.086066 5.931379 12.214871 19 Cd 8.729769 7.672466 8.772029 6.023249 9.585409 20 Cd 9.497513 6.092050 9.877031 7.685198 10.378528 21 Te 9.071011 2.880424 8.588237 5.906587 10.231497 22 Te 10.785132 2.876057 10.810278 7.632412 11.863554 23 Te 9.459535 7.656175 8.665972 2.895927 10.496805 24 Te 8.158422 5.958954 7.076486 2.889393 9.314612 25 Cd 8.497509 4.131376 8.810410 7.707421 9.461919 26 Cd 6.261508 4.107569 5.984212 6.037503 7.388981 27 Cd 5.207634 6.223209 4.183858 4.186631 6.379541 28 Cd 7.069990 7.905338 6.509967 4.124679 8.001880 29 Cd 11.332120 4.545003 11.524418 8.064435 12.345815 30 Cd 10.195030 8.038399 9.758366 4.550485 11.162332 31 Te 10.136943 6.285124 10.674160 9.408260 10.952926 32 Te 8.712252 9.483299 8.507879 6.279286 9.450625 33 Cd 7.971954 4.560697 7.109566 4.531036 9.149033 34 Te 5.518784 6.317904 4.707224 6.296962 6.583177 11 12 13 14 15 11 Te 0.000000 12 Te 5.211403 0.000000 13 H 6.261524 3.595834 0.000000 14 Te 5.106226 5.141565 3.777752 0.000000 15 H 6.396854 4.281177 1.794597 5.041470 0.000000 16 Te 5.301175 7.476813 10.110145 8.620046 10.711407 17 H 8.718313 6.988564 3.457717 4.764726 4.054851 18 Te 5.267856 8.930542 10.067810 7.116968 10.852482 19 Cd 2.873247 7.237757 7.788602 5.147856 8.305130 20 Cd 2.872787 5.437233 7.868794 7.047815 8.144706 21 Te 8.971652 5.273619 7.134845 7.186975 8.622093 22 Te 7.504985 5.266326 8.647816 8.643961 9.539575 23 Te 7.593789 9.057111 8.717125 5.031261 10.061574 24 Te 9.015762 7.508669 7.107334 4.969779 8.867711 25 Cd 5.459004 2.869377 6.427487 7.095312 6.963222 26 Cd 7.279270 2.868290 4.257702 5.272650 5.686072 27 Cd 7.486470 5.540330 4.237144 2.869660 5.985287 28 Cd 5.649991 7.552910 6.607452 2.877924 7.660088 29 Cd 6.090539 6.060952 9.340105 8.811455 9.952490 30 Cd 6.137618 9.161003 9.356452 5.787775 10.355476 31 Te 5.121650 5.120329 8.305240 8.661812 8.395182 32 Te 5.226278 8.951794 8.371340 5.099437 8.964837 33 Cd 9.158253 6.089879 6.462777 5.815519 8.213214 34 Te 8.937408 5.170660 4.277107 5.182277 5.945379 16 17 18 19 20 16 Te 0.000000 17 H 12.906539 0.000000 18 Te 4.641217 11.815610 0.000000 19 Cd 5.481996 9.501002 2.964903 0.000000 20 Cd 2.958032 10.817778 5.403746 4.494194 0.000000 21 Te 8.711288 9.342020 10.043783 9.710736 8.416782 22 Te 5.410490 11.752296 8.712945 8.718880 5.572420 23 Te 8.756271 9.102120 5.424757 5.583414 8.781197 24 Te 10.112151 7.497122 8.769344 8.405884 9.795687 25 Cd 5.565506 9.788938 8.411546 7.440069 4.114111 26 Cd 8.706491 6.820816 9.721891 8.528592 7.432055 27 Cd 9.956810 4.730050 8.925858 7.590261 8.781028 28 Cd 8.569728 6.983853 5.562799 4.122333 7.630197 29 Cd 2.877166 12.495555 7.038077 7.228378 3.479628 30 Cd 7.047569 10.326109 2.866052 3.496732 7.222663 31 Te 4.535734 11.653028 8.153502 7.288877 2.894629 32 Te 8.228705 8.990119 4.515284 2.909390 7.346975 33 Cd 9.896427 7.684719 9.892995 9.370810 9.419893 34 Te 11.055519 5.235949 11.069640 9.730121 9.760222 21 22 23 24 25 21 Te 0.000000 22 Te 4.645268 0.000000 23 Te 8.769918 10.115948 0.000000 24 Te 5.424037 8.760906 4.729402 0.000000 25 Cd 5.455030 2.959611 9.854762 8.778333 0.000000 26 Cd 2.950957 5.429962 8.491381 5.563475 4.496488 27 Cd 5.582327 8.540643 5.690203 2.960697 7.590252 28 Cd 8.928837 9.982946 2.943643 5.557004 8.864835 29 Cd 7.043234 2.878890 9.944348 9.940738 3.467504 30 Cd 9.894916 9.900994 2.887632 7.103683 9.450619 31 Te 8.188352 4.550739 11.065920 11.038183 2.885476 32 Te 11.069853 11.074817 4.601718 8.269582 9.804126 33 Cd 2.871652 7.049838 7.112974 2.879973 7.240791 34 Te 4.524245 8.194446 8.362441 4.581988 7.331299 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.119356 0.000000 28 Cd 7.679042 4.845583 0.000000 29 Cd 7.198284 9.578350 9.615690 0.000000 30 Cd 9.422294 7.444762 3.428984 8.911377 0.000000 31 Te 7.284534 9.854839 9.922779 2.984074 9.899028 32 Te 9.780387 7.557604 2.857960 9.950432 3.012250 33 Cd 3.478501 3.452272 7.398730 8.909429 8.927218 34 Te 2.906898 2.855124 7.596710 9.919864 10.011546 31 32 33 34 31 Te 0.000000 32 Te 10.044726 0.000000 33 Cd 9.897788 9.970839 0.000000 34 Te 10.013234 10.167094 3.008451 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.038652 -0.125123 2.863067 2 16 0 -1.611338 0.726452 4.954892 3 52 0 0.352108 0.026966 -2.653356 4 6 0 -2.884250 -0.674982 5.221843 5 48 0 2.941921 1.148717 -2.106580 6 6 0 -4.179524 -0.109076 5.749937 7 48 0 0.042121 -2.818696 -2.424904 8 8 0 -5.017736 0.284079 4.709950 9 48 0 -1.984564 1.702960 -2.494436 10 8 0 -4.506230 0.005094 6.937488 11 52 0 2.585162 1.175169 2.932029 12 52 0 -0.475964 -3.025699 2.556613 13 1 0 -3.049776 -1.199203 4.279815 14 52 0 -2.398256 1.704625 1.952861 15 1 0 -2.450315 -1.347954 5.964777 16 52 0 5.289664 -0.334746 -1.370096 17 1 0 -5.852597 0.666704 5.066196 18 52 0 3.426398 3.914391 -1.488299 19 48 0 2.376331 3.497323 1.252881 20 48 0 4.241431 -0.589476 1.384222 21 52 0 -2.487914 -4.173788 -2.181003 22 52 0 2.104960 -4.694652 -1.719790 23 52 0 -1.916938 4.577466 -2.149420 24 52 0 -4.714798 0.769369 -2.343373 25 48 0 1.843623 -3.922555 1.125358 26 48 0 -2.599221 -3.404565 0.665758 27 48 0 -4.458845 0.269733 0.563614 28 48 0 -1.652940 4.215368 0.759915 29 48 0 4.376149 -3.047078 -1.075423 30 48 0 0.826531 5.119165 -1.429447 31 52 0 4.583748 -3.421092 1.877831 32 52 0 0.610547 5.796590 1.497684 33 48 0 -4.434328 -2.072777 -1.972175 34 52 0 -5.330071 -2.431053 0.877397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112549 0.0110680 0.0081008 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3251.8380471644 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12131 LenP2D= 29804. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.131699880 A.U. after 15 cycles Convg = 0.4046D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12131 LenP2D= 29804. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000339499 0.000220054 0.000889441 2 16 0.000513641 0.000144804 -0.000520763 3 52 -0.000551788 -0.000498765 0.002336182 4 6 0.000215072 -0.000412957 -0.000156707 5 48 -0.000688921 0.000142356 -0.000795020 6 6 -0.000666766 0.000299477 0.001309117 7 48 0.000465047 -0.000312609 -0.000699208 8 8 -0.000447086 -0.000288191 -0.000451507 9 48 0.000427359 0.000395369 -0.000664629 10 8 0.000143361 0.000008347 -0.000661522 11 52 -0.000055648 -0.000097806 -0.000138955 12 52 0.000144747 -0.000030845 -0.000583289 13 1 0.000089648 0.000197880 -0.000293393 14 52 0.000199801 0.000738040 0.000159287 15 1 0.000146065 -0.000119855 0.000128405 16 52 -0.000040274 -0.000221117 -0.000142960 17 1 0.000235763 0.000013487 0.000091689 18 52 -0.000044403 0.000133456 -0.000121667 19 48 -0.000149466 -0.000552650 -0.000121969 20 48 -0.000069055 0.000419660 -0.000059175 21 52 0.000130554 -0.000122423 0.000014626 22 52 0.000051748 -0.000217178 -0.000216238 23 52 0.000038546 0.000307582 -0.000185970 24 52 0.000034483 0.000068560 -0.000041795 25 48 0.000154795 0.000045751 0.000311799 26 48 -0.000187052 -0.000375552 -0.000020131 27 48 -0.000005616 -0.000162244 0.000328890 28 48 0.000289124 -0.000236011 0.000221575 29 48 0.000053614 0.000084569 -0.000299278 30 48 0.000237741 -0.000018314 -0.000569420 31 52 -0.000063248 -0.000146405 0.000302888 32 52 -0.000227509 0.000289625 0.000668108 33 48 0.000031723 0.000210682 -0.000273670 34 52 -0.000066501 0.000093223 0.000255257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002336182 RMS 0.000417992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000999658 RMS 0.000216441 Search for a local minimum. Step number 43 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 42 41 43 ITU= 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00211 0.00268 0.00600 0.00872 Eigenvalues --- 0.00966 0.01088 0.01192 0.01358 0.01365 Eigenvalues --- 0.01502 0.01583 0.01809 0.01844 0.01957 Eigenvalues --- 0.02089 0.02334 0.02557 0.02631 0.03075 Eigenvalues --- 0.03479 0.03697 0.03828 0.04095 0.04422 Eigenvalues --- 0.04978 0.05245 0.05718 0.05853 0.05982 Eigenvalues --- 0.06042 0.06222 0.06471 0.06536 0.06541 Eigenvalues --- 0.06614 0.06687 0.06833 0.06915 0.07016 Eigenvalues --- 0.07103 0.07212 0.07246 0.07301 0.07331 Eigenvalues --- 0.07536 0.07583 0.07621 0.07661 0.07722 Eigenvalues --- 0.07770 0.07879 0.07949 0.07992 0.08139 Eigenvalues --- 0.08330 0.08351 0.08400 0.08619 0.08785 Eigenvalues --- 0.08877 0.09367 0.09428 0.09994 0.10110 Eigenvalues --- 0.10161 0.10672 0.10981 0.11456 0.11829 Eigenvalues --- 0.12129 0.12377 0.12932 0.14094 0.14165 Eigenvalues --- 0.14394 0.15287 0.15914 0.16110 0.16374 Eigenvalues --- 0.16601 0.16998 0.17458 0.18130 0.19886 Eigenvalues --- 0.20754 0.23223 0.25320 0.27462 0.29195 Eigenvalues --- 0.33907 0.37315 0.38421 0.44213 0.56137 Eigenvalues --- 0.87361 RFO step: Lambda=-1.18199965D-03 EMin= 8.86922157D-06 Quartic linear search produced a step of -0.00324. Iteration 1 RMS(Cart)= 0.05027893 RMS(Int)= 0.02023200 Iteration 2 RMS(Cart)= 0.01971171 RMS(Int)= 0.00523687 Iteration 3 RMS(Cart)= 0.00655066 RMS(Int)= 0.00161751 Iteration 4 RMS(Cart)= 0.00001655 RMS(Int)= 0.00161748 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00161748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.20078 0.00051 -0.00004 -0.01288 -0.01292 5.18786 R2 10.45460 0.00056 0.00001 0.60051 0.60316 11.05776 R3 5.53529 -0.00033 -0.00002 -0.01631 -0.01748 5.51781 R4 5.57341 -0.00038 -0.00001 -0.01318 -0.01418 5.55923 R5 5.89891 -0.00051 -0.00001 0.01941 0.01857 5.91748 R6 3.61308 0.00010 0.00001 -0.00399 -0.00397 3.60911 R7 5.43257 -0.00054 -0.00001 0.00037 0.00365 5.43622 R8 5.42653 -0.00052 -0.00001 -0.00011 0.00303 5.42956 R9 5.44236 -0.00059 -0.00002 0.00204 0.00476 5.44712 R10 2.85146 0.00020 0.00001 -0.00181 -0.00180 2.84966 R11 2.06112 -0.00023 0.00000 -0.00064 -0.00064 2.06048 R12 2.06417 -0.00012 0.00000 -0.00057 -0.00057 2.06360 R13 5.42946 -0.00007 -0.00002 0.00475 0.00541 5.43487 R14 5.43307 -0.00001 -0.00002 0.00423 0.00500 5.43807 R15 2.63123 0.00009 0.00000 0.00244 0.00244 2.63367 R16 2.33750 0.00066 0.00001 -0.00282 -0.00281 2.33469 R17 5.44321 -0.00010 -0.00001 0.00266 0.00333 5.44655 R18 5.43496 -0.00009 -0.00002 0.00642 0.00709 5.44205 R19 1.86146 -0.00019 0.00000 -0.00092 -0.00092 1.86054 R20 5.47251 -0.00017 -0.00002 0.00629 0.00649 5.47900 R21 5.46016 -0.00008 -0.00001 0.00736 0.00761 5.46777 R22 5.42965 0.00004 0.00000 0.00503 0.00436 5.43401 R23 5.42878 -0.00001 0.00000 0.00264 0.00184 5.43062 R24 5.42234 0.00013 0.00000 -0.00161 -0.00247 5.41987 R25 5.42028 0.00020 0.00001 0.00520 0.00452 5.42481 R26 5.42287 0.00005 0.00000 0.00043 0.00013 5.42300 R27 5.43849 0.00016 -0.00001 -0.00257 -0.00286 5.43563 R28 5.58987 -0.00028 -0.00001 -0.01247 -0.01324 5.57663 R29 5.43706 -0.00001 -0.00001 -0.00348 -0.00477 5.43229 R30 5.60286 -0.00044 -0.00002 -0.00626 -0.00679 5.59606 R31 5.41605 -0.00004 -0.00001 -0.00614 -0.00747 5.40859 R32 5.49795 -0.00046 -0.00001 -0.00086 -0.00080 5.49715 R33 5.47006 -0.00019 0.00000 -0.00032 -0.00040 5.46965 R34 5.57650 -0.00014 -0.00002 -0.00849 -0.00903 5.56747 R35 5.42663 -0.00010 -0.00001 -0.00447 -0.00579 5.42085 R36 5.59285 -0.00039 -0.00001 -0.01302 -0.01370 5.57915 R37 5.44031 -0.00003 -0.00001 -0.00310 -0.00438 5.43594 R38 5.56268 -0.00059 0.00000 -0.00828 -0.00862 5.55405 R39 5.45683 0.00008 -0.00003 -0.00137 -0.00275 5.45409 R40 5.59491 -0.00038 -0.00001 -0.01677 -0.01727 5.57764 R41 5.44236 0.00007 -0.00002 0.00183 0.00046 5.44282 R42 5.45276 -0.00007 -0.00001 0.00051 0.00041 5.45317 R43 5.49324 -0.00018 0.00000 -0.00109 -0.00114 5.49211 R44 5.39540 0.00003 0.00001 0.00155 0.00164 5.39705 R45 5.40076 -0.00028 -0.00002 -0.00200 -0.00193 5.39883 A1 2.48119 0.00007 0.00000 -0.04330 -0.04288 2.43831 A2 1.93545 -0.00030 0.00002 0.03879 0.03891 1.97435 A3 1.87398 -0.00011 0.00000 -0.00097 -0.00251 1.87146 A4 1.16832 0.00017 0.00000 0.00179 0.00191 1.17022 A5 1.51878 0.00017 -0.00001 -0.00929 -0.00941 1.50937 A6 1.50465 0.00017 -0.00001 -0.01069 -0.01096 1.49369 A7 1.31453 -0.00011 0.00000 -0.04333 -0.04255 1.27198 A8 2.17955 0.00018 -0.00001 0.01089 0.01019 2.18974 A9 2.00840 -0.00008 0.00000 -0.02209 -0.02242 1.98598 A10 2.01983 0.00000 0.00000 -0.01334 -0.01397 2.00586 A11 1.83358 0.00002 0.00002 -0.00412 -0.00411 1.82947 A12 1.45525 -0.00031 0.00001 -0.08403 -0.08414 1.37111 A13 1.45635 -0.00025 0.00001 -0.08419 -0.08421 1.37214 A14 1.47432 -0.00008 0.00001 -0.07281 -0.07376 1.40056 A15 2.05872 -0.00017 0.00001 -0.03444 -0.04489 2.01383 A16 2.08673 -0.00012 0.00001 -0.03010 -0.04035 2.04638 A17 2.07684 0.00005 0.00000 -0.02451 -0.03509 2.04175 A18 1.92353 0.00085 0.00002 -0.00676 -0.00674 1.91679 A19 1.91000 -0.00006 0.00000 0.00381 0.00379 1.91379 A20 1.85675 -0.00050 -0.00002 0.00495 0.00493 1.86168 A21 1.93078 -0.00017 0.00001 -0.00302 -0.00301 1.92777 A22 1.91138 -0.00006 0.00000 0.00125 0.00125 1.91263 A23 1.93009 -0.00005 -0.00001 0.00001 0.00000 1.93009 A24 2.19372 0.00020 0.00000 0.02300 0.02395 2.21767 A25 2.17495 0.00019 -0.00001 0.01689 0.01759 2.19254 A26 1.87953 -0.00035 0.00000 -0.02197 -0.02566 1.85388 A27 1.94040 0.00100 0.00002 -0.00312 -0.00310 1.93730 A28 2.21098 -0.00063 -0.00002 0.00364 0.00362 2.21460 A29 2.13178 -0.00037 0.00000 -0.00049 -0.00050 2.13128 A30 2.17457 -0.00001 0.00000 0.01280 0.01347 2.18804 A31 2.19994 0.00013 0.00000 0.02172 0.02243 2.22237 A32 1.87798 -0.00010 0.00000 -0.01685 -0.02056 1.85742 A33 1.92812 -0.00008 0.00000 -0.00260 -0.00260 1.92552 A34 2.17156 0.00001 0.00000 0.00930 0.00964 2.18120 A35 2.19138 0.00001 0.00000 0.00950 0.00984 2.20122 A36 1.91405 0.00000 0.00000 -0.00986 -0.01374 1.90031 A37 1.85449 -0.00005 0.00000 0.00634 0.00582 1.86032 A38 1.80398 -0.00018 0.00001 -0.00298 -0.00301 1.80097 A39 1.79618 0.00017 -0.00001 -0.00424 -0.00423 1.79195 A40 1.81250 -0.00018 0.00001 0.00094 0.00107 1.81358 A41 1.88406 -0.00014 0.00001 0.00247 0.00210 1.88616 A42 1.80113 0.00008 -0.00001 -0.00404 -0.00412 1.79702 A43 1.97235 0.00012 0.00000 0.02955 0.02885 2.00121 A44 2.02248 0.00005 0.00000 0.03544 0.03459 2.05707 A45 2.00591 -0.00009 -0.00001 -0.00215 -0.00429 2.00162 A46 1.56437 0.00024 0.00000 0.01615 0.01750 1.58187 A47 1.82714 0.00002 0.00000 0.00129 0.00061 1.82776 A48 1.27755 -0.00014 0.00000 0.00106 0.00081 1.27836 A49 1.57462 0.00015 0.00000 0.01869 0.01999 1.59462 A50 1.82960 0.00005 0.00000 0.00118 0.00063 1.83023 A51 1.28583 -0.00014 -0.00001 0.00224 0.00190 1.28773 A52 2.25011 -0.00019 0.00001 -0.00643 -0.00748 2.24263 A53 2.25706 0.00045 0.00001 0.00783 0.00841 2.26547 A54 1.75339 -0.00027 -0.00001 0.00214 0.00242 1.75581 A55 2.28245 -0.00030 0.00001 0.00193 0.00101 2.28346 A56 2.18609 0.00035 0.00000 -0.00249 -0.00171 2.18438 A57 1.77329 -0.00006 -0.00001 0.00222 0.00229 1.77559 A58 1.56298 0.00013 0.00000 0.01467 0.01585 1.57883 A59 1.83103 0.00006 0.00000 -0.00035 -0.00088 1.83015 A60 1.28029 -0.00005 0.00000 0.00249 0.00211 1.28240 A61 1.57299 0.00019 0.00000 0.01607 0.01736 1.59035 A62 1.82082 0.00008 0.00000 0.00202 0.00139 1.82221 A63 1.27154 -0.00011 -0.00001 0.00002 -0.00044 1.27110 A64 1.56854 0.00008 0.00000 0.01323 0.01406 1.58261 A65 1.81120 0.00022 0.00000 -0.00027 -0.00106 1.81014 A66 1.25712 -0.00023 -0.00001 -0.00247 -0.00251 1.25462 A67 1.59497 -0.00003 0.00000 0.00714 0.00797 1.60294 A68 1.80656 0.00002 0.00000 -0.00226 -0.00316 1.80339 A69 1.26452 -0.00014 0.00000 -0.00179 -0.00184 1.26268 A70 2.25549 -0.00011 0.00000 0.00186 0.00095 2.25643 A71 2.19355 0.00023 0.00000 -0.00590 -0.00530 2.18826 A72 1.78460 -0.00011 0.00000 0.00423 0.00449 1.78909 A73 2.26850 -0.00014 0.00001 -0.00260 -0.00354 2.26496 A74 2.21829 0.00032 0.00000 0.00484 0.00545 2.22374 A75 1.76498 -0.00016 -0.00001 0.00122 0.00139 1.76637 A76 2.04096 0.00006 0.00001 -0.00868 -0.00909 2.03187 A77 2.26386 0.00005 0.00000 -0.01725 -0.01692 2.24694 A78 1.81436 -0.00008 -0.00001 0.00734 0.00694 1.82130 A79 2.08722 -0.00004 0.00001 -0.01791 -0.01822 2.06900 A80 2.19049 0.00027 0.00001 -0.01001 -0.00984 2.18065 A81 1.83186 -0.00021 -0.00001 0.00848 0.00812 1.83998 A82 2.44505 -0.00026 0.00001 -0.01263 -0.01485 2.43020 A83 2.46205 -0.00042 0.00000 -0.00855 -0.01064 2.45141 A84 1.58403 -0.00015 0.00000 -0.00214 -0.00338 1.58065 A85 1.59251 -0.00019 0.00000 -0.00540 -0.00634 1.58618 A86 2.46333 -0.00018 0.00000 -0.00556 -0.00764 2.45569 A87 1.59293 -0.00018 0.00000 0.00178 0.00079 1.59372 D1 1.57290 0.00015 -0.00002 -0.05770 -0.05696 1.51594 D2 -2.72721 0.00007 -0.00001 -0.05680 -0.05733 -2.78454 D3 -0.29194 -0.00006 0.00000 -0.00623 -0.00628 -0.29823 D4 1.64837 0.00001 0.00000 -0.02028 -0.02047 1.62790 D5 2.16382 -0.00015 0.00002 0.03360 0.03304 2.19686 D6 -2.03833 -0.00021 0.00003 0.03141 0.03132 -2.00700 D7 0.05758 -0.00010 0.00002 0.03513 0.03470 0.09229 D8 0.05189 0.00009 0.00000 0.00910 0.00871 0.06060 D9 2.13293 0.00003 0.00000 0.00692 0.00699 2.13992 D10 -2.05434 0.00014 0.00000 0.01064 0.01037 -2.04397 D11 -2.13435 -0.00006 0.00000 -0.00415 -0.00413 -2.13848 D12 -0.05331 -0.00012 0.00000 -0.00634 -0.00585 -0.05916 D13 2.04260 -0.00001 0.00000 -0.00262 -0.00247 2.04014 D14 2.09204 -0.00002 0.00000 -0.00285 -0.00304 2.08900 D15 -2.11011 -0.00009 0.00000 -0.00504 -0.00476 -2.11486 D16 -0.01419 0.00002 0.00000 -0.00132 -0.00138 -0.01557 D17 -1.62966 -0.00009 -0.00001 0.03242 0.03269 -1.59696 D18 2.76911 -0.00020 0.00000 0.03603 0.03650 2.80561 D19 0.91417 -0.00005 0.00000 -0.00560 -0.00526 0.90891 D20 -0.97025 -0.00015 0.00001 -0.00199 -0.00144 -0.97170 D21 2.36772 0.00026 -0.00002 -0.02675 -0.02702 2.34070 D22 0.48330 0.00016 -0.00001 -0.02314 -0.02321 0.46009 D23 -0.34713 -0.00003 0.00000 0.04325 0.04222 -0.30492 D24 -2.23155 -0.00013 0.00001 0.04686 0.04603 -2.18553 D25 -2.77879 0.00017 -0.00001 -0.05066 -0.05063 -2.82942 D26 1.60045 0.00021 -0.00001 -0.04748 -0.04728 1.55316 D27 0.99188 0.00006 0.00000 0.00176 0.00126 0.99313 D28 -0.91207 0.00009 0.00000 0.00494 0.00461 -0.90747 D29 -0.46900 -0.00025 0.00001 0.02230 0.02234 -0.44666 D30 -2.37295 -0.00021 0.00002 0.02547 0.02569 -2.34726 D31 2.24338 0.00002 -0.00001 -0.04995 -0.04932 2.19405 D32 0.33943 0.00006 -0.00001 -0.04677 -0.04597 0.29345 D33 -1.88960 -0.00010 0.00001 0.05812 0.05962 -1.82998 D34 2.02618 -0.00015 0.00002 -0.01096 -0.01091 2.01527 D35 1.20416 -0.00002 -0.00001 0.03122 0.03177 1.23593 D36 -1.16325 -0.00006 0.00001 -0.03786 -0.03875 -1.20200 D37 2.59200 0.00015 -0.00002 0.00554 0.00726 2.59926 D38 0.22459 0.00010 0.00000 -0.06355 -0.06327 0.16133 D39 -0.16313 -0.00016 0.00001 0.06248 0.06244 -0.10068 D40 -2.53053 -0.00020 0.00002 -0.00660 -0.00808 -2.53862 D41 -2.61368 0.00003 -0.00003 -0.03507 -0.03509 -2.64877 D42 -0.48671 0.00032 0.00000 -0.04069 -0.04071 -0.52742 D43 1.59891 -0.00006 -0.00002 -0.03580 -0.03581 1.56310 D44 1.39032 -0.00001 -0.00001 0.03507 0.03702 1.42734 D45 -1.43510 -0.00011 0.00001 -0.04043 -0.04118 -1.47628 D46 0.01247 0.00041 -0.00003 0.17190 0.16864 0.18111 D47 -2.81295 0.00031 -0.00001 0.09639 0.09045 -2.72250 D48 2.78285 -0.00026 0.00001 -0.09372 -0.08801 2.69484 D49 -0.04257 -0.00036 0.00003 -0.16922 -0.16620 -0.20877 D50 1.45490 0.00014 -0.00001 0.04287 0.04334 1.49824 D51 -1.38987 0.00004 0.00001 -0.03826 -0.04017 -1.43004 D52 2.83210 -0.00032 0.00001 -0.09387 -0.08825 2.74385 D53 -0.01267 -0.00041 0.00003 -0.17500 -0.17176 -0.18443 D54 0.05956 0.00039 -0.00003 0.17140 0.16883 0.22840 D55 -2.78521 0.00029 -0.00001 0.09027 0.08533 -2.69988 D56 1.52766 0.00000 -0.00001 0.04465 0.04570 1.57336 D57 -1.48209 -0.00012 0.00001 -0.04941 -0.05034 -1.53243 D58 0.14605 0.00038 -0.00002 0.17997 0.17690 0.32295 D59 -2.86370 0.00026 -0.00001 0.08591 0.08086 -2.78284 D60 2.91259 -0.00034 0.00001 -0.09051 -0.08598 2.82661 D61 -0.09716 -0.00046 0.00003 -0.18457 -0.18202 -0.27918 D62 1.53049 0.00013 0.00001 0.01979 0.01980 1.55029 D63 -1.61848 0.00024 0.00002 0.02326 0.02329 -1.59519 D64 -0.58413 -0.00024 -0.00001 0.02147 0.02146 -0.56267 D65 2.55009 -0.00012 0.00000 0.02494 0.02494 2.57503 D66 -2.71586 -0.00003 0.00000 0.02260 0.02260 -2.69326 D67 0.41836 0.00009 0.00001 0.02607 0.02608 0.44444 D68 -1.35740 -0.00014 0.00001 -0.08828 -0.08945 -1.44685 D69 -0.09184 -0.00023 0.00001 -0.08283 -0.08386 -0.17570 D70 1.51226 0.00001 -0.00001 -0.01872 -0.01843 1.49383 D71 2.77783 -0.00007 -0.00001 -0.01327 -0.01284 2.76498 D72 1.32497 0.00015 -0.00002 0.08142 0.08220 1.40717 D73 0.04820 0.00025 -0.00001 0.07404 0.07482 0.12301 D74 -1.54835 -0.00001 0.00000 0.01150 0.01111 -1.53724 D75 -2.82513 0.00010 0.00001 0.00412 0.00374 -2.82139 D76 -3.12359 0.00020 0.00003 0.01966 0.01968 -3.10391 D77 0.02499 0.00009 0.00002 0.01635 0.01637 0.04136 D78 -1.35898 -0.00018 0.00001 -0.08529 -0.08604 -1.44502 D79 -0.09131 -0.00019 0.00001 -0.07854 -0.07937 -0.17068 D80 1.53190 -0.00006 0.00000 -0.01194 -0.01173 1.52017 D81 2.79957 -0.00007 -0.00001 -0.00519 -0.00505 2.79451 D82 1.35415 0.00017 -0.00002 0.09145 0.09257 1.44672 D83 0.09193 0.00024 -0.00001 0.08729 0.08852 0.18046 D84 -1.53208 0.00008 0.00000 0.01850 0.01818 -1.51391 D85 -2.79430 0.00015 0.00000 0.01435 0.01413 -2.78017 D86 -1.46326 -0.00008 0.00001 -0.09300 -0.09427 -1.55753 D87 -0.21634 -0.00031 0.00000 -0.09210 -0.09317 -0.30951 D88 1.56451 0.00002 0.00000 -0.01074 -0.01101 1.55350 D89 2.81143 -0.00021 -0.00001 -0.00984 -0.00991 2.80152 D90 1.41248 0.00014 -0.00001 0.09777 0.09889 1.51136 D91 0.15096 0.00030 -0.00001 0.09775 0.09871 0.24967 D92 -1.61370 0.00004 0.00001 0.01439 0.01447 -1.59923 D93 -2.87522 0.00020 0.00000 0.01437 0.01430 -2.86092 D94 -1.81705 0.00009 -0.00001 -0.01236 -0.01157 -1.82861 D95 1.05205 0.00005 0.00000 0.00893 0.00943 1.06149 D96 0.07293 -0.00006 -0.00001 -0.01509 -0.01453 0.05840 D97 2.94203 -0.00009 0.00000 0.00619 0.00647 2.94850 D98 1.82155 -0.00003 0.00001 0.01407 0.01317 1.83472 D99 -0.95690 0.00002 0.00000 0.00663 0.00590 -0.95100 D100 -0.10640 0.00002 0.00001 0.00964 0.00930 -0.09710 D101 -2.88486 0.00007 0.00000 0.00220 0.00204 -2.88282 D102 -1.82892 0.00012 -0.00001 -0.01016 -0.00934 -1.83826 D103 0.91897 0.00012 -0.00001 -0.00864 -0.00795 0.91102 D104 0.13580 -0.00008 0.00000 -0.00860 -0.00818 0.12762 D105 2.88369 -0.00007 0.00000 -0.00708 -0.00679 2.87690 D106 1.78227 -0.00007 0.00001 0.01775 0.01713 1.79940 D107 -1.04091 -0.00014 0.00001 0.00034 -0.00002 -1.04094 D108 -0.12948 0.00015 0.00000 0.01753 0.01693 -0.11255 D109 -2.95267 0.00008 0.00000 0.00012 -0.00022 -2.95289 D110 -1.91059 -0.00004 0.00001 -0.02759 -0.02754 -1.93813 D111 0.54482 0.00000 -0.00001 -0.05931 -0.05888 0.48594 D112 0.46445 0.00007 0.00000 0.05796 0.05806 0.52251 D113 2.91986 0.00011 -0.00001 0.02624 0.02671 2.94658 D114 1.84594 0.00008 0.00000 0.02778 0.02819 1.87413 D115 -0.60326 0.00012 0.00000 0.05944 0.05946 -0.54380 D116 -0.50666 -0.00006 0.00001 -0.05703 -0.05698 -0.56364 D117 -2.95586 -0.00002 0.00001 -0.02536 -0.02571 -2.98158 D118 -0.54906 -0.00017 0.00000 -0.01324 -0.01476 -0.56382 D119 2.29191 -0.00013 0.00000 -0.00786 -0.00934 2.28257 D120 -2.38993 -0.00012 0.00000 -0.00941 -0.00988 -2.39980 D121 0.45104 -0.00008 0.00001 -0.00402 -0.00446 0.44658 D122 0.25187 -0.00004 0.00001 -0.02009 -0.02106 0.23081 D123 1.73647 0.00017 0.00001 -0.00270 -0.00207 1.73440 D124 0.60041 0.00024 0.00000 0.02268 0.02414 0.62455 D125 -2.32784 0.00018 0.00000 0.00487 0.00655 -2.32129 D126 2.43999 0.00026 0.00000 0.01808 0.01869 2.45869 D127 -0.48826 0.00020 -0.00001 0.00028 0.00110 -0.48715 D128 -0.21712 -0.00011 -0.00002 0.02514 0.02586 -0.19126 D129 -1.71442 -0.00022 -0.00002 0.00467 0.00392 -1.71049 D130 -1.23825 0.00030 0.00001 -0.02121 -0.02126 -1.25951 D131 1.68877 0.00024 0.00002 -0.00583 -0.00616 1.68261 D132 1.18418 -0.00023 0.00000 0.01071 0.01072 1.19491 D133 -1.67923 -0.00012 -0.00001 0.00477 0.00515 -1.67408 D134 -0.55443 -0.00018 0.00000 -0.02301 -0.02443 -0.57886 D135 2.32985 -0.00005 0.00000 -0.00821 -0.00976 2.32009 D136 -2.39957 -0.00020 0.00000 -0.01783 -0.01844 -2.41800 D137 0.48472 -0.00008 0.00000 -0.00303 -0.00377 0.48095 D138 0.23248 0.00001 0.00001 -0.01580 -0.01650 0.21598 D139 1.71511 0.00013 0.00001 0.00095 0.00156 1.71667 D140 0.54402 0.00006 0.00000 0.00860 0.01009 0.55411 D141 -2.27305 -0.00001 0.00000 0.00911 0.01056 -2.26248 D142 2.37604 0.00009 0.00000 0.00560 0.00608 2.38212 D143 -0.44103 0.00002 0.00000 0.00610 0.00656 -0.43447 D144 -0.25143 0.00003 -0.00001 0.01815 0.01905 -0.23238 D145 -1.74573 -0.00012 -0.00001 0.00140 0.00083 -1.74490 D146 -0.33408 0.00004 0.00000 0.02346 0.02183 -0.31225 D147 2.23956 0.00017 0.00000 -0.00691 -0.00829 2.23127 D148 -2.15863 -0.00019 0.00000 0.02798 0.02746 -2.13117 D149 0.41501 -0.00005 0.00000 -0.00239 -0.00266 0.41235 D150 0.29656 0.00014 0.00002 -0.01773 -0.01856 0.27800 D151 1.78530 0.00008 0.00002 -0.00394 -0.00360 1.78170 D152 0.38586 -0.00005 0.00000 -0.02372 -0.02199 0.36387 D153 -2.22956 -0.00011 0.00000 0.00815 0.00970 -2.21985 D154 2.19635 -0.00001 -0.00001 -0.02828 -0.02777 2.16858 D155 -0.41906 -0.00007 0.00000 0.00359 0.00393 -0.41514 D156 -0.25889 -0.00006 -0.00001 0.00751 0.00833 -0.25056 D157 -1.77978 0.00002 -0.00001 -0.00048 -0.00084 -1.78062 D158 -1.16044 0.00019 0.00000 -0.00699 -0.00686 -1.16730 D159 1.67219 0.00018 0.00000 -0.00563 -0.00585 1.66633 D160 1.19625 -0.00005 -0.00001 0.02133 0.02116 1.21741 D161 -1.69834 -0.00007 -0.00001 0.00862 0.00879 -1.68955 D162 -0.88677 0.00027 0.00000 0.02818 0.02801 -0.85877 D163 1.63361 0.00034 0.00000 -0.00401 -0.00411 1.62950 D164 0.89354 -0.00047 -0.00001 -0.03215 -0.03214 0.86140 D165 -1.63594 -0.00047 -0.00001 0.00339 0.00347 -1.63247 Item Value Threshold Converged? Maximum Force 0.001000 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.429865 0.001800 NO RMS Displacement 0.044452 0.001200 NO Predicted change in Energy=-1.086013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.597450 0.706677 0.477846 2 16 0 0.931537 -0.363568 -1.960965 3 52 0 0.577185 -0.182709 6.170673 4 6 0 -0.709253 0.489877 -2.437406 5 48 0 3.453018 -0.184841 6.099200 6 6 0 -1.521208 -0.421227 -3.323189 7 48 0 -0.663056 2.377154 5.765481 8 8 0 -2.342320 -1.253534 -2.564655 9 48 0 -0.772105 -2.478929 5.068160 10 8 0 -1.503931 -0.463708 -4.557800 11 52 0 4.429837 0.413382 1.123890 12 52 0 0.016404 3.164985 0.811475 13 1 0 -1.267574 0.740814 -1.535079 14 52 0 -0.034804 -1.954935 0.717025 15 1 0 -0.443316 1.394416 -2.988382 16 52 0 5.188252 2.108665 6.084529 17 1 0 -2.841935 -1.867158 -3.150487 18 52 0 5.112558 -2.452322 5.478208 19 48 0 4.689650 -2.056032 2.574167 20 48 0 4.844459 2.391092 3.167235 21 52 0 -3.359432 2.796272 4.837628 22 52 0 0.623139 4.953388 5.720501 23 52 0 0.456776 -5.063170 4.601432 24 52 0 -3.521798 -2.574307 4.172629 25 48 0 1.385147 4.588076 2.891663 26 48 0 -2.476828 2.459279 2.047032 27 48 0 -2.779044 -1.611887 1.483062 28 48 0 1.268041 -4.228893 1.902540 29 48 0 3.434966 4.348635 5.669699 30 48 0 3.285916 -4.494318 4.650407 31 52 0 4.204431 5.202962 2.919460 32 52 0 4.068028 -4.775055 1.747974 33 48 0 -4.261833 0.204094 4.003904 34 52 0 -4.493358 0.627823 1.034145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.745299 0.000000 3 Te 5.851516 8.141365 0.000000 4 C 3.723785 1.909857 8.729623 0.000000 5 Cd 5.986448 8.447253 2.876722 9.521207 0.000000 6 C 5.044409 2.806231 9.725922 1.507977 10.657402 7 Cd 5.988278 8.351782 2.873199 8.417322 4.859758 8 O 5.349862 3.445956 9.272332 2.392192 10.478093 9 Cd 6.069091 7.535632 2.882490 8.071634 4.917068 10 O 6.028772 3.561612 10.932070 2.457013 11.756733 11 Te 2.919899 4.728434 6.377168 6.252913 5.105463 12 Te 2.941819 4.579802 6.343700 4.270598 7.140846 13 H 3.501628 2.497424 7.977133 1.090360 9.023473 14 Te 3.131395 3.261579 5.766939 4.047520 6.653265 15 H 4.080741 2.456891 9.349708 1.092011 10.012973 16 Te 6.803993 9.431942 5.149734 10.489252 2.876008 17 H 6.284709 4.232592 10.070342 3.257673 11.314299 18 Te 6.880326 8.785507 5.118620 10.257044 2.877703 19 Cd 4.646377 6.128235 5.775515 7.793950 4.178095 20 Cd 4.540169 7.014097 5.818481 8.116054 4.143424 21 Te 6.924217 8.638163 5.113539 8.078925 7.542418 22 Te 6.816838 9.347195 5.155992 9.394128 5.878181 23 Te 7.183052 8.085586 5.127955 9.041083 5.917675 24 Te 7.114984 7.895603 5.149134 7.809751 7.620321 25 Cd 4.575680 6.947845 5.845092 7.041358 6.111065 26 Cd 4.704647 5.970717 5.771612 5.207019 7.653399 27 Cd 5.053702 5.214215 5.939740 4.906274 7.885670 28 Cd 5.147632 5.475458 5.921643 6.709069 6.224182 29 Cd 6.602702 9.311233 5.380610 9.888868 4.553812 30 Cd 6.878338 8.143490 5.313983 9.541523 4.549563 31 Te 5.742335 8.094235 7.261732 8.663340 6.301094 32 Te 6.145434 6.561633 7.268831 8.249807 6.354642 33 Cd 6.856886 7.929249 5.316070 7.361587 8.003779 34 Te 6.116668 6.275589 7.263008 5.137134 9.458335 6 7 8 9 10 6 C 0.000000 7 Cd 9.548366 0.000000 8 O 1.393676 9.240834 0.000000 9 Cd 8.672372 4.907107 7.888411 0.000000 10 O 1.235463 10.740005 2.302032 9.861836 0.000000 11 Te 7.475828 7.165077 7.889618 7.140233 8.261991 12 Te 5.685123 5.062067 6.040294 7.113008 6.656422 13 H 2.147558 7.506080 2.488479 7.363084 3.262450 14 Te 4.570010 6.681961 4.072594 4.444160 5.675023 15 H 2.137874 8.811594 3.285939 8.945321 2.653413 16 Te 11.828878 5.866147 11.950828 7.589788 12.832053 17 H 1.965925 10.112181 0.984555 8.497331 2.395925 18 Te 11.206997 7.534194 11.031770 5.898993 12.184169 19 Cd 8.719297 7.647816 8.746433 6.019104 9.579191 20 Cd 9.516115 6.089647 9.888764 7.673097 10.398467 21 Te 8.962717 2.882189 8.498779 5.880063 10.116542 22 Te 10.736529 2.879809 10.768642 7.590230 11.811555 23 Te 9.394661 7.613636 8.584932 2.899359 10.435083 24 Te 8.051423 5.935197 6.966105 2.893421 9.205804 25 Cd 8.494963 4.164389 8.819854 7.702820 9.453137 26 Cd 6.168452 4.138041 5.922055 6.034832 7.287948 27 Cd 5.108804 6.223260 4.086950 4.199106 6.279829 28 Cd 7.041766 7.892485 6.468640 4.152797 7.974738 29 Cd 11.321982 4.548592 11.513728 8.042197 12.335035 30 Cd 10.162516 8.003430 9.707566 4.550148 11.134610 31 Te 10.167847 6.306937 10.706158 9.401823 10.982075 32 Te 8.712753 9.469826 8.490727 6.302596 9.455011 33 Cd 7.847824 4.558130 6.996798 4.528737 9.019687 34 Te 5.377783 6.333792 4.595415 6.306576 6.434125 11 12 13 14 15 11 Te 0.000000 12 Te 5.210309 0.000000 13 H 6.295858 3.609921 0.000000 14 Te 5.070254 5.121047 3.722736 0.000000 15 H 6.451421 4.217247 1.794069 5.011494 0.000000 16 Te 5.296897 7.461161 10.080037 8.520754 10.702450 17 H 8.737839 7.013538 3.448140 4.779681 4.051853 18 Te 5.257228 8.905241 10.004419 7.029338 10.832741 19 Cd 2.875553 7.225326 7.758658 5.077367 8.318346 20 Cd 2.873762 5.427581 7.886199 6.978444 8.175913 21 Te 8.952246 5.267079 7.015139 7.113823 8.468492 22 Te 7.498762 5.259757 8.600234 8.555266 9.468276 23 Te 7.607307 9.069743 8.620695 4.999139 10.005791 24 Te 9.024943 7.533639 6.974919 4.948126 8.746879 25 Cd 5.461065 2.868070 6.436956 7.039623 6.936690 26 Cd 7.262224 2.870684 4.152943 5.217057 5.533940 27 Cd 7.496578 5.575309 4.114477 2.869730 5.872589 28 Cd 5.670446 7.578025 6.553210 2.876410 7.646664 29 Cd 6.094290 6.057222 9.329475 8.735175 9.936340 30 Cd 6.150641 9.170171 9.295220 5.739960 10.340960 31 Te 5.120054 5.112389 8.348445 8.605656 8.426694 32 Te 5.238345 8.963087 8.346970 5.084207 8.991533 33 Cd 9.158789 6.104243 6.319334 5.773452 8.055433 34 Te 8.926222 5.179259 4.125453 5.162355 5.759447 16 17 18 19 20 16 Te 0.000000 17 H 12.867657 0.000000 18 Te 4.601734 11.750352 0.000000 19 Cd 5.469547 9.462141 2.961309 0.000000 20 Cd 2.951028 10.822521 5.373186 4.489165 0.000000 21 Te 8.665475 9.264198 9.986626 9.667255 8.382017 22 Te 5.391217 11.714138 8.663609 8.692979 5.559143 23 Te 8.719040 9.010452 5.409396 5.574038 8.767822 24 Te 10.072267 7.388526 8.733357 8.381621 9.780607 25 Cd 5.550269 9.800298 8.375620 7.427295 4.107252 26 Cd 8.670511 6.772412 9.669311 8.486713 7.406804 27 Cd 9.924405 4.641002 8.885095 7.561029 8.773715 28 Cd 8.545275 6.928404 5.542736 4.108505 7.629838 29 Cd 2.874641 12.483239 7.007425 7.223317 3.475770 30 Cd 7.019613 10.261895 2.862102 3.496639 7.213718 31 Te 4.534340 11.682557 8.122515 7.283382 2.894416 32 Te 8.212564 8.955355 4.516722 2.908968 7.346482 33 Cd 9.862074 7.582315 9.854407 9.342450 9.402529 34 Te 11.019657 5.144247 11.023185 9.690324 9.739303 21 22 23 24 25 21 Te 0.000000 22 Te 4.614487 0.000000 23 Te 8.740140 10.080249 0.000000 24 Te 5.414029 8.731701 4.712469 0.000000 25 Cd 5.432160 2.952361 9.845391 8.776031 0.000000 26 Cd 2.946181 5.415233 8.468662 5.563014 4.489992 27 Cd 5.569724 8.522533 5.666226 2.951560 7.600275 28 Cd 8.909612 9.965290 2.939079 5.552794 8.873050 29 Cd 7.018975 2.876574 9.929395 9.927987 3.460719 30 Cd 9.866529 9.873937 2.886178 7.089406 9.444362 31 Te 8.166000 4.553435 11.057459 11.034082 2.885693 32 Te 11.047086 11.058518 4.611547 8.266057 9.806839 33 Cd 2.868590 7.026055 7.096928 2.880215 7.234968 34 Te 4.522659 8.176245 8.343666 4.587772 7.327400 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.121139 0.000000 28 Cd 7.666588 4.837725 0.000000 29 Cd 7.186285 9.574428 9.615667 0.000000 30 Cd 9.398898 7.424569 3.419509 8.902752 0.000000 31 Te 7.275173 9.862775 9.930579 2.980901 9.893285 32 Te 9.760131 7.547066 2.856940 9.951001 3.019044 33 Cd 3.478714 3.442541 7.392336 8.899035 8.914122 34 Te 2.906298 2.855994 7.585217 9.909143 9.991535 31 32 33 34 31 Te 0.000000 32 Te 10.047477 0.000000 33 Cd 9.891529 9.963320 0.000000 34 Te 10.006890 10.148792 3.008756 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.005215 -0.160285 2.933892 2 16 0 -1.697644 0.600228 4.957248 3 52 0 0.356620 0.061225 -2.902224 4 6 0 -2.929862 -0.848222 5.133836 5 48 0 2.850406 1.269378 -2.129611 6 6 0 -4.249295 -0.336562 5.654696 7 48 0 0.168379 -2.770363 -2.452835 8 8 0 -5.082010 0.053948 4.607595 9 48 0 -2.040584 1.611158 -2.502388 10 8 0 -4.599058 -0.256386 6.836900 11 52 0 2.537943 1.273976 2.966280 12 52 0 -0.323253 -3.062979 2.576796 13 1 0 -3.064615 -1.334913 4.167472 14 52 0 -2.415807 1.565452 1.925668 15 1 0 -2.495586 -1.542550 5.856193 16 52 0 5.269035 -0.085367 -1.363897 17 1 0 -5.926312 0.418027 4.959662 18 52 0 3.231391 4.039733 -1.450525 19 48 0 2.199217 3.583816 1.287378 20 48 0 4.257359 -0.404436 1.389876 21 52 0 -2.285632 -4.254029 -2.163730 22 52 0 2.297410 -4.568921 -1.727772 23 52 0 -2.117738 4.484399 -2.121837 24 52 0 -4.735207 0.571263 -2.330613 25 48 0 2.021942 -3.839471 1.119762 26 48 0 -2.433682 -3.500850 0.680700 27 48 0 -4.464107 0.083617 0.567734 28 48 0 -1.839943 4.142015 0.783983 29 48 0 4.503162 -2.841160 -1.076484 30 48 0 0.594579 5.151375 -1.394856 31 52 0 4.737842 -3.217816 1.871197 32 52 0 0.349328 5.814526 1.540227 33 48 0 -4.333100 -2.255818 -1.954363 34 52 0 -5.205615 -2.654670 0.897347 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112468 0.0110571 0.0081404 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3254.1642772646 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12138 LenP2D= 29832. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.132932537 A.U. after 14 cycles Convg = 0.6521D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12138 LenP2D= 29832. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000732209 -0.000068448 0.000680368 2 16 0.001242325 -0.000131038 0.000305418 3 52 -0.000439023 -0.000506188 0.002737216 4 6 -0.000119569 0.000174015 -0.000584103 5 48 -0.000607267 0.000177118 -0.001023436 6 6 -0.001134327 -0.000124505 0.003053423 7 48 0.000473888 -0.000115366 -0.000861046 8 8 0.000109544 -0.000528963 -0.000526992 9 48 0.000347213 0.000275496 -0.000902484 10 8 0.000212658 0.000041873 -0.002319896 11 52 0.000279648 -0.000078066 -0.000167279 12 52 -0.000179866 0.000241672 -0.000476907 13 1 0.000211999 0.000331884 -0.000018059 14 52 0.000167781 0.000713756 0.000142751 15 1 0.000323341 0.000023691 0.000035637 16 52 -0.000018306 -0.000319612 0.000154379 17 1 -0.000437583 -0.000098762 -0.000134590 18 52 -0.000004094 0.000074891 0.000021849 19 48 -0.000070124 -0.000439762 -0.000307311 20 48 0.000005947 0.000350399 -0.000362677 21 52 0.000079293 -0.000064407 0.000250207 22 52 -0.000061943 -0.000237625 0.000069021 23 52 0.000041324 0.000196355 -0.000057753 24 52 -0.000030869 0.000032162 0.000264543 25 48 0.000085836 -0.000001265 0.000012630 26 48 0.000054288 -0.000290831 -0.000254563 27 48 0.000109728 0.000089235 -0.000220879 28 48 0.000306135 -0.000160865 0.000006129 29 48 0.000123041 0.000214313 -0.000047619 30 48 0.000334641 -0.000207455 -0.000657723 31 52 -0.000007292 0.000000048 0.000200117 32 52 -0.000317025 0.000251732 0.000924607 33 48 -0.000158438 0.000154269 -0.000244618 34 52 -0.000190695 0.000030249 0.000309638 ------------------------------------------------------------------- Cartesian Forces: Max 0.003053423 RMS 0.000592016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002320660 RMS 0.000297664 Search for a local minimum. Step number 44 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 43 44 DE= -1.23D-03 DEPred=-1.09D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 9.03D-01 DXNew= 5.0454D+00 2.7104D+00 Trust test= 1.14D+00 RLast= 9.03D-01 DXMaxT set to 3.00D+00 ITU= 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 ITU= 0 0 1 0 Eigenvalues --- -0.03238 0.00003 0.00117 0.00304 0.00350 Eigenvalues --- 0.00691 0.00888 0.01056 0.01187 0.01358 Eigenvalues --- 0.01374 0.01548 0.01671 0.01770 0.01880 Eigenvalues --- 0.02030 0.02219 0.02313 0.02560 0.02753 Eigenvalues --- 0.03161 0.03573 0.03814 0.03973 0.04245 Eigenvalues --- 0.04980 0.05026 0.05711 0.05790 0.05897 Eigenvalues --- 0.06022 0.06219 0.06243 0.06476 0.06516 Eigenvalues --- 0.06557 0.06653 0.06821 0.06875 0.06961 Eigenvalues --- 0.07024 0.07098 0.07204 0.07293 0.07309 Eigenvalues --- 0.07484 0.07553 0.07580 0.07628 0.07699 Eigenvalues --- 0.07740 0.07774 0.07934 0.07945 0.08082 Eigenvalues --- 0.08314 0.08332 0.08355 0.08589 0.08622 Eigenvalues --- 0.08831 0.09249 0.09343 0.09604 0.10064 Eigenvalues --- 0.10116 0.10364 0.10880 0.11242 0.11709 Eigenvalues --- 0.12009 0.12347 0.12747 0.13748 0.13950 Eigenvalues --- 0.14289 0.14910 0.15693 0.15872 0.15924 Eigenvalues --- 0.16535 0.16821 0.17331 0.17416 0.19774 Eigenvalues --- 0.20671 0.23181 0.23530 0.26845 0.28855 Eigenvalues --- 0.31829 0.37280 0.38325 0.44024 0.55694 Eigenvalues --- 0.81706 Eigenvalue 2 is 3.31D-05 Eigenvector: R2 D61 D58 D53 D54 1 0.59573 -0.22130 0.20984 -0.20680 0.20458 D46 D49 D91 D90 D82 1 0.20445 -0.20298 0.12012 0.11874 0.11441 Use linear search instead of GDIIS. RFO step: Lambda=-3.24615028D-02 EMin=-3.23801574D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 9.72D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.33D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09935700 RMS(Int)= 0.00225705 Iteration 2 RMS(Cart)= 0.00458929 RMS(Int)= 0.00040901 Iteration 3 RMS(Cart)= 0.00001845 RMS(Int)= 0.00040884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18786 0.00019 0.00000 -0.09512 -0.09512 5.09274 R2 11.05776 0.00058 0.00000 0.05556 0.05564 11.11340 R3 5.51781 -0.00001 0.00000 0.10911 0.10938 5.62718 R4 5.55923 0.00005 0.00000 0.12528 0.12482 5.68405 R5 5.91748 -0.00063 0.00000 -0.01237 -0.01249 5.90499 R6 3.60911 0.00075 0.00000 0.05567 0.05567 3.66477 R7 5.43622 -0.00036 0.00000 0.02931 0.02906 5.46528 R8 5.42956 -0.00027 0.00000 0.05262 0.05282 5.48238 R9 5.44712 -0.00027 0.00000 0.07387 0.07383 5.52094 R10 2.84966 0.00106 0.00000 0.05378 0.05378 2.90345 R11 2.06048 -0.00005 0.00000 0.01401 0.01401 2.07449 R12 2.06360 0.00008 0.00000 0.01321 0.01321 2.07681 R13 5.43487 -0.00003 0.00000 0.01785 0.01786 5.45272 R14 5.43807 0.00009 0.00000 0.02905 0.02899 5.46706 R15 2.63367 0.00020 0.00000 -0.00371 -0.00371 2.62995 R16 2.33469 0.00232 0.00000 0.04946 0.04946 2.38414 R17 5.44655 -0.00005 0.00000 0.02491 0.02521 5.47176 R18 5.44205 -0.00010 0.00000 0.00400 0.00402 5.44607 R19 1.86054 0.00036 0.00000 0.02719 0.02719 1.88773 R20 5.47900 -0.00007 0.00000 0.03213 0.03222 5.51121 R21 5.46777 0.00000 0.00000 0.02759 0.02740 5.49517 R22 5.43401 0.00002 0.00000 0.00173 0.00182 5.43583 R23 5.43062 0.00001 0.00000 0.00994 0.00982 5.44044 R24 5.41987 0.00014 0.00000 0.00983 0.00987 5.42973 R25 5.42481 0.00006 0.00000 -0.04203 -0.04230 5.38251 R26 5.42300 0.00006 0.00000 0.01183 0.01216 5.43517 R27 5.43563 0.00016 0.00000 0.01877 0.01851 5.45414 R28 5.57663 0.00010 0.00000 0.10330 0.10320 5.67983 R29 5.43229 0.00006 0.00000 0.03494 0.03495 5.46723 R30 5.59606 -0.00041 0.00000 0.04700 0.04708 5.64314 R31 5.40859 0.00007 0.00000 0.04923 0.04914 5.45773 R32 5.49715 -0.00043 0.00000 0.03084 0.03095 5.52810 R33 5.46965 -0.00008 0.00000 0.03462 0.03470 5.50435 R34 5.56747 0.00006 0.00000 0.07297 0.07294 5.64042 R35 5.42085 -0.00004 0.00000 0.03211 0.03203 5.45288 R36 5.57915 -0.00004 0.00000 0.09970 0.09972 5.67888 R37 5.43594 0.00005 0.00000 0.03625 0.03621 5.47214 R38 5.55405 -0.00057 0.00000 0.04981 0.04959 5.60365 R39 5.45409 0.00016 0.00000 0.04114 0.04107 5.49515 R40 5.57764 0.00001 0.00000 0.12824 0.12852 5.70616 R41 5.44282 0.00008 0.00000 0.01298 0.01287 5.45569 R42 5.45317 0.00006 0.00000 0.02424 0.02429 5.47746 R43 5.49211 -0.00007 0.00000 0.02279 0.02302 5.51513 R44 5.39705 0.00002 0.00000 -0.00759 -0.00739 5.38966 R45 5.39883 -0.00030 0.00000 0.01571 0.01567 5.41451 A1 2.43831 -0.00005 0.00000 -0.02147 -0.02365 2.41465 A2 1.97435 -0.00039 0.00000 -0.04281 -0.04367 1.93068 A3 1.87146 0.00007 0.00000 0.07385 0.07439 1.94585 A4 1.17022 -0.00005 0.00000 -0.04429 -0.04278 1.12744 A5 1.50937 0.00021 0.00000 -0.00244 -0.00278 1.50659 A6 1.49369 0.00017 0.00000 -0.00780 -0.00750 1.48619 A7 1.27198 -0.00002 0.00000 0.01511 0.01523 1.28721 A8 2.18974 0.00017 0.00000 -0.01095 -0.01087 2.17887 A9 1.98598 0.00002 0.00000 0.02005 0.01964 2.00562 A10 2.00586 -0.00001 0.00000 -0.00797 -0.00756 1.99831 A11 1.82947 0.00037 0.00000 0.07107 0.07107 1.90054 A12 1.37111 -0.00033 0.00000 -0.00315 -0.00312 1.36799 A13 1.37214 -0.00024 0.00000 0.00307 0.00283 1.37497 A14 1.40056 -0.00018 0.00000 -0.02032 -0.02041 1.38015 A15 2.01383 -0.00021 0.00000 0.00214 0.00214 2.01597 A16 2.04638 -0.00021 0.00000 -0.00404 -0.00430 2.04208 A17 2.04175 -0.00004 0.00000 -0.01092 -0.01103 2.03072 A18 1.91679 0.00129 0.00000 0.01812 0.01815 1.93494 A19 1.91379 -0.00044 0.00000 -0.05619 -0.05626 1.85754 A20 1.86168 -0.00066 0.00000 -0.00230 -0.00256 1.85912 A21 1.92777 -0.00002 0.00000 0.02848 0.02849 1.95626 A22 1.91263 -0.00011 0.00000 0.00884 0.00863 1.92126 A23 1.93009 -0.00006 0.00000 0.00199 0.00136 1.93145 A24 2.21767 0.00018 0.00000 -0.00951 -0.00996 2.20772 A25 2.19254 0.00017 0.00000 -0.00712 -0.00737 2.18518 A26 1.85388 -0.00030 0.00000 0.02342 0.02352 1.87739 A27 1.93730 0.00166 0.00000 0.04173 0.04154 1.97884 A28 2.21460 -0.00108 0.00000 -0.03926 -0.03943 2.17517 A29 2.13128 -0.00058 0.00000 -0.00259 -0.00278 2.12850 A30 2.18804 0.00001 0.00000 0.00085 0.00056 2.18859 A31 2.22237 0.00009 0.00000 -0.00640 -0.00652 2.21585 A32 1.85742 -0.00007 0.00000 0.00981 0.00993 1.86735 A33 1.92552 0.00023 0.00000 0.02477 0.02477 1.95028 A34 2.18120 0.00000 0.00000 -0.00517 -0.00538 2.17582 A35 2.20122 -0.00008 0.00000 -0.00928 -0.00911 2.19211 A36 1.90031 0.00008 0.00000 0.01509 0.01491 1.91522 A37 1.86032 -0.00014 0.00000 -0.01278 -0.01255 1.84777 A38 1.80097 -0.00020 0.00000 0.00254 0.00270 1.80367 A39 1.79195 0.00021 0.00000 0.00854 0.00859 1.80053 A40 1.81358 -0.00022 0.00000 -0.00234 -0.00240 1.81117 A41 1.88616 -0.00013 0.00000 0.01014 0.00977 1.89592 A42 1.79702 0.00013 0.00000 0.00615 0.00630 1.80332 A43 2.00121 0.00002 0.00000 -0.01685 -0.01725 1.98396 A44 2.05707 -0.00002 0.00000 -0.00766 -0.00749 2.04958 A45 2.00162 0.00005 0.00000 0.02816 0.02826 2.02988 A46 1.58187 0.00025 0.00000 -0.00817 -0.00828 1.57359 A47 1.82776 0.00004 0.00000 0.01754 0.01785 1.84561 A48 1.27836 -0.00008 0.00000 0.01847 0.01853 1.29689 A49 1.59462 0.00014 0.00000 -0.01300 -0.01318 1.58144 A50 1.83023 0.00016 0.00000 0.02001 0.02017 1.85039 A51 1.28773 -0.00011 0.00000 0.01348 0.01360 1.30133 A52 2.24263 -0.00014 0.00000 0.01278 0.01265 2.25527 A53 2.26547 0.00055 0.00000 0.00903 0.00866 2.27413 A54 1.75581 -0.00042 0.00000 -0.02731 -0.02714 1.72867 A55 2.28346 -0.00036 0.00000 -0.00902 -0.00906 2.27440 A56 2.18438 0.00033 0.00000 0.00206 0.00183 2.18620 A57 1.77559 0.00000 0.00000 0.00044 0.00045 1.77603 A58 1.57883 0.00014 0.00000 -0.00352 -0.00338 1.57545 A59 1.83015 0.00012 0.00000 0.01718 0.01725 1.84740 A60 1.28240 -0.00008 0.00000 0.00080 0.00079 1.28319 A61 1.59035 0.00016 0.00000 -0.01533 -0.01536 1.57499 A62 1.82221 0.00013 0.00000 0.01538 0.01538 1.83759 A63 1.27110 -0.00003 0.00000 0.02117 0.02150 1.29261 A64 1.58261 0.00004 0.00000 -0.01543 -0.01544 1.56717 A65 1.81014 0.00030 0.00000 0.01202 0.01211 1.82225 A66 1.25462 -0.00021 0.00000 0.01313 0.01324 1.26786 A67 1.60294 0.00003 0.00000 0.01601 0.01563 1.61857 A68 1.80339 0.00017 0.00000 0.02672 0.02673 1.83012 A69 1.26268 -0.00009 0.00000 0.01583 0.01602 1.27870 A70 2.25643 -0.00013 0.00000 0.00076 0.00069 2.25713 A71 2.18826 0.00022 0.00000 0.00471 0.00468 2.19294 A72 1.78909 -0.00008 0.00000 -0.00773 -0.00768 1.78142 A73 2.26496 -0.00016 0.00000 0.00104 0.00071 2.26567 A74 2.22374 0.00030 0.00000 0.00056 -0.00017 2.22357 A75 1.76637 -0.00013 0.00000 -0.00449 -0.00354 1.76283 A76 2.03187 -0.00008 0.00000 -0.04004 -0.03968 1.99219 A77 2.24694 0.00027 0.00000 0.05036 0.04978 2.29672 A78 1.82130 -0.00017 0.00000 -0.02719 -0.02701 1.79429 A79 2.06900 0.00000 0.00000 0.00992 0.00988 2.07888 A80 2.18065 0.00038 0.00000 0.00897 0.00838 2.18902 A81 1.83998 -0.00038 0.00000 -0.03205 -0.03164 1.80834 A82 2.43020 -0.00028 0.00000 -0.02127 -0.02141 2.40879 A83 2.45141 -0.00056 0.00000 -0.02509 -0.02529 2.42612 A84 1.58065 -0.00012 0.00000 0.01646 0.01648 1.59714 A85 1.58618 -0.00013 0.00000 0.02805 0.02790 1.61408 A86 2.45569 -0.00030 0.00000 -0.02553 -0.02563 2.43006 A87 1.59372 -0.00024 0.00000 0.00089 0.00076 1.59448 D1 1.51594 0.00031 0.00000 0.08801 0.08725 1.60319 D2 -2.78454 0.00006 0.00000 -0.00061 0.00096 -2.78357 D3 -0.29823 -0.00003 0.00000 0.01871 0.01965 -0.27857 D4 1.62790 -0.00006 0.00000 -0.02261 -0.02436 1.60354 D5 2.19686 -0.00038 0.00000 -0.10270 -0.10144 2.09542 D6 -2.00700 -0.00041 0.00000 -0.10037 -0.09905 -2.10605 D7 0.09229 -0.00031 0.00000 -0.10623 -0.10492 -0.01263 D8 0.06060 0.00004 0.00000 -0.01265 -0.01253 0.04807 D9 2.13992 0.00000 0.00000 -0.01032 -0.01013 2.12979 D10 -2.04397 0.00010 0.00000 -0.01618 -0.01600 -2.05997 D11 -2.13848 -0.00008 0.00000 -0.00295 -0.00294 -2.14142 D12 -0.05916 -0.00012 0.00000 -0.00062 -0.00055 -0.05971 D13 2.04014 -0.00002 0.00000 -0.00648 -0.00641 2.03372 D14 2.08900 -0.00002 0.00000 0.00637 0.00608 2.09509 D15 -2.11486 -0.00005 0.00000 0.00870 0.00848 -2.10638 D16 -0.01557 0.00005 0.00000 0.00284 0.00261 -0.01296 D17 -1.59696 0.00007 0.00000 0.05335 0.05308 -1.54389 D18 2.80561 -0.00003 0.00000 0.04735 0.04692 2.85254 D19 0.90891 -0.00005 0.00000 0.00598 0.00600 0.91491 D20 -0.97170 -0.00015 0.00000 -0.00002 -0.00015 -0.97185 D21 2.34070 0.00029 0.00000 -0.00369 -0.00346 2.33723 D22 0.46009 0.00019 0.00000 -0.00968 -0.00962 0.45047 D23 -0.30492 -0.00012 0.00000 -0.00508 -0.00511 -0.31002 D24 -2.18553 -0.00022 0.00000 -0.01108 -0.01126 -2.19679 D25 -2.82942 0.00010 0.00000 -0.00458 -0.00473 -2.83415 D26 1.55316 0.00010 0.00000 -0.01423 -0.01441 1.53876 D27 0.99313 0.00007 0.00000 0.00248 0.00229 0.99543 D28 -0.90747 0.00007 0.00000 -0.00717 -0.00738 -0.91485 D29 -0.44666 -0.00028 0.00000 0.00931 0.00922 -0.43744 D30 -2.34726 -0.00028 0.00000 -0.00033 -0.00046 -2.34771 D31 2.19405 0.00013 0.00000 0.01759 0.01757 2.21162 D32 0.29345 0.00013 0.00000 0.00794 0.00790 0.30135 D33 -1.82998 -0.00018 0.00000 -0.04839 -0.05084 -1.88082 D34 2.01527 -0.00027 0.00000 -0.06451 -0.06677 1.94850 D35 1.23593 0.00006 0.00000 0.02464 0.02460 1.26053 D36 -1.20200 -0.00003 0.00000 0.00853 0.00866 -1.19334 D37 2.59926 0.00028 0.00000 0.02141 0.02146 2.62072 D38 0.16133 0.00020 0.00000 0.00530 0.00552 0.16685 D39 -0.10068 -0.00013 0.00000 0.02213 0.02199 -0.07869 D40 -2.53862 -0.00022 0.00000 0.00601 0.00606 -2.53255 D41 -2.64877 0.00001 0.00000 0.00259 0.00273 -2.64604 D42 -0.52742 0.00052 0.00000 0.01345 0.01300 -0.51442 D43 1.56310 -0.00018 0.00000 -0.01637 -0.01606 1.54703 D44 1.42734 0.00010 0.00000 0.03059 0.03043 1.45777 D45 -1.47628 -0.00014 0.00000 -0.01410 -0.01396 -1.49023 D46 0.18111 0.00048 0.00000 0.02959 0.02970 0.21081 D47 -2.72250 0.00025 0.00000 -0.01510 -0.01469 -2.73719 D48 2.69484 -0.00023 0.00000 0.00612 0.00597 2.70081 D49 -0.20877 -0.00046 0.00000 -0.03857 -0.03842 -0.24719 D50 1.49824 0.00015 0.00000 0.00712 0.00694 1.50517 D51 -1.43004 -0.00005 0.00000 -0.02328 -0.02336 -1.45340 D52 2.74385 -0.00028 0.00000 0.00439 0.00411 2.74796 D53 -0.18443 -0.00049 0.00000 -0.02601 -0.02619 -0.21062 D54 0.22840 0.00049 0.00000 0.02526 0.02523 0.25362 D55 -2.69988 0.00029 0.00000 -0.00513 -0.00507 -2.70496 D56 1.57336 0.00005 0.00000 0.02174 0.02189 1.59525 D57 -1.53243 -0.00014 0.00000 -0.00459 -0.00428 -1.53671 D58 0.32295 0.00047 0.00000 0.03621 0.03631 0.35926 D59 -2.78284 0.00027 0.00000 0.00989 0.01014 -2.77270 D60 2.82661 -0.00032 0.00000 0.01711 0.01715 2.84376 D61 -0.27918 -0.00051 0.00000 -0.00921 -0.00902 -0.28821 D62 1.55029 0.00007 0.00000 -0.05137 -0.05152 1.49877 D63 -1.59519 0.00009 0.00000 -0.08653 -0.08646 -1.68166 D64 -0.56267 -0.00021 0.00000 -0.01148 -0.01149 -0.57416 D65 2.57503 -0.00019 0.00000 -0.04665 -0.04643 2.52860 D66 -2.69326 -0.00005 0.00000 -0.03845 -0.03862 -2.73188 D67 0.44444 -0.00003 0.00000 -0.07361 -0.07357 0.37087 D68 -1.44685 -0.00024 0.00000 -0.02998 -0.02975 -1.47660 D69 -0.17570 -0.00025 0.00000 -0.01428 -0.01417 -0.18987 D70 1.49383 0.00001 0.00000 0.00511 0.00552 1.49934 D71 2.76498 -0.00001 0.00000 0.02082 0.02110 2.78608 D72 1.40717 0.00025 0.00000 0.03434 0.03408 1.44125 D73 0.12301 0.00034 0.00000 0.02495 0.02492 0.14794 D74 -1.53724 0.00001 0.00000 0.00033 -0.00016 -1.53739 D75 -2.82139 0.00010 0.00000 -0.00905 -0.00932 -2.83071 D76 -3.10391 -0.00022 0.00000 -0.21401 -0.21435 2.96492 D77 0.04136 -0.00024 0.00000 -0.18070 -0.18037 -0.13901 D78 -1.44502 -0.00021 0.00000 -0.01670 -0.01670 -1.46172 D79 -0.17068 -0.00026 0.00000 -0.01809 -0.01818 -0.18886 D80 1.52017 -0.00003 0.00000 0.00693 0.00704 1.52721 D81 2.79451 -0.00008 0.00000 0.00554 0.00557 2.80008 D82 1.44672 0.00027 0.00000 0.02450 0.02441 1.47113 D83 0.18046 0.00026 0.00000 0.00757 0.00736 0.18782 D84 -1.51391 0.00009 0.00000 -0.00076 -0.00080 -1.51471 D85 -2.78017 0.00008 0.00000 -0.01769 -0.01785 -2.79802 D86 -1.55753 -0.00018 0.00000 -0.03016 -0.03019 -1.58772 D87 -0.30951 -0.00040 0.00000 -0.02136 -0.02150 -0.33100 D88 1.55350 -0.00001 0.00000 -0.00805 -0.00794 1.54556 D89 2.80152 -0.00024 0.00000 0.00075 0.00075 2.80227 D90 1.51136 0.00022 0.00000 0.01363 0.01369 1.52505 D91 0.24967 0.00031 0.00000 -0.00536 -0.00581 0.24386 D92 -1.59923 0.00005 0.00000 -0.00889 -0.00890 -1.60813 D93 -2.86092 0.00014 0.00000 -0.02788 -0.02839 -2.88931 D94 -1.82861 0.00014 0.00000 0.00691 0.00687 -1.82174 D95 1.06149 0.00002 0.00000 -0.03193 -0.03210 1.02939 D96 0.05840 -0.00005 0.00000 0.00873 0.00887 0.06727 D97 2.94850 -0.00016 0.00000 -0.03011 -0.03009 2.91841 D98 1.83472 -0.00013 0.00000 -0.01662 -0.01631 1.81841 D99 -0.95100 -0.00001 0.00000 0.01153 0.01176 -0.93924 D100 -0.09710 0.00001 0.00000 -0.00654 -0.00655 -0.10365 D101 -2.88282 0.00014 0.00000 0.02161 0.02153 -2.86129 D102 -1.83826 0.00015 0.00000 0.00477 0.00493 -1.83333 D103 0.91102 0.00016 0.00000 -0.00541 -0.00533 0.90569 D104 0.12762 -0.00002 0.00000 0.01723 0.01703 0.14465 D105 2.87690 -0.00001 0.00000 0.00705 0.00677 2.88367 D106 1.79940 -0.00014 0.00000 -0.01654 -0.01638 1.78302 D107 -1.04094 -0.00021 0.00000 -0.00061 -0.00039 -1.04133 D108 -0.11255 0.00010 0.00000 -0.02022 -0.02002 -0.13257 D109 -2.95289 0.00003 0.00000 -0.00429 -0.00403 -2.95692 D110 -1.93813 -0.00003 0.00000 -0.00104 -0.00094 -1.93907 D111 0.48594 -0.00008 0.00000 -0.04570 -0.04662 0.43932 D112 0.52251 0.00003 0.00000 0.00058 0.00042 0.52293 D113 2.94658 -0.00002 0.00000 -0.04408 -0.04526 2.90131 D114 1.87413 0.00005 0.00000 -0.01306 -0.01331 1.86081 D115 -0.54380 0.00020 0.00000 0.02073 0.02052 -0.52328 D116 -0.56364 -0.00003 0.00000 -0.01163 -0.01150 -0.57514 D117 -2.98158 0.00012 0.00000 0.02216 0.02234 -2.95924 D118 -0.56382 -0.00014 0.00000 0.01359 0.01365 -0.55017 D119 2.28257 -0.00017 0.00000 -0.00902 -0.00889 2.27368 D120 -2.39980 -0.00011 0.00000 -0.00600 -0.00609 -2.40590 D121 0.44658 -0.00014 0.00000 -0.02861 -0.02863 0.41796 D122 0.23081 -0.00016 0.00000 -0.01567 -0.01565 0.21516 D123 1.73440 0.00008 0.00000 -0.02487 -0.02473 1.70967 D124 0.62455 0.00021 0.00000 -0.01819 -0.01824 0.60631 D125 -2.32129 0.00019 0.00000 0.00928 0.00903 -2.31226 D126 2.45869 0.00035 0.00000 0.00578 0.00573 2.46442 D127 -0.48715 0.00032 0.00000 0.03325 0.03300 -0.45415 D128 -0.19126 -0.00013 0.00000 -0.00399 -0.00393 -0.19519 D129 -1.71049 -0.00019 0.00000 0.01235 0.01237 -1.69812 D130 -1.25951 0.00045 0.00000 0.03885 0.03903 -1.22048 D131 1.68261 0.00036 0.00000 0.01137 0.01189 1.69450 D132 1.19491 -0.00018 0.00000 -0.00481 -0.00505 1.18986 D133 -1.67408 0.00000 0.00000 0.01856 0.01841 -1.65568 D134 -0.57886 -0.00014 0.00000 0.02001 0.01998 -0.55888 D135 2.32009 -0.00002 0.00000 0.00764 0.00741 2.32750 D136 -2.41800 -0.00023 0.00000 0.00102 0.00097 -2.41703 D137 0.48095 -0.00011 0.00000 -0.01134 -0.01160 0.46935 D138 0.21598 -0.00003 0.00000 -0.01427 -0.01408 0.20190 D139 1.71667 0.00006 0.00000 -0.02329 -0.02299 1.69368 D140 0.55411 0.00001 0.00000 -0.01195 -0.01170 0.54241 D141 -2.26248 -0.00005 0.00000 -0.00536 -0.00508 -2.26757 D142 2.38212 0.00009 0.00000 0.00771 0.00758 2.38970 D143 -0.43447 0.00003 0.00000 0.01430 0.01420 -0.42027 D144 -0.23238 0.00014 0.00000 0.01877 0.01883 -0.21355 D145 -1.74490 0.00001 0.00000 0.03453 0.03416 -1.71074 D146 -0.31225 0.00003 0.00000 0.00428 0.00418 -0.30807 D147 2.23127 0.00016 0.00000 -0.01148 -0.01171 2.21957 D148 -2.13117 -0.00029 0.00000 -0.01263 -0.01261 -2.14378 D149 0.41235 -0.00015 0.00000 -0.02838 -0.02849 0.38386 D150 0.27800 0.00016 0.00000 0.00242 0.00247 0.28047 D151 1.78170 0.00004 0.00000 -0.01496 -0.01476 1.76695 D152 0.36387 -0.00007 0.00000 -0.00410 -0.00363 0.36024 D153 -2.21985 -0.00020 0.00000 -0.00172 -0.00271 -2.22257 D154 2.16858 0.00010 0.00000 0.01817 0.01896 2.18754 D155 -0.41514 -0.00003 0.00000 0.02055 0.01987 -0.39526 D156 -0.25056 0.00000 0.00000 0.02381 0.02389 -0.22667 D157 -1.78062 0.00005 0.00000 0.01135 0.01134 -1.76928 D158 -1.16730 0.00013 0.00000 -0.00101 -0.00113 -1.16842 D159 1.66633 0.00010 0.00000 -0.00809 -0.00828 1.65806 D160 1.21741 -0.00013 0.00000 -0.03591 -0.03542 1.18199 D161 -1.68955 -0.00016 0.00000 -0.02407 -0.02346 -1.71301 D162 -0.85877 0.00033 0.00000 0.03998 0.04088 -0.81789 D163 1.62950 0.00029 0.00000 -0.00910 -0.00926 1.62024 D164 0.86140 -0.00064 0.00000 -0.03011 -0.03029 0.83111 D165 -1.63247 -0.00060 0.00000 -0.01195 -0.01225 -1.64473 Item Value Threshold Converged? Maximum Force 0.002321 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.516317 0.001800 NO RMS Displacement 0.100652 0.001200 NO Predicted change in Energy=-6.770686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.546352 0.781165 0.493011 2 16 0 0.957699 -0.377120 -1.868068 3 52 0 0.618397 -0.193019 6.218005 4 6 0 -0.705763 0.364726 -2.534028 5 48 0 3.507400 -0.209107 6.085146 6 6 0 -1.444266 -0.653168 -3.416720 7 48 0 -0.633455 2.401803 5.876766 8 8 0 -2.252038 -1.526757 -2.694773 9 48 0 -0.776582 -2.471441 5.035498 10 8 0 -1.379386 -0.690237 -4.676140 11 52 0 4.445065 0.490837 1.109722 12 52 0 -0.058704 3.288789 0.920676 13 1 0 -1.293884 0.649496 -1.651913 14 52 0 -0.108974 -1.863040 0.672885 15 1 0 -0.437945 1.252051 -3.124559 16 52 0 5.240663 2.097108 6.140206 17 1 0 -2.841072 -2.066905 -3.294077 18 52 0 5.133550 -2.507878 5.421080 19 48 0 4.705164 -2.009419 2.508084 20 48 0 4.883784 2.446576 3.176362 21 52 0 -3.362877 2.847421 5.018996 22 52 0 0.670000 4.971945 5.907278 23 52 0 0.434395 -5.074977 4.525033 24 52 0 -3.552932 -2.493420 4.170972 25 48 0 1.366895 4.667150 3.000002 26 48 0 -2.523089 2.590287 2.166355 27 48 0 -2.856093 -1.457036 1.421770 28 48 0 1.196856 -4.174872 1.804444 29 48 0 3.505663 4.390848 5.825953 30 48 0 3.296154 -4.559665 4.552005 31 52 0 4.201576 5.272174 2.989678 32 52 0 4.005799 -4.724961 1.674793 33 48 0 -4.330881 0.286113 4.108491 34 52 0 -4.582473 0.795534 1.139064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.694964 0.000000 3 Te 5.880960 8.095282 0.000000 4 C 3.795841 1.939315 8.869192 0.000000 5 Cd 6.008188 8.353611 2.892101 9.610941 0.000000 6 C 5.127095 2.871230 9.863785 1.536437 10.723882 7 Cd 6.030161 8.380730 2.901152 8.654269 4.899689 8 O 5.469575 3.508208 9.458112 2.448370 10.582737 9 Cd 6.050592 7.419780 2.921557 8.083724 4.957058 10 O 6.119240 3.666781 11.086964 2.480999 11.828670 11 Te 2.977777 4.667151 6.419159 6.310614 5.111162 12 Te 3.007870 4.716891 6.375198 4.572069 7.184993 13 H 3.561598 2.484007 8.142620 1.097775 9.146126 14 Te 3.124785 3.130844 5.836643 3.950112 6.716117 15 H 4.152828 2.486120 9.512496 1.098999 10.125186 16 Te 6.875351 9.412653 5.159077 10.658493 2.885457 17 H 6.457788 4.395399 10.293643 3.324161 11.477122 18 Te 6.926158 8.666576 5.136172 10.277800 2.893042 19 Cd 4.671827 5.988205 5.810722 7.767728 4.179848 20 Cd 4.594825 6.988109 5.866224 8.257463 4.172303 21 Te 6.989598 8.746238 5.150965 8.382852 7.594718 22 Te 6.902530 9.441996 5.174560 9.714672 5.909804 23 Te 7.196391 7.950814 5.170447 8.984468 5.962718 24 Te 7.088935 7.829081 5.184802 7.825113 7.663579 25 Cd 4.627968 7.022122 5.876822 7.309737 6.154491 26 Cd 4.757453 6.099013 5.833661 5.509030 7.717534 27 Cd 5.025302 5.151142 6.055881 4.857065 7.987393 28 Cd 5.138512 5.288427 5.972377 6.561269 6.276171 29 Cd 6.731195 9.403382 5.431560 10.189949 4.607252 30 Cd 6.932655 8.011204 5.386421 9.511931 4.617629 31 Te 5.783833 8.126190 7.289006 8.869970 6.333107 32 Te 6.145153 6.383298 7.256291 8.112823 6.331868 33 Cd 6.917994 8.008009 5.401387 7.567742 8.098831 34 Te 6.162799 6.411822 7.336343 5.357806 9.535150 6 7 8 9 10 6 C 0.000000 7 Cd 9.816269 0.000000 8 O 1.391711 9.566853 0.000000 9 Cd 8.671327 4.947396 7.926317 0.000000 10 O 1.261635 11.021840 2.321013 9.892016 0.000000 11 Te 7.515427 7.222732 7.962165 7.173034 8.294297 12 Te 6.022609 5.067535 6.408719 7.115291 6.992940 13 H 2.198657 7.758076 2.596478 7.397927 3.308798 14 Te 4.468966 6.748655 4.005862 4.455138 5.621519 15 H 2.174373 9.076563 3.346255 8.975834 2.658232 16 Te 11.982785 5.887912 12.137951 7.635396 12.984132 17 H 1.991171 10.437781 0.998942 8.591134 2.437589 18 Te 11.172033 7.587553 11.017105 5.922809 12.152202 19 Cd 8.646283 7.701152 8.700882 6.053993 9.506581 20 Cd 9.649941 6.142810 10.058706 7.725480 10.522770 21 Te 9.332550 2.895529 8.936981 5.914346 10.509278 22 Te 11.092744 2.881937 11.169904 7.632601 12.176577 23 Te 9.281875 7.672661 8.481296 2.916409 10.352649 24 Te 8.087402 5.949478 7.054447 2.907921 9.286935 25 Cd 8.796745 4.172405 9.159237 7.726398 9.755347 26 Cd 6.546342 4.168140 6.376057 6.074814 7.673958 27 Cd 5.103964 6.299027 4.161211 4.290969 6.320851 28 Cd 6.829237 7.948994 6.257023 4.151608 7.796004 29 Cd 11.634900 4.592513 11.864736 8.127328 12.648126 30 Cd 10.061455 8.103015 9.617524 4.602350 11.044990 31 Te 10.393611 6.320746 10.963011 9.430325 11.200993 32 Te 8.497423 9.485252 8.275394 6.264492 9.252760 33 Cd 8.114406 4.612364 7.341150 4.593091 9.318493 34 Te 5.718588 6.373434 5.051958 6.351388 6.803226 11 12 13 14 15 11 Te 0.000000 12 Te 5.305489 0.000000 13 H 6.370820 3.887127 0.000000 14 Te 5.144982 5.158030 3.622366 0.000000 15 H 6.507870 4.544893 1.806762 4.922661 0.000000 16 Te 5.340305 7.533053 10.271953 8.613536 10.899384 17 H 8.889504 7.361330 3.531193 4.821068 4.101125 18 Te 5.296614 8.989688 10.065196 7.102481 10.872285 19 Cd 2.876517 7.299679 7.769427 5.154155 8.295506 20 Cd 2.878956 5.497784 8.043962 7.054631 8.333624 21 Te 9.044328 5.282858 7.322064 7.187837 8.798745 22 Te 7.572846 5.313212 8.926465 8.644230 9.830526 23 Te 7.663427 9.120697 8.597162 5.044882 9.965365 24 Te 9.068903 7.497199 6.991939 4.949226 8.772483 25 Cd 5.521764 2.873291 6.697880 7.087809 7.240897 26 Cd 7.353866 2.848300 4.456095 5.281149 5.842300 27 Cd 7.562968 5.531667 4.040483 2.876166 5.818565 28 Cd 5.727333 7.619955 6.436204 2.886206 7.511267 29 Cd 6.191559 6.162872 9.641154 8.873040 10.272086 30 Cd 6.219074 9.275767 9.310876 5.823595 10.327108 31 Te 5.143414 5.134644 8.550649 8.652148 8.664320 32 Te 5.264675 9.017154 8.248539 5.111337 8.860322 33 Cd 9.276409 6.117984 6.522089 5.852072 8.270731 34 Te 9.032726 5.169961 4.315750 5.224704 5.963556 16 17 18 19 20 16 Te 0.000000 17 H 13.101875 0.000000 18 Te 4.662029 11.821295 0.000000 19 Cd 5.508415 9.519141 2.986222 0.000000 20 Cd 3.005639 11.041353 5.444976 4.509367 0.000000 21 Te 8.708673 9.671094 10.051376 9.746120 8.459515 22 Te 5.404619 12.105287 8.723957 8.750801 5.620620 23 Te 8.783383 8.995313 5.429085 5.630737 8.842497 24 Te 10.113266 7.511033 8.775987 8.437748 9.827054 25 Cd 5.609998 10.132616 8.457561 7.480815 4.162999 26 Cd 8.735592 7.183792 9.757492 8.574481 7.476800 27 Cd 10.022626 4.755142 8.996285 7.658839 8.844347 28 Cd 8.630698 6.836907 5.599687 4.182407 7.701895 29 Cd 2.893134 12.851403 7.099744 7.308247 3.563671 30 Cd 7.114501 10.268417 2.888104 3.559027 7.314395 31 Te 4.592012 11.956026 8.204237 7.314857 2.912776 32 Te 8.246540 8.867613 4.496882 2.925346 7.379465 33 Cd 9.950982 7.909123 9.955136 9.459434 9.510338 34 Te 11.099528 5.556868 11.119771 9.798070 9.822756 21 22 23 24 25 21 Te 0.000000 22 Te 4.644001 0.000000 23 Te 8.799299 10.144297 0.000000 24 Te 5.411086 8.750977 4.763252 0.000000 25 Cd 5.455134 3.005132 9.904762 8.766392 0.000000 26 Cd 2.984781 5.464670 8.547886 5.560859 4.487794 27 Cd 5.632514 8.595634 5.791981 3.019567 7.604610 28 Cd 8.968674 10.038680 2.965323 5.566706 8.924104 29 Cd 7.085914 2.895733 10.036281 9.997793 3.554810 30 Cd 9.971243 9.979231 2.907910 7.164114 9.553265 31 Te 8.198689 4.590703 11.118116 11.037767 2.898548 32 Te 11.082510 11.093758 4.582718 8.267109 9.845391 33 Cd 2.885542 7.085301 7.184890 2.887025 7.272337 34 Te 4.555384 8.232056 8.431883 4.590168 7.338083 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.128695 0.000000 28 Cd 7.728930 4.894841 0.000000 29 Cd 7.278772 9.698789 9.740364 0.000000 30 Cd 9.522433 7.568013 3.479111 9.043148 0.000000 31 Te 7.286392 9.876806 9.983978 3.050490 9.996285 32 Te 9.817376 7.604532 2.865234 10.028970 2.968041 33 Cd 3.514146 3.525909 7.467590 9.011657 9.047095 34 Te 2.918480 2.852084 7.651687 10.015545 10.119243 31 32 33 34 31 Te 0.000000 32 Te 10.085136 0.000000 33 Cd 9.945621 10.026663 0.000000 34 Te 10.031181 10.223565 3.023293 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.050979 -0.094041 2.944301 2 16 0 -1.750704 0.764789 4.851177 3 52 0 0.407154 0.038125 -2.917298 4 6 0 -3.031939 -0.640941 5.229731 5 48 0 2.814571 1.424623 -2.113426 6 6 0 -4.364786 -0.050382 5.714909 7 48 0 0.385127 -2.819495 -2.417094 8 8 0 -5.223679 0.300244 4.677496 9 48 0 -2.125079 1.442343 -2.528112 10 8 0 -4.694349 0.075871 6.926178 11 52 0 2.463347 1.500843 2.985085 12 52 0 -0.186394 -3.080358 2.611347 13 1 0 -3.148165 -1.213604 4.300399 14 52 0 -2.566647 1.440800 1.905089 15 1 0 -2.587101 -1.265472 6.017055 16 52 0 5.316534 0.212238 -1.341308 17 1 0 -6.136660 0.526975 5.013566 18 52 0 2.990581 4.248984 -1.512010 19 48 0 1.993944 3.753584 1.259058 20 48 0 4.300243 -0.115736 1.468220 21 52 0 -1.987668 -4.458921 -2.159770 22 52 0 2.630956 -4.466034 -1.674988 23 52 0 -2.390705 4.330892 -2.226164 24 52 0 -4.745288 0.192459 -2.359886 25 48 0 2.238419 -3.723077 1.210276 26 48 0 -2.221924 -3.693080 0.715561 27 48 0 -4.501965 -0.252472 0.616793 28 48 0 -2.143204 4.035449 0.714006 29 48 0 4.759734 -2.610237 -1.034993 30 48 0 0.273965 5.228999 -1.485300 31 52 0 4.908629 -2.914833 1.996597 32 52 0 -0.037618 5.853749 1.399466 33 48 0 -4.202131 -2.617580 -1.980974 34 52 0 -5.060319 -3.036229 0.887570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0110663 0.0108991 0.0080118 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3224.0344090243 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12109 LenP2D= 29657. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.126396906 A.U. after 15 cycles Convg = 0.4991D-08 -V/T = 2.2248 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12109 LenP2D= 29657. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.001130941 0.004427119 0.004219396 2 16 -0.002739676 0.001511061 -0.011180807 3 52 -0.001658145 -0.000874250 0.000944248 4 6 -0.000284603 -0.008102943 0.002868019 5 48 -0.001229551 -0.000242025 -0.000860284 6 6 0.004524594 0.008931446 -0.024692989 7 48 0.000889959 -0.002118300 -0.000605672 8 8 -0.006481506 0.000579936 -0.003825625 9 48 0.001047859 0.001477529 -0.000052379 10 8 -0.002138810 0.000236113 0.030839261 11 52 -0.003322706 0.000164606 -0.000614983 12 52 0.003633686 -0.002355578 -0.001866567 13 1 -0.001377826 -0.001466831 -0.006376690 14 52 -0.001285158 -0.001929725 0.004347316 15 1 -0.001525707 -0.005744122 0.000993212 16 52 -0.001095176 0.000985558 -0.003550506 17 1 0.011534708 0.005487624 0.005088935 18 52 -0.001479124 0.000853448 -0.001886953 19 48 -0.000742272 -0.001841914 0.002066651 20 48 -0.001183939 0.001998801 0.003085380 21 52 0.000901200 -0.001378511 -0.002838960 22 52 0.001843808 -0.000625472 -0.003188302 23 52 0.000562643 0.002293344 -0.001649414 24 52 0.001500095 0.001455992 -0.002737420 25 48 0.001684706 -0.000005851 0.003415468 26 48 -0.002429586 -0.001280733 0.002978497 27 48 -0.000739328 -0.001009852 0.004642863 28 48 0.000581183 -0.000565608 0.002922593 29 48 -0.000850400 -0.001535309 -0.004448269 30 48 -0.001115777 0.002419332 0.000780840 31 52 -0.001348541 -0.002863006 0.003546886 32 52 0.000336645 0.000654800 -0.002059188 33 48 0.002348466 0.000089405 -0.000571386 34 52 0.000507338 0.000373917 0.000266830 ------------------------------------------------------------------- Cartesian Forces: Max 0.030839261 RMS 0.004980918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030900666 RMS 0.002744886 Search for a local minimum. Step number 45 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 44 ITU= 0 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.93758. Iteration 1 RMS(Cart)= 0.09523086 RMS(Int)= 0.00190585 Iteration 2 RMS(Cart)= 0.00435029 RMS(Int)= 0.00002445 Iteration 3 RMS(Cart)= 0.00001067 RMS(Int)= 0.00002392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.09274 0.00456 0.08918 0.00000 0.08918 5.18193 R2 11.11340 0.00107 -0.05217 0.00000 -0.05217 11.06123 R3 5.62718 -0.00421 -0.10255 0.00000 -0.10256 5.52462 R4 5.68405 -0.00490 -0.11703 0.00000 -0.11700 5.56705 R5 5.90499 0.00272 0.01171 0.00000 0.01172 5.91671 R6 3.66477 -0.00537 -0.05219 0.00000 -0.05219 3.61258 R7 5.46528 -0.00196 -0.02725 0.00000 -0.02723 5.43805 R8 5.48238 -0.00280 -0.04953 0.00000 -0.04954 5.43284 R9 5.52094 -0.00360 -0.06922 0.00000 -0.06922 5.45173 R10 2.90345 -0.01793 -0.05043 0.00000 -0.05043 2.85302 R11 2.07449 -0.00477 -0.01314 0.00000 -0.01314 2.06136 R12 2.07681 -0.00554 -0.01238 0.00000 -0.01238 2.06443 R13 5.45272 -0.00126 -0.01674 0.00000 -0.01674 5.43598 R14 5.46706 -0.00176 -0.02718 0.00000 -0.02717 5.43988 R15 2.62995 -0.00609 0.00348 0.00000 0.00348 2.63343 R16 2.38414 -0.03090 -0.04637 0.00000 -0.04637 2.33777 R17 5.47176 -0.00109 -0.02364 0.00000 -0.02365 5.44810 R18 5.44607 -0.00084 -0.00377 0.00000 -0.00377 5.44230 R19 1.88773 -0.01282 -0.02549 0.00000 -0.02549 1.86224 R20 5.51121 -0.00207 -0.03021 0.00000 -0.03021 5.48100 R21 5.49517 -0.00190 -0.02569 0.00000 -0.02568 5.46949 R22 5.43583 0.00021 -0.00171 0.00000 -0.00171 5.43412 R23 5.44044 -0.00052 -0.00920 0.00000 -0.00920 5.43124 R24 5.42973 -0.00038 -0.00925 0.00000 -0.00925 5.42048 R25 5.38251 0.00180 0.03966 0.00000 0.03967 5.42218 R26 5.43517 -0.00050 -0.01140 0.00000 -0.01142 5.42374 R27 5.45414 -0.00039 -0.01736 0.00000 -0.01734 5.43680 R28 5.67983 -0.00585 -0.09676 0.00000 -0.09675 5.58308 R29 5.46723 -0.00154 -0.03276 0.00000 -0.03276 5.43447 R30 5.64314 -0.00133 -0.04414 0.00000 -0.04414 5.59900 R31 5.45773 -0.00201 -0.04607 0.00000 -0.04607 5.41166 R32 5.52810 -0.00094 -0.02902 0.00000 -0.02903 5.49908 R33 5.50435 -0.00263 -0.03253 0.00000 -0.03253 5.47181 R34 5.64042 -0.00283 -0.06839 0.00000 -0.06839 5.57203 R35 5.45288 -0.00150 -0.03004 0.00000 -0.03003 5.42285 R36 5.67888 -0.00562 -0.09350 0.00000 -0.09350 5.58538 R37 5.47214 -0.00159 -0.03395 0.00000 -0.03394 5.43820 R38 5.60365 -0.00203 -0.04650 0.00000 -0.04648 5.55716 R39 5.49515 -0.00159 -0.03850 0.00000 -0.03850 5.45665 R40 5.70616 -0.00452 -0.12049 0.00000 -0.12051 5.58564 R41 5.45569 -0.00138 -0.01207 0.00000 -0.01206 5.44363 R42 5.47746 -0.00219 -0.02278 0.00000 -0.02278 5.45468 R43 5.51513 -0.00101 -0.02158 0.00000 -0.02160 5.49353 R44 5.38966 -0.00014 0.00693 0.00000 0.00692 5.39657 R45 5.41451 -0.00035 -0.01469 0.00000 -0.01469 5.39982 A1 2.41465 0.00342 0.02218 0.00000 0.02231 2.43696 A2 1.93068 -0.00099 0.04094 0.00000 0.04099 1.97168 A3 1.94585 -0.00159 -0.06975 0.00000 -0.06978 1.87607 A4 1.12744 0.00489 0.04011 0.00000 0.04003 1.16747 A5 1.50659 0.00006 0.00261 0.00000 0.00262 1.50921 A6 1.48619 0.00026 0.00704 0.00000 0.00702 1.49320 A7 1.28721 -0.00147 -0.01428 0.00000 -0.01428 1.27293 A8 2.17887 0.00036 0.01019 0.00000 0.01019 2.18906 A9 2.00562 -0.00076 -0.01842 0.00000 -0.01839 1.98723 A10 1.99831 -0.00007 0.00709 0.00000 0.00706 2.00537 A11 1.90054 -0.00528 -0.06664 0.00000 -0.06664 1.83390 A12 1.36799 -0.00072 0.00292 0.00000 0.00292 1.37091 A13 1.37497 -0.00074 -0.00266 0.00000 -0.00264 1.37233 A14 1.38015 0.00057 0.01913 0.00000 0.01914 1.39929 A15 2.01597 -0.00062 -0.00200 0.00000 -0.00200 2.01396 A16 2.04208 0.00002 0.00403 0.00000 0.00405 2.04613 A17 2.03072 0.00004 0.01034 0.00000 0.01035 2.04107 A18 1.93494 -0.00130 -0.01702 0.00000 -0.01702 1.91792 A19 1.85754 0.00497 0.05275 0.00000 0.05275 1.91029 A20 1.85912 0.00017 0.00240 0.00000 0.00241 1.86153 A21 1.95626 -0.00341 -0.02672 0.00000 -0.02672 1.92955 A22 1.92126 -0.00133 -0.00809 0.00000 -0.00808 1.91318 A23 1.93145 0.00126 -0.00128 0.00000 -0.00124 1.93021 A24 2.20772 0.00058 0.00933 0.00000 0.00936 2.21708 A25 2.18518 0.00065 0.00691 0.00000 0.00692 2.19210 A26 1.87739 -0.00123 -0.02205 0.00000 -0.02206 1.85534 A27 1.97884 -0.00576 -0.03895 0.00000 -0.03894 1.93990 A28 2.17517 0.00400 0.03697 0.00000 0.03698 2.21215 A29 2.12850 0.00181 0.00261 0.00000 0.00262 2.13112 A30 2.18859 0.00016 -0.00052 0.00000 -0.00051 2.18809 A31 2.21585 0.00041 0.00612 0.00000 0.00612 2.22197 A32 1.86735 -0.00060 -0.00931 0.00000 -0.00932 1.85803 A33 1.95028 -0.00560 -0.02322 0.00000 -0.02322 1.92707 A34 2.17582 -0.00005 0.00504 0.00000 0.00506 2.18088 A35 2.19211 0.00046 0.00854 0.00000 0.00854 2.20064 A36 1.91522 -0.00041 -0.01398 0.00000 -0.01397 1.90126 A37 1.84777 0.00057 0.01177 0.00000 0.01175 1.85952 A38 1.80367 -0.00030 -0.00253 0.00000 -0.00254 1.80113 A39 1.80053 -0.00013 -0.00805 0.00000 -0.00805 1.79248 A40 1.81117 -0.00012 0.00225 0.00000 0.00226 1.81343 A41 1.89592 -0.00025 -0.00916 0.00000 -0.00913 1.88679 A42 1.80332 -0.00038 -0.00591 0.00000 -0.00592 1.79740 A43 1.98396 0.00056 0.01617 0.00000 0.01619 2.00015 A44 2.04958 0.00043 0.00703 0.00000 0.00702 2.05659 A45 2.02988 -0.00023 -0.02649 0.00000 -0.02650 2.00338 A46 1.57359 0.00045 0.00777 0.00000 0.00777 1.58136 A47 1.84561 -0.00027 -0.01674 0.00000 -0.01675 1.82885 A48 1.29689 -0.00115 -0.01737 0.00000 -0.01737 1.27951 A49 1.58144 0.00060 0.01235 0.00000 0.01236 1.59380 A50 1.85039 -0.00132 -0.01891 0.00000 -0.01892 1.83148 A51 1.30133 -0.00007 -0.01275 0.00000 -0.01276 1.28857 A52 2.25527 -0.00104 -0.01186 0.00000 -0.01185 2.24342 A53 2.27413 -0.00003 -0.00812 0.00000 -0.00810 2.26604 A54 1.72867 0.00112 0.02545 0.00000 0.02544 1.75410 A55 2.27440 0.00022 0.00849 0.00000 0.00850 2.28290 A56 2.18620 0.00200 -0.00171 0.00000 -0.00170 2.18450 A57 1.77603 -0.00200 -0.00042 0.00000 -0.00042 1.77561 A58 1.57545 0.00029 0.00317 0.00000 0.00316 1.57861 A59 1.84740 -0.00066 -0.01617 0.00000 -0.01618 1.83123 A60 1.28319 0.00031 -0.00074 0.00000 -0.00074 1.28245 A61 1.57499 0.00066 0.01440 0.00000 0.01440 1.58939 A62 1.83759 -0.00013 -0.01442 0.00000 -0.01442 1.82317 A63 1.29261 -0.00138 -0.02016 0.00000 -0.02018 1.27243 A64 1.56717 0.00036 0.01447 0.00000 0.01447 1.58164 A65 1.82225 -0.00055 -0.01136 0.00000 -0.01136 1.81089 A66 1.26786 -0.00066 -0.01241 0.00000 -0.01242 1.25544 A67 1.61857 -0.00025 -0.01465 0.00000 -0.01463 1.60393 A68 1.83012 -0.00081 -0.02506 0.00000 -0.02506 1.80506 A69 1.27870 -0.00108 -0.01502 0.00000 -0.01503 1.26366 A70 2.25713 0.00015 -0.00065 0.00000 -0.00065 2.25648 A71 2.19294 0.00167 -0.00439 0.00000 -0.00439 2.18855 A72 1.78142 -0.00168 0.00720 0.00000 0.00719 1.78861 A73 2.26567 -0.00021 -0.00066 0.00000 -0.00064 2.26502 A74 2.22357 0.00114 0.00016 0.00000 0.00021 2.22378 A75 1.76283 -0.00089 0.00332 0.00000 0.00327 1.76609 A76 1.99219 0.00033 0.03720 0.00000 0.03718 2.02937 A77 2.29672 -0.00070 -0.04667 0.00000 -0.04664 2.25008 A78 1.79429 0.00085 0.02532 0.00000 0.02532 1.81960 A79 2.07888 -0.00075 -0.00926 0.00000 -0.00926 2.06962 A80 2.18902 -0.00065 -0.00785 0.00000 -0.00782 2.18120 A81 1.80834 0.00192 0.02966 0.00000 0.02964 1.83798 A82 2.40879 -0.00031 0.02008 0.00000 0.02008 2.42888 A83 2.42612 0.00120 0.02371 0.00000 0.02373 2.44985 A84 1.59714 -0.00080 -0.01545 0.00000 -0.01546 1.58168 A85 1.61408 -0.00083 -0.02616 0.00000 -0.02615 1.58792 A86 2.43006 0.00065 0.02403 0.00000 0.02404 2.45409 A87 1.59448 -0.00043 -0.00071 0.00000 -0.00070 1.59378 D1 1.60319 0.00069 -0.08180 0.00000 -0.08176 1.52143 D2 -2.78357 0.00214 -0.00090 0.00000 -0.00099 -2.78457 D3 -0.27857 -0.00032 -0.01843 0.00000 -0.01848 -0.29706 D4 1.60354 0.00147 0.02284 0.00000 0.02294 1.62648 D5 2.09542 0.00071 0.09511 0.00000 0.09504 2.19046 D6 -2.10605 0.00054 0.09287 0.00000 0.09280 -2.01326 D7 -0.01263 0.00065 0.09837 0.00000 0.09830 0.08567 D8 0.04807 0.00048 0.01175 0.00000 0.01174 0.05981 D9 2.12979 0.00031 0.00950 0.00000 0.00949 2.13928 D10 -2.05997 0.00041 0.01500 0.00000 0.01499 -2.04498 D11 -2.14142 0.00016 0.00276 0.00000 0.00276 -2.13866 D12 -0.05971 -0.00001 0.00051 0.00000 0.00051 -0.05919 D13 2.03372 0.00010 0.00601 0.00000 0.00601 2.03973 D14 2.09509 -0.00003 -0.00570 0.00000 -0.00569 2.08940 D15 -2.10638 -0.00019 -0.00795 0.00000 -0.00794 -2.11432 D16 -0.01296 -0.00009 -0.00245 0.00000 -0.00244 -0.01539 D17 -1.54389 -0.00355 -0.04976 0.00000 -0.04976 -1.59364 D18 2.85254 -0.00349 -0.04400 0.00000 -0.04398 2.80856 D19 0.91491 -0.00001 -0.00563 0.00000 -0.00563 0.90929 D20 -0.97185 0.00004 0.00014 0.00000 0.00015 -0.97170 D21 2.33723 0.00028 0.00325 0.00000 0.00324 2.34047 D22 0.45047 0.00034 0.00902 0.00000 0.00901 0.45948 D23 -0.31002 0.00143 0.00479 0.00000 0.00479 -0.30523 D24 -2.19679 0.00149 0.01056 0.00000 0.01057 -2.18622 D25 -2.83415 0.00310 0.00444 0.00000 0.00445 -2.82970 D26 1.53876 0.00368 0.01351 0.00000 0.01352 1.55228 D27 0.99543 -0.00035 -0.00215 0.00000 -0.00214 0.99329 D28 -0.91485 0.00023 0.00692 0.00000 0.00693 -0.90792 D29 -0.43744 -0.00054 -0.00864 0.00000 -0.00864 -0.44608 D30 -2.34771 0.00004 0.00043 0.00000 0.00043 -2.34728 D31 2.21162 -0.00185 -0.01647 0.00000 -0.01647 2.19515 D32 0.30135 -0.00128 -0.00741 0.00000 -0.00740 0.29395 D33 -1.88082 0.00061 0.04767 0.00000 0.04781 -1.83301 D34 1.94850 -0.00031 0.06260 0.00000 0.06274 2.01124 D35 1.26053 0.00007 -0.02306 0.00000 -0.02306 1.23747 D36 -1.19334 -0.00085 -0.00812 0.00000 -0.00813 -1.20147 D37 2.62072 -0.00035 -0.02012 0.00000 -0.02012 2.60060 D38 0.16685 -0.00127 -0.00518 0.00000 -0.00519 0.16166 D39 -0.07869 0.00053 -0.02062 0.00000 -0.02061 -0.09930 D40 -2.53255 -0.00039 -0.00568 0.00000 -0.00569 -2.53824 D41 -2.64604 0.00048 -0.00256 0.00000 -0.00257 -2.64861 D42 -0.51442 -0.00129 -0.01219 0.00000 -0.01217 -0.52658 D43 1.54703 0.00271 0.01506 0.00000 0.01504 1.56208 D44 1.45777 -0.00060 -0.02853 0.00000 -0.02852 1.42925 D45 -1.49023 -0.00042 0.01309 0.00000 0.01308 -1.47716 D46 0.21081 0.00044 -0.02785 0.00000 -0.02785 0.18296 D47 -2.73719 0.00062 0.01377 0.00000 0.01375 -2.72344 D48 2.70081 -0.00037 -0.00560 0.00000 -0.00559 2.69523 D49 -0.24719 -0.00019 0.03602 0.00000 0.03601 -0.21118 D50 1.50517 0.00027 -0.00650 0.00000 -0.00649 1.49868 D51 -1.45340 0.00054 0.02190 0.00000 0.02191 -1.43149 D52 2.74796 -0.00076 -0.00385 0.00000 -0.00384 2.74412 D53 -0.21062 -0.00049 0.02455 0.00000 0.02456 -0.18606 D54 0.25362 0.00005 -0.02365 0.00000 -0.02365 0.22997 D55 -2.70496 0.00031 0.00476 0.00000 0.00475 -2.70020 D56 1.59525 -0.00002 -0.02053 0.00000 -0.02054 1.57472 D57 -1.53671 -0.00014 0.00401 0.00000 0.00399 -1.53272 D58 0.35926 0.00049 -0.03404 0.00000 -0.03405 0.32521 D59 -2.77270 0.00037 -0.00951 0.00000 -0.00952 -2.78223 D60 2.84376 -0.00057 -0.01608 0.00000 -0.01608 2.82768 D61 -0.28821 -0.00069 0.00846 0.00000 0.00845 -0.27976 D62 1.49877 0.00093 0.04831 0.00000 0.04832 1.54709 D63 -1.68166 0.00239 0.08107 0.00000 0.08106 -1.60060 D64 -0.57416 -0.00224 0.01077 0.00000 0.01077 -0.56339 D65 2.52860 -0.00078 0.04353 0.00000 0.04352 2.57212 D66 -2.73188 -0.00048 0.03621 0.00000 0.03622 -2.69566 D67 0.37087 0.00098 0.06897 0.00000 0.06897 0.43984 D68 -1.47660 0.00020 0.02789 0.00000 0.02788 -1.44872 D69 -0.18987 -0.00084 0.01328 0.00000 0.01328 -0.17659 D70 1.49934 0.00019 -0.00517 0.00000 -0.00520 1.49415 D71 2.78608 -0.00085 -0.01978 0.00000 -0.01980 2.76628 D72 1.44125 -0.00014 -0.03195 0.00000 -0.03194 1.40931 D73 0.14794 -0.00033 -0.02337 0.00000 -0.02336 0.12457 D74 -1.53739 -0.00012 0.00015 0.00000 0.00017 -1.53722 D75 -2.83071 -0.00032 0.00874 0.00000 0.00875 -2.82196 D76 2.96492 0.00424 0.20097 0.00000 0.20099 -3.11727 D77 -0.13901 0.00276 0.16911 0.00000 0.16909 0.03008 D78 -1.46172 -0.00027 0.01566 0.00000 0.01566 -1.44606 D79 -0.18886 0.00019 0.01704 0.00000 0.01705 -0.17181 D80 1.52721 -0.00042 -0.00660 0.00000 -0.00661 1.52060 D81 2.80008 0.00005 -0.00522 0.00000 -0.00522 2.79486 D82 1.47113 -0.00027 -0.02288 0.00000 -0.02288 1.44825 D83 0.18782 0.00097 -0.00690 0.00000 -0.00689 0.18093 D84 -1.51471 -0.00009 0.00075 0.00000 0.00076 -1.51395 D85 -2.79802 0.00115 0.01673 0.00000 0.01674 -2.78128 D86 -1.58772 0.00029 0.02830 0.00000 0.02830 -1.55941 D87 -0.33100 -0.00024 0.02015 0.00000 0.02016 -0.31084 D88 1.54556 0.00040 0.00745 0.00000 0.00744 1.55300 D89 2.80227 -0.00013 -0.00070 0.00000 -0.00070 2.80157 D90 1.52505 -0.00038 -0.01283 0.00000 -0.01284 1.51221 D91 0.24386 0.00078 0.00544 0.00000 0.00547 0.24933 D92 -1.60813 -0.00048 0.00835 0.00000 0.00835 -1.59978 D93 -2.88931 0.00068 0.02662 0.00000 0.02665 -2.86266 D94 -1.82174 -0.00005 -0.00644 0.00000 -0.00644 -1.82818 D95 1.02939 0.00042 0.03009 0.00000 0.03010 1.05949 D96 0.06727 -0.00023 -0.00832 0.00000 -0.00833 0.05895 D97 2.91841 0.00023 0.02821 0.00000 0.02821 2.94662 D98 1.81841 0.00087 0.01529 0.00000 0.01528 1.83368 D99 -0.93924 0.00038 -0.01103 0.00000 -0.01104 -0.95028 D100 -0.10365 0.00040 0.00614 0.00000 0.00614 -0.09751 D101 -2.86129 -0.00009 -0.02018 0.00000 -0.02018 -2.88147 D102 -1.83333 -0.00045 -0.00462 0.00000 -0.00463 -1.83796 D103 0.90569 -0.00025 0.00500 0.00000 0.00499 0.91069 D104 0.14465 -0.00091 -0.01596 0.00000 -0.01595 0.12870 D105 2.88367 -0.00071 -0.00634 0.00000 -0.00633 2.87734 D106 1.78302 0.00030 0.01535 0.00000 0.01535 1.79837 D107 -1.04133 0.00025 0.00037 0.00000 0.00036 -1.04097 D108 -0.13257 0.00070 0.01877 0.00000 0.01876 -0.11381 D109 -2.95692 0.00065 0.00378 0.00000 0.00377 -2.95315 D110 -1.93907 -0.00123 0.00088 0.00000 0.00087 -1.93820 D111 0.43932 0.00000 0.04371 0.00000 0.04377 0.48309 D112 0.52293 -0.00005 -0.00040 0.00000 -0.00039 0.52254 D113 2.90131 0.00118 0.04244 0.00000 0.04251 2.94383 D114 1.86081 0.00121 0.01248 0.00000 0.01250 1.87331 D115 -0.52328 -0.00036 -0.01924 0.00000 -0.01923 -0.54251 D116 -0.57514 -0.00005 0.01078 0.00000 0.01077 -0.56437 D117 -2.95924 -0.00163 -0.02094 0.00000 -0.02096 -2.98019 D118 -0.55017 -0.00092 -0.01280 0.00000 -0.01280 -0.56297 D119 2.27368 0.00008 0.00833 0.00000 0.00832 2.28201 D120 -2.40590 -0.00060 0.00571 0.00000 0.00572 -2.40018 D121 0.41796 0.00041 0.02684 0.00000 0.02684 0.44480 D122 0.21516 0.00159 0.01468 0.00000 0.01468 0.22983 D123 1.70967 0.00181 0.02319 0.00000 0.02318 1.73285 D124 0.60631 0.00067 0.01710 0.00000 0.01710 0.62341 D125 -2.31226 0.00036 -0.00847 0.00000 -0.00846 -2.32071 D126 2.46442 -0.00087 -0.00537 0.00000 -0.00537 2.45905 D127 -0.45415 -0.00118 -0.03094 0.00000 -0.03093 -0.48508 D128 -0.19519 0.00041 0.00368 0.00000 0.00368 -0.19151 D129 -1.69812 -0.00060 -0.01160 0.00000 -0.01160 -1.70972 D130 -1.22048 -0.00159 -0.03659 0.00000 -0.03660 -1.25708 D131 1.69450 -0.00147 -0.01115 0.00000 -0.01118 1.68332 D132 1.18986 -0.00213 0.00473 0.00000 0.00474 1.19460 D133 -1.65568 -0.00269 -0.01726 0.00000 -0.01725 -1.67293 D134 -0.55888 -0.00060 -0.01874 0.00000 -0.01873 -0.57762 D135 2.32750 -0.00029 -0.00695 0.00000 -0.00693 2.32057 D136 -2.41703 0.00021 -0.00091 0.00000 -0.00091 -2.41794 D137 0.46935 0.00052 0.01088 0.00000 0.01089 0.48024 D138 0.20190 0.00029 0.01320 0.00000 0.01319 0.21509 D139 1.69368 0.00091 0.02156 0.00000 0.02154 1.71522 D140 0.54241 0.00092 0.01097 0.00000 0.01096 0.55337 D141 -2.26757 0.00023 0.00476 0.00000 0.00475 -2.26282 D142 2.38970 0.00070 -0.00711 0.00000 -0.00710 2.38260 D143 -0.42027 0.00000 -0.01331 0.00000 -0.01331 -0.43358 D144 -0.21355 -0.00165 -0.01765 0.00000 -0.01766 -0.23120 D145 -1.71074 -0.00199 -0.03203 0.00000 -0.03200 -1.74274 D146 -0.30807 0.00009 -0.00392 0.00000 -0.00392 -0.31199 D147 2.21957 0.00061 0.01097 0.00000 0.01099 2.23055 D148 -2.14378 0.00073 0.01182 0.00000 0.01182 -2.13196 D149 0.38386 0.00125 0.02672 0.00000 0.02672 0.41058 D150 0.28047 -0.00008 -0.00231 0.00000 -0.00232 0.27815 D151 1.76695 0.00030 0.01384 0.00000 0.01382 1.78077 D152 0.36024 0.00040 0.00340 0.00000 0.00337 0.36361 D153 -2.22257 0.00011 0.00254 0.00000 0.00260 -2.21996 D154 2.18754 -0.00034 -0.01778 0.00000 -0.01782 2.16972 D155 -0.39526 -0.00063 -0.01863 0.00000 -0.01859 -0.41386 D156 -0.22667 -0.00070 -0.02240 0.00000 -0.02241 -0.24908 D157 -1.76928 -0.00039 -0.01063 0.00000 -0.01063 -1.77991 D158 -1.16842 0.00222 0.00106 0.00000 0.00106 -1.16736 D159 1.65806 0.00253 0.00776 0.00000 0.00777 1.66583 D160 1.18199 0.00052 0.03321 0.00000 0.03319 1.21517 D161 -1.71301 0.00049 0.02200 0.00000 0.02197 -1.69105 D162 -0.81789 0.00016 -0.03833 0.00000 -0.03838 -0.85627 D163 1.62024 0.00121 0.00868 0.00000 0.00869 1.62893 D164 0.83111 0.00121 0.02839 0.00000 0.02841 0.85952 D165 -1.64473 0.00059 0.01149 0.00000 0.01151 -1.63322 Item Value Threshold Converged? Maximum Force 0.030901 0.000450 NO RMS Force 0.002745 0.000300 NO Maximum Displacement 0.484508 0.001800 NO RMS Displacement 0.094423 0.001200 NO Predicted change in Energy=-1.167378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.594532 0.711187 0.478880 2 16 0 0.933380 -0.364771 -1.955173 3 52 0 0.579781 -0.183304 6.173781 4 6 0 -0.709361 0.482277 -2.443530 5 48 0 3.456487 -0.186324 6.098613 6 6 0 -1.516940 -0.435525 -3.329426 7 48 0 -0.661217 2.378752 5.772459 8 8 0 -2.337509 -1.270367 -2.573320 9 48 0 -0.772265 -2.478571 5.066287 10 8 0 -1.496529 -0.477733 -4.565634 11 52 0 4.431049 0.418114 1.123203 12 52 0 0.011879 3.172635 0.818199 13 1 0 -1.269506 0.735323 -1.542363 14 52 0 -0.039162 -1.949391 0.714344 15 1 0 -0.443369 1.385798 -2.997008 16 52 0 5.191568 2.108060 6.088251 17 1 0 -2.842719 -1.879432 -3.160619 18 52 0 5.114040 -2.455774 5.475060 19 48 0 4.690872 -2.053208 2.570336 20 48 0 4.847063 2.394525 3.167983 21 52 0 -3.359669 2.799579 4.848866 22 52 0 0.625992 4.954703 5.732185 23 52 0 0.455569 -5.064022 4.596919 24 52 0 -3.523648 -2.569395 4.172532 25 48 0 1.384105 4.593000 2.898402 26 48 0 -2.479603 2.467431 2.054345 27 48 0 -2.783672 -1.602510 1.479152 28 48 0 1.263886 -4.225712 1.896600 29 48 0 3.439330 4.351445 5.679488 30 48 0 3.286770 -4.498438 4.644673 31 52 0 4.204361 5.207286 2.923905 32 52 0 4.064452 -4.772094 1.743730 33 48 0 -4.266087 0.209196 4.010284 34 52 0 -4.498861 0.638264 1.040595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.742157 0.000000 3 Te 5.853352 8.138663 0.000000 4 C 3.728378 1.911696 8.738588 0.000000 5 Cd 5.987804 8.441645 2.877690 9.527304 0.000000 6 C 5.049693 2.810275 9.735029 1.509753 10.662317 7 Cd 5.990923 8.353799 2.874937 8.432165 4.862251 8 O 5.357558 3.449771 9.284614 2.395719 10.485607 9 Cd 6.067997 7.528497 2.884930 8.072665 4.919597 10 O 6.034510 3.568154 10.942247 2.458572 11.761949 11 Te 2.923503 4.724722 6.379836 6.256957 5.105862 12 Te 2.945955 4.588463 6.345636 4.289182 7.143578 13 H 3.505528 2.496663 7.987654 1.090823 9.031554 14 Te 3.130986 3.253179 5.771274 4.041577 6.657200 15 H 4.085332 2.458729 9.360143 1.092447 10.020517 16 Te 6.808447 9.430998 5.150363 10.500258 2.876597 17 H 6.296543 4.243373 10.085701 3.262376 11.326075 18 Te 6.883196 8.778301 5.119749 10.259055 2.878663 19 Cd 4.647945 6.119624 5.777753 7.792949 4.178241 20 Cd 4.543551 7.012657 5.821487 8.125246 4.145247 21 Te 6.928367 8.645133 5.115883 8.097719 7.545692 22 Te 6.822222 9.353436 5.157157 9.414249 5.880148 23 Te 7.183907 8.077200 5.130627 9.038053 5.920518 24 Te 7.113442 7.891402 5.151364 7.810581 7.623064 25 Cd 4.578956 6.952686 5.847061 7.058108 6.113759 26 Cd 4.707978 5.978800 5.775463 5.225463 7.657394 27 Cd 5.051971 5.209900 5.946974 4.902707 7.892059 28 Cd 5.147060 5.463721 5.924807 6.700417 6.227445 29 Cd 6.610679 9.317217 5.383799 9.907851 4.557117 30 Cd 6.881693 8.135331 5.318491 9.540399 4.553797 31 Te 5.744933 8.096452 7.263452 8.676389 6.303103 32 Te 6.145464 6.550572 7.268100 8.242018 6.353260 33 Cd 6.860734 7.934139 5.321392 7.374048 8.009726 34 Te 6.119663 6.284102 7.267542 5.150122 9.463142 6 7 8 9 10 6 C 0.000000 7 Cd 9.565392 0.000000 8 O 1.393554 9.261644 0.000000 9 Cd 8.672749 4.909643 7.891346 0.000000 10 O 1.237096 10.757947 2.303222 9.864168 0.000000 11 Te 7.478848 7.168742 7.894848 7.142351 8.264477 12 Te 5.706040 5.062411 6.063191 7.113175 6.677285 13 H 2.150744 7.521802 2.495253 7.365502 3.265457 14 Te 4.563737 6.686127 4.068441 4.444871 5.671672 15 H 2.140157 8.828191 3.289754 8.947527 2.653767 16 Te 11.839195 5.867546 11.963426 7.592687 12.842205 17 H 1.967500 10.133655 0.985453 8.504571 2.398136 18 Te 11.205814 7.537551 11.032098 5.900526 12.183095 19 Cd 8.715562 7.651191 8.744608 6.021343 9.575391 20 Cd 9.525022 6.093004 9.900104 7.676423 10.406722 21 Te 8.985879 2.883013 8.526319 5.882244 10.141247 22 Te 10.759160 2.879941 10.794223 7.592899 11.834760 23 Te 9.388329 7.617348 8.579361 2.900421 10.430585 24 Te 8.053550 5.936113 6.971436 2.894332 9.210853 25 Cd 8.513986 4.164906 8.841336 7.704334 9.472181 26 Cd 6.191838 4.139899 5.950344 6.037361 7.311945 27 Cd 5.107728 6.227981 4.090466 4.204852 6.281823 28 Cd 7.029215 7.896027 6.456337 4.152750 7.964151 29 Cd 11.341967 4.551335 11.536267 8.047526 12.355006 30 Cd 10.157222 8.009635 9.703215 4.553393 11.129950 31 Te 10.182276 6.307830 10.722664 9.403669 10.996035 32 Te 8.700269 9.470861 8.478450 6.300275 9.443205 33 Cd 7.864148 4.561504 7.018003 4.532772 9.038180 34 Te 5.398329 6.336193 4.623277 6.309387 6.456721 11 12 13 14 15 11 Te 0.000000 12 Te 5.216270 0.000000 13 H 6.300968 3.626940 0.000000 14 Te 5.074941 5.123333 3.716741 0.000000 15 H 6.455424 4.237433 1.794884 5.006096 0.000000 16 Te 5.299623 7.465651 10.092381 8.526565 10.715228 17 H 8.748574 7.035843 3.454083 4.783322 4.055289 18 Te 5.259693 8.910521 10.008846 7.033941 10.835977 19 Cd 2.875611 7.229965 7.759917 5.082195 8.317603 20 Cd 2.874090 5.431938 7.896375 6.983204 8.186166 21 Te 8.958082 5.268092 7.034042 7.118480 8.488894 22 Te 7.503453 5.263095 8.620623 8.560822 9.491019 23 Te 7.610845 9.072933 8.619691 5.002007 10.003799 24 Te 9.027781 7.531428 6.975840 4.948244 8.748369 25 Cd 5.464876 2.868395 6.453195 7.042633 6.955693 26 Cd 7.268001 2.869295 4.171432 5.221079 5.552688 27 Cd 7.500788 5.572609 4.109467 2.870121 5.868816 28 Cd 5.673993 7.580634 6.546481 2.877030 7.638793 29 Cd 6.100355 6.063757 9.349043 8.743746 9.957509 30 Cd 6.154886 9.176720 9.296845 5.745168 10.340864 31 Te 5.121531 5.113777 8.361174 8.608581 8.441705 32 Te 5.240011 8.966531 8.341532 5.085955 8.984135 33 Cd 9.166191 6.105110 6.331524 5.778375 8.068439 34 Te 8.933005 5.178732 4.136402 5.166363 5.771313 16 17 18 19 20 16 Te 0.000000 17 H 12.883767 0.000000 18 Te 4.605496 11.756578 0.000000 19 Cd 5.471981 9.467261 2.962862 0.000000 20 Cd 2.954439 10.837465 5.377665 4.490424 0.000000 21 Te 8.668214 9.290437 9.990726 9.672252 8.386888 22 Te 5.392090 11.739648 8.667402 8.696630 5.563010 23 Te 8.723103 9.011088 5.410678 5.577619 8.772514 24 Te 10.074897 7.396946 8.736083 8.385215 9.783579 25 Cd 5.553993 9.821922 8.380739 7.430641 4.110724 26 Cd 8.674584 6.798743 9.674846 8.492240 7.411177 27 Cd 9.930588 4.648402 8.892086 7.567207 8.778187 28 Cd 8.550631 6.924211 5.546327 4.113141 7.634338 29 Cd 2.875796 12.507416 7.013179 7.228608 3.481222 30 Cd 7.025524 10.264133 2.863727 3.500504 7.219977 31 Te 4.537936 11.700612 8.127631 7.285360 2.895559 32 Te 8.214729 8.951489 4.515506 2.909986 7.348565 33 Cd 9.867668 7.603301 9.860751 9.349815 9.409285 34 Te 11.024678 5.170279 11.029298 9.697181 9.744564 21 22 23 24 25 21 Te 0.000000 22 Te 4.616310 0.000000 23 Te 8.743898 10.084282 0.000000 24 Te 5.413889 8.732932 4.715659 0.000000 25 Cd 5.433605 2.955654 9.849123 8.775497 0.000000 26 Cd 2.948591 5.418280 8.473647 5.562945 4.489846 27 Cd 5.573611 8.527084 5.674083 2.955796 7.600591 28 Cd 8.913352 9.969887 2.940724 5.553714 8.876246 29 Cd 7.023149 2.877771 9.936086 9.932372 3.466516 30 Cd 9.873090 9.880501 2.887536 7.094077 9.451129 31 Te 8.168053 4.555761 11.061292 11.034399 2.886493 32 Te 11.049420 11.060803 4.609765 8.266210 9.809308 33 Cd 2.869651 7.029739 7.102465 2.880643 7.237312 34 Te 4.524596 8.179657 8.349244 4.587935 7.328074 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.121617 0.000000 28 Cd 7.670512 4.841299 0.000000 29 Cd 7.192005 9.582179 9.623431 0.000000 30 Cd 9.406604 7.433519 3.423207 8.911484 0.000000 31 Te 7.275872 9.863734 9.933942 2.985125 9.899702 32 Te 9.763803 7.550700 2.857459 9.955900 3.015816 33 Cd 3.480926 3.447675 7.397072 8.906061 8.922439 34 Te 2.907050 2.855744 7.589483 9.915741 9.999557 31 32 33 34 31 Te 0.000000 32 Te 10.049896 0.000000 33 Cd 9.894929 9.967367 0.000000 34 Te 10.008441 10.153654 3.009541 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.007986 -0.155946 2.934611 2 16 0 -1.700141 0.612254 4.951020 3 52 0 0.359781 0.059361 -2.903207 4 6 0 -2.936463 -0.833500 5.140455 5 48 0 2.849512 1.276836 -2.128554 6 6 0 -4.256308 -0.315954 5.659600 7 48 0 0.179634 -2.774022 -2.450706 8 8 0 -5.090651 0.072572 4.613220 9 48 0 -2.044913 1.602407 -2.504112 10 8 0 -4.604504 -0.232692 6.843759 11 52 0 2.534794 1.286293 2.967590 12 52 0 -0.317174 -3.063959 2.578919 13 1 0 -3.070575 -1.325485 4.176163 14 52 0 -2.424216 1.559940 1.924341 15 1 0 -2.501910 -1.523994 5.866969 16 52 0 5.272523 -0.071044 -1.362362 17 1 0 -5.939532 0.428948 4.964667 18 52 0 3.220015 4.050772 -1.454231 19 48 0 2.189590 3.593079 1.285714 20 48 0 4.260317 -0.389894 1.394898 21 52 0 -2.270769 -4.265632 -2.163679 22 52 0 2.314843 -4.564997 -1.724514 23 52 0 -2.131546 4.477086 -2.128396 24 52 0 -4.736203 0.551343 -2.332719 25 48 0 2.032681 -3.834176 1.125428 26 48 0 -2.423606 -3.511351 0.682703 27 48 0 -4.467168 0.066218 0.570555 28 48 0 -1.855826 4.137504 0.779614 29 48 0 4.517327 -2.830866 -1.073808 30 48 0 0.578877 5.156406 -1.400387 31 52 0 4.746591 -3.202953 1.879150 32 52 0 0.329780 5.817652 1.531481 33 48 0 -4.327471 -2.275194 -1.956248 34 52 0 -5.199463 -2.674744 0.896352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112354 0.0110468 0.0081323 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3252.2224592538 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12137 LenP2D= 29820. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.132962872 A.U. after 15 cycles Convg = 0.6577D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12137 LenP2D= 29820. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000616970 0.000213755 0.000881786 2 16 0.000920324 0.000023101 -0.000347028 3 52 -0.000519826 -0.000539068 0.002620652 4 6 -0.000183359 -0.000434189 -0.000386584 5 48 -0.000645628 0.000151381 -0.001015282 6 6 -0.000760207 0.000416190 0.001235021 7 48 0.000502290 -0.000245136 -0.000842784 8 8 -0.000241177 -0.000480698 -0.000795665 9 48 0.000395173 0.000361506 -0.000849061 10 8 0.000125213 0.000057701 -0.000074263 11 52 0.000029786 -0.000056979 -0.000202320 12 52 0.000067991 0.000044816 -0.000566132 13 1 0.000101801 0.000240279 -0.000416632 14 52 0.000108950 0.000564340 0.000374999 15 1 0.000187624 -0.000348192 0.000078781 16 52 -0.000091273 -0.000240497 -0.000102721 17 1 0.000300158 0.000334711 0.000219147 18 52 -0.000105362 0.000117340 -0.000105095 19 48 -0.000111158 -0.000527261 -0.000153423 20 48 -0.000069244 0.000460174 -0.000126905 21 52 0.000138275 -0.000157474 0.000049991 22 52 0.000069979 -0.000270798 -0.000152954 23 52 0.000078449 0.000332411 -0.000165815 24 52 0.000079523 0.000131868 0.000046318 25 48 0.000181187 0.000004990 0.000250473 26 48 -0.000101302 -0.000344419 -0.000047664 27 48 0.000040741 0.000017973 0.000107876 28 48 0.000324002 -0.000182013 0.000193895 29 48 0.000074004 0.000107344 -0.000347866 30 48 0.000248260 -0.000038719 -0.000589534 31 52 -0.000105131 -0.000189169 0.000434172 32 52 -0.000280652 0.000274867 0.000757719 33 48 0.000002969 0.000148901 -0.000257117 34 52 -0.000145410 0.000050964 0.000294018 ------------------------------------------------------------------- Cartesian Forces: Max 0.002620652 RMS 0.000456953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001153742 RMS 0.000244276 Search for a local minimum. Step number 46 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 45 44 46 ITU= 0 0 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00116 0.00296 0.00348 0.00677 Eigenvalues --- 0.00885 0.01056 0.01185 0.01360 0.01376 Eigenvalues --- 0.01539 0.01661 0.01736 0.01880 0.01920 Eigenvalues --- 0.02031 0.02305 0.02555 0.02640 0.02898 Eigenvalues --- 0.03571 0.03807 0.03902 0.04240 0.04322 Eigenvalues --- 0.04983 0.05032 0.05723 0.05818 0.05898 Eigenvalues --- 0.06048 0.06227 0.06423 0.06489 0.06518 Eigenvalues --- 0.06572 0.06653 0.06825 0.06879 0.06961 Eigenvalues --- 0.07027 0.07097 0.07214 0.07284 0.07318 Eigenvalues --- 0.07504 0.07554 0.07580 0.07629 0.07711 Eigenvalues --- 0.07743 0.07795 0.07934 0.07957 0.08100 Eigenvalues --- 0.08331 0.08352 0.08363 0.08620 0.08734 Eigenvalues --- 0.08833 0.09295 0.09335 0.09664 0.10063 Eigenvalues --- 0.10124 0.10600 0.10917 0.11371 0.11746 Eigenvalues --- 0.12011 0.12351 0.12829 0.13856 0.13959 Eigenvalues --- 0.14331 0.15032 0.15689 0.15874 0.15924 Eigenvalues --- 0.16542 0.17022 0.17340 0.18025 0.19810 Eigenvalues --- 0.20741 0.23321 0.23918 0.26847 0.29347 Eigenvalues --- 0.33215 0.37347 0.38365 0.44507 0.56481 Eigenvalues --- 0.90339 RFO step: Lambda=-2.18397806D-03 EMin= 3.31511336D-05 Quartic linear search produced a step of -0.00407. Iteration 1 RMS(Cart)= 0.07267460 RMS(Int)= 0.00860508 Iteration 2 RMS(Cart)= 0.01052869 RMS(Int)= 0.00246695 Iteration 3 RMS(Cart)= 0.00005398 RMS(Int)= 0.00246659 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00246659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18193 0.00040 0.00002 0.05291 0.05293 5.23486 R2 11.06123 0.00059 -0.00001 0.34261 0.34613 11.40736 R3 5.52462 -0.00029 -0.00003 -0.02861 -0.03073 5.49389 R4 5.56705 -0.00030 -0.00003 -0.03385 -0.03568 5.53137 R5 5.91671 -0.00046 0.00000 -0.08492 -0.08687 5.82983 R6 3.61258 0.00033 -0.00001 -0.00848 -0.00849 3.60409 R7 5.43805 -0.00047 -0.00001 -0.00487 -0.00034 5.43771 R8 5.43284 -0.00044 -0.00001 -0.00029 0.00411 5.43695 R9 5.45173 -0.00049 -0.00002 0.00390 0.00792 5.45965 R10 2.85302 -0.00024 -0.00001 0.01105 0.01103 2.86405 R11 2.06136 -0.00034 0.00000 -0.00039 -0.00040 2.06096 R12 2.06443 -0.00028 0.00000 0.00063 0.00062 2.06505 R13 5.43598 -0.00011 0.00000 0.01228 0.01338 5.44936 R14 5.43988 -0.00003 -0.00001 0.01274 0.01401 5.45389 R15 2.63343 -0.00026 0.00000 0.00919 0.00919 2.64262 R16 2.33777 0.00008 -0.00001 0.00451 0.00449 2.34227 R17 5.44810 -0.00011 -0.00001 -0.00367 -0.00250 5.44560 R18 5.44230 -0.00014 0.00000 0.00570 0.00667 5.44897 R19 1.86224 -0.00049 -0.00001 0.00279 0.00278 1.86502 R20 5.48100 -0.00019 -0.00001 0.00835 0.00907 5.49007 R21 5.46949 -0.00012 -0.00001 0.00440 0.00506 5.47456 R22 5.43412 0.00003 0.00000 -0.00111 -0.00228 5.43183 R23 5.43124 -0.00003 0.00000 -0.00635 -0.00731 5.42393 R24 5.42048 0.00011 0.00000 0.00632 0.00531 5.42579 R25 5.42218 0.00016 0.00001 0.01582 0.01480 5.43699 R26 5.42374 0.00002 0.00000 0.01113 0.01026 5.43400 R27 5.43680 0.00012 0.00000 0.00769 0.00704 5.44383 R28 5.58308 -0.00031 -0.00003 -0.01895 -0.01970 5.56338 R29 5.43447 -0.00004 -0.00001 -0.01174 -0.01368 5.42079 R30 5.59900 -0.00048 -0.00001 -0.02140 -0.02233 5.57666 R31 5.41166 -0.00006 -0.00001 -0.00756 -0.00933 5.40233 R32 5.49908 -0.00046 -0.00001 -0.02823 -0.02802 5.47106 R33 5.47181 -0.00025 -0.00001 -0.01214 -0.01206 5.45975 R34 5.57203 -0.00013 -0.00002 -0.00263 -0.00351 5.56852 R35 5.42285 -0.00013 -0.00001 -0.01305 -0.01488 5.40798 R36 5.58538 -0.00042 -0.00003 -0.03535 -0.03614 5.54923 R37 5.43820 -0.00005 -0.00001 -0.01037 -0.01239 5.42581 R38 5.55716 -0.00067 -0.00001 -0.05453 -0.05494 5.50223 R39 5.45665 0.00005 -0.00001 0.01327 0.01140 5.46805 R40 5.58564 -0.00029 -0.00003 -0.02373 -0.02455 5.56109 R41 5.44363 -0.00002 0.00000 0.00871 0.00685 5.45048 R42 5.45468 -0.00009 -0.00001 0.00694 0.00726 5.46194 R43 5.49353 -0.00013 -0.00001 -0.00980 -0.00945 5.48408 R44 5.39657 0.00001 0.00000 0.00403 0.00399 5.40056 R45 5.39982 -0.00031 0.00000 -0.00191 -0.00172 5.39809 A1 2.43696 0.00012 0.00001 -0.00058 -0.00099 2.43597 A2 1.97168 -0.00041 0.00001 -0.05356 -0.05368 1.91800 A3 1.87607 -0.00004 -0.00002 0.00604 0.00561 1.88168 A4 1.16747 0.00021 0.00001 0.00773 0.00796 1.17543 A5 1.50921 0.00020 0.00000 0.02370 0.02351 1.53273 A6 1.49320 0.00018 0.00000 0.02781 0.02793 1.52113 A7 1.27293 -0.00011 0.00000 -0.01198 -0.01164 1.26129 A8 2.18906 0.00018 0.00000 0.02141 0.02086 2.20992 A9 1.98723 -0.00004 -0.00001 0.00138 0.00121 1.98843 A10 2.00537 0.00000 0.00000 -0.00197 -0.00201 2.00336 A11 1.83390 -0.00011 -0.00002 0.02953 0.02952 1.86342 A12 1.37091 -0.00035 0.00000 -0.10334 -0.10327 1.26764 A13 1.37233 -0.00028 0.00000 -0.09455 -0.09505 1.27728 A14 1.39929 -0.00013 0.00001 -0.08504 -0.08632 1.31297 A15 2.01396 -0.00024 0.00000 -0.06704 -0.07924 1.93472 A16 2.04613 -0.00020 0.00000 -0.06018 -0.07290 1.97323 A17 2.04107 -0.00003 0.00000 -0.04849 -0.06180 1.97927 A18 1.91792 0.00115 0.00000 0.00787 0.00782 1.92573 A19 1.91029 -0.00010 0.00001 0.00923 0.00917 1.91946 A20 1.86153 -0.00062 0.00000 -0.00856 -0.00854 1.85299 A21 1.92955 -0.00024 -0.00001 0.00370 0.00361 1.93316 A22 1.91318 -0.00021 0.00000 -0.00279 -0.00278 1.91040 A23 1.93021 0.00002 0.00000 -0.00973 -0.00972 1.92049 A24 2.21708 0.00020 0.00000 0.03587 0.03535 2.25243 A25 2.19210 0.00020 0.00000 0.03095 0.02984 2.22194 A26 1.85534 -0.00036 -0.00001 -0.04373 -0.04915 1.80619 A27 1.93990 0.00114 -0.00001 0.01461 0.01460 1.95450 A28 2.21215 -0.00072 0.00001 -0.00529 -0.00528 2.20686 A29 2.13112 -0.00042 0.00000 -0.00929 -0.00930 2.12182 A30 2.18809 0.00002 0.00000 0.01841 0.01827 2.20636 A31 2.22197 0.00011 0.00000 0.02729 0.02719 2.24916 A32 1.85803 -0.00011 0.00000 -0.02767 -0.03272 1.82531 A33 1.92707 -0.00018 -0.00001 -0.00436 -0.00436 1.92270 A34 2.18088 -0.00001 0.00000 0.00832 0.00775 2.18863 A35 2.20064 -0.00004 0.00000 0.00573 0.00511 2.20575 A36 1.90126 0.00005 0.00000 -0.01091 -0.01592 1.88534 A37 1.85952 -0.00008 0.00000 -0.00461 -0.00450 1.85503 A38 1.80113 -0.00021 0.00000 -0.01340 -0.01343 1.78770 A39 1.79248 0.00018 0.00000 0.03945 0.03931 1.83179 A40 1.81343 -0.00022 0.00000 -0.02079 -0.02113 1.79231 A41 1.88679 -0.00014 0.00000 -0.01388 -0.01389 1.87290 A42 1.79740 0.00010 0.00000 0.01765 0.01782 1.81522 A43 2.00015 0.00005 0.00000 0.01362 0.01293 2.01308 A44 2.05659 0.00002 0.00000 0.01674 0.01628 2.07288 A45 2.00338 0.00003 -0.00001 0.01386 0.01252 2.01589 A46 1.58136 0.00027 0.00000 0.02882 0.03169 1.61305 A47 1.82885 0.00004 0.00000 -0.00960 -0.01050 1.81836 A48 1.27951 -0.00015 0.00000 0.00451 0.00445 1.28396 A49 1.59380 0.00016 0.00000 0.01683 0.01962 1.61342 A50 1.83148 0.00007 -0.00001 -0.01098 -0.01176 1.81972 A51 1.28857 -0.00012 0.00000 0.00297 0.00249 1.29106 A52 2.24342 -0.00019 0.00000 -0.03742 -0.03915 2.20427 A53 2.26604 0.00052 0.00000 0.02897 0.02952 2.29556 A54 1.75410 -0.00033 0.00001 0.00292 0.00366 1.75776 A55 2.28290 -0.00033 0.00000 -0.04917 -0.05065 2.23225 A56 2.18450 0.00045 0.00000 0.03563 0.03604 2.22054 A57 1.77561 -0.00014 0.00000 0.00202 0.00216 1.77778 A58 1.57861 0.00015 0.00000 0.01864 0.02067 1.59928 A59 1.83123 0.00007 0.00000 -0.00556 -0.00659 1.82464 A60 1.28245 -0.00005 0.00000 0.00678 0.00630 1.28875 A61 1.58939 0.00020 0.00000 0.01993 0.02214 1.61153 A62 1.82317 0.00012 0.00000 -0.00084 -0.00205 1.82112 A63 1.27243 -0.00012 -0.00001 0.01107 0.01049 1.28292 A64 1.58164 0.00006 0.00000 0.00645 0.00795 1.58959 A65 1.81089 0.00025 0.00000 -0.00023 -0.00160 1.80929 A66 1.25544 -0.00024 0.00000 0.00390 0.00382 1.25926 A67 1.60393 0.00001 0.00000 0.00293 0.00423 1.60816 A68 1.80506 0.00010 -0.00001 -0.00220 -0.00352 1.80154 A69 1.26366 -0.00015 0.00000 0.00191 0.00184 1.26550 A70 2.25648 -0.00012 0.00000 -0.01724 -0.01885 2.23763 A71 2.18855 0.00032 0.00000 0.02238 0.02306 2.21161 A72 1.78861 -0.00020 0.00000 -0.00920 -0.00843 1.78018 A73 2.26502 -0.00016 0.00000 -0.03116 -0.03260 2.23242 A74 2.22378 0.00035 0.00000 0.03911 0.03981 2.26359 A75 1.76609 -0.00016 0.00000 -0.00743 -0.00672 1.75937 A76 2.02937 -0.00005 0.00001 -0.02973 -0.03062 1.99875 A77 2.25008 0.00020 -0.00001 0.02464 0.02549 2.27557 A78 1.81960 -0.00010 0.00001 -0.00354 -0.00364 1.81597 A79 2.06962 -0.00004 0.00000 -0.02571 -0.02691 2.04271 A80 2.18120 0.00032 0.00000 0.00777 0.00833 2.18953 A81 1.83798 -0.00025 0.00001 -0.00082 -0.00077 1.83721 A82 2.42888 -0.00031 0.00001 -0.01063 -0.01376 2.41512 A83 2.44985 -0.00045 0.00001 -0.01153 -0.01438 2.43547 A84 1.58168 -0.00017 0.00000 -0.00349 -0.00516 1.57652 A85 1.58792 -0.00019 -0.00001 -0.00260 -0.00407 1.58386 A86 2.45409 -0.00024 0.00001 -0.00606 -0.00932 2.44477 A87 1.59378 -0.00025 0.00000 -0.02751 -0.02910 1.56468 D1 1.52143 0.00031 -0.00002 0.04511 0.04495 1.56638 D2 -2.78457 0.00019 0.00000 0.00938 0.00933 -2.77524 D3 -0.29706 -0.00002 0.00000 -0.00862 -0.00863 -0.30569 D4 1.62648 0.00004 0.00001 -0.01145 -0.01125 1.61524 D5 2.19046 -0.00028 0.00003 -0.05185 -0.05223 2.13823 D6 -2.01326 -0.00032 0.00003 -0.05602 -0.05550 -2.06876 D7 0.08567 -0.00022 0.00003 -0.04938 -0.04980 0.03587 D8 0.05981 0.00007 0.00000 0.00657 0.00655 0.06636 D9 2.13928 0.00002 0.00000 0.00240 0.00328 2.14256 D10 -2.04498 0.00012 0.00000 0.00904 0.00898 -2.03600 D11 -2.13866 -0.00007 0.00000 -0.00807 -0.00872 -2.14738 D12 -0.05919 -0.00011 0.00000 -0.01223 -0.01199 -0.07119 D13 2.03973 -0.00001 0.00000 -0.00560 -0.00629 2.03344 D14 2.08940 -0.00003 0.00000 0.00184 0.00149 2.09089 D15 -2.11432 -0.00007 0.00000 -0.00232 -0.00178 -2.11610 D16 -0.01539 0.00003 0.00000 0.00431 0.00393 -0.01147 D17 -1.59364 -0.00012 -0.00001 0.01992 0.01998 -1.57366 D18 2.80856 -0.00021 -0.00001 -0.01663 -0.01638 2.79218 D19 0.90929 -0.00005 0.00000 0.00909 0.00903 0.91832 D20 -0.97170 -0.00014 0.00000 -0.02746 -0.02733 -0.99903 D21 2.34047 0.00030 0.00000 0.05726 0.05832 2.39879 D22 0.45948 0.00021 0.00000 0.02071 0.02196 0.48144 D23 -0.30523 -0.00004 0.00000 0.01107 0.01073 -0.29451 D24 -2.18622 -0.00013 0.00000 -0.02548 -0.02564 -2.21185 D25 -2.82970 0.00023 0.00000 0.02151 0.02188 -2.80783 D26 1.55228 0.00027 0.00000 0.01594 0.01597 1.56825 D27 0.99329 0.00004 0.00000 0.00928 0.00930 1.00259 D28 -0.90792 0.00008 0.00000 0.00371 0.00339 -0.90452 D29 -0.44608 -0.00031 0.00000 -0.03663 -0.03761 -0.48369 D30 -2.34728 -0.00027 0.00000 -0.04220 -0.04352 -2.39080 D31 2.19515 0.00002 0.00000 0.01089 0.01120 2.20634 D32 0.29395 0.00006 0.00000 0.00532 0.00529 0.29923 D33 -1.83301 -0.00013 0.00001 -0.00834 -0.00824 -1.84125 D34 2.01124 -0.00026 0.00002 -0.07335 -0.07317 1.93807 D35 1.23747 0.00006 -0.00001 0.02956 0.02961 1.26708 D36 -1.20147 -0.00007 0.00000 -0.03545 -0.03531 -1.23678 D37 2.60060 0.00025 -0.00001 0.05046 0.05058 2.65118 D38 0.16166 0.00012 0.00000 -0.01455 -0.01434 0.14731 D39 -0.09930 -0.00010 -0.00001 0.00245 0.00212 -0.09718 D40 -2.53824 -0.00023 0.00000 -0.06256 -0.06281 -2.60105 D41 -2.64861 0.00004 0.00000 0.12267 0.12262 -2.52599 D42 -0.52658 0.00041 0.00000 0.13819 0.13824 -0.38834 D43 1.56208 0.00002 0.00000 0.12668 0.12668 1.68876 D44 1.42925 0.00005 -0.00001 0.06391 0.06703 1.49627 D45 -1.47716 -0.00016 0.00000 -0.07446 -0.07709 -1.55425 D46 0.18296 0.00048 -0.00001 0.20813 0.20205 0.38501 D47 -2.72344 0.00028 0.00000 0.06975 0.05793 -2.66551 D48 2.69523 -0.00025 0.00000 -0.07671 -0.06547 2.62976 D49 -0.21118 -0.00045 0.00001 -0.21508 -0.20959 -0.42076 D50 1.49868 0.00016 0.00000 0.06692 0.06836 1.56704 D51 -1.43149 -0.00001 0.00001 -0.05502 -0.05788 -1.48937 D52 2.74412 -0.00032 0.00000 -0.08258 -0.07177 2.67235 D53 -0.18606 -0.00049 0.00001 -0.20453 -0.19800 -0.38406 D54 0.22997 0.00047 -0.00001 0.20572 0.20089 0.43086 D55 -2.70020 0.00030 0.00000 0.08377 0.07466 -2.62555 D56 1.57472 0.00005 -0.00001 0.05990 0.06184 1.63656 D57 -1.53272 -0.00013 0.00000 -0.07134 -0.07250 -1.60522 D58 0.32521 0.00047 -0.00001 0.21147 0.20485 0.53006 D59 -2.78223 0.00029 0.00000 0.08023 0.07050 -2.71172 D60 2.82768 -0.00034 0.00000 -0.08460 -0.07610 2.75157 D61 -0.27976 -0.00053 0.00000 -0.21584 -0.21045 -0.49021 D62 1.54709 0.00013 0.00001 0.02570 0.02574 1.57283 D63 -1.60060 0.00024 0.00002 0.03216 0.03220 -1.56839 D64 -0.56339 -0.00033 0.00000 0.00665 0.00663 -0.55676 D65 2.57212 -0.00022 0.00001 0.01310 0.01309 2.58521 D66 -2.69566 -0.00007 0.00001 0.01828 0.01828 -2.67738 D67 0.43984 0.00004 0.00002 0.02473 0.02475 0.46459 D68 -1.44872 -0.00020 0.00001 -0.11394 -0.11568 -1.56440 D69 -0.17659 -0.00029 0.00000 -0.10072 -0.10226 -0.27885 D70 1.49415 0.00002 0.00000 0.00939 0.00858 1.50273 D71 2.76628 -0.00007 -0.00001 0.02260 0.02201 2.78829 D72 1.40931 0.00022 -0.00001 0.11392 0.11513 1.52444 D73 0.12457 0.00030 -0.00001 0.10567 0.10694 0.23151 D74 -1.53722 0.00000 0.00000 -0.00805 -0.00724 -1.54446 D75 -2.82196 0.00008 0.00000 -0.01629 -0.01543 -2.83739 D76 -3.11727 0.00006 0.00005 0.02699 0.02704 -3.09023 D77 0.03008 -0.00004 0.00005 0.02088 0.02093 0.05101 D78 -1.44606 -0.00022 0.00000 -0.10032 -0.10118 -1.54724 D79 -0.17181 -0.00024 0.00000 -0.08773 -0.08870 -0.26051 D80 1.52060 -0.00006 0.00000 0.00522 0.00525 1.52585 D81 2.79486 -0.00008 0.00000 0.01781 0.01773 2.81259 D82 1.44825 0.00023 -0.00001 0.11217 0.11398 1.56223 D83 0.18093 0.00031 0.00000 0.09539 0.09729 0.27822 D84 -1.51395 0.00008 0.00000 0.00528 0.00539 -1.50856 D85 -2.78128 0.00016 0.00000 -0.01149 -0.01129 -2.79256 D86 -1.55941 -0.00015 0.00001 -0.10841 -0.11047 -1.66988 D87 -0.31084 -0.00039 0.00001 -0.10272 -0.10443 -0.41527 D88 1.55300 0.00001 0.00000 0.00393 0.00349 1.55649 D89 2.80157 -0.00024 0.00000 0.00961 0.00954 2.81111 D90 1.51221 0.00018 0.00000 0.10582 0.10749 1.61970 D91 0.24933 0.00034 0.00000 0.10307 0.10446 0.35380 D92 -1.59978 0.00002 0.00000 -0.00816 -0.00795 -1.60774 D93 -2.86266 0.00018 0.00001 -0.01092 -0.01098 -2.87364 D94 -1.82818 0.00013 0.00000 0.02851 0.02926 -1.79892 D95 1.05949 0.00005 0.00001 -0.00657 -0.00613 1.05336 D96 0.05895 -0.00006 0.00000 0.02754 0.02821 0.08716 D97 2.94662 -0.00013 0.00001 -0.00755 -0.00718 2.93944 D98 1.83368 -0.00006 0.00000 -0.02852 -0.02895 1.80473 D99 -0.95028 0.00002 0.00000 0.01988 0.01986 -0.93042 D100 -0.09751 0.00003 0.00000 -0.03238 -0.03262 -0.13013 D101 -2.88147 0.00012 -0.00001 0.01602 0.01620 -2.86528 D102 -1.83796 0.00012 0.00000 0.03139 0.03204 -1.80592 D103 0.91069 0.00013 0.00000 0.01435 0.01477 0.92546 D104 0.12870 -0.00008 0.00000 0.01536 0.01572 0.14441 D105 2.87734 -0.00006 0.00000 -0.00168 -0.00155 2.87579 D106 1.79837 -0.00011 0.00000 -0.02278 -0.02394 1.77443 D107 -1.04097 -0.00019 0.00000 -0.02472 -0.02553 -1.06650 D108 -0.11381 0.00014 0.00001 -0.00223 -0.00291 -0.11672 D109 -2.95315 0.00007 0.00000 -0.00416 -0.00450 -2.95765 D110 -1.93820 -0.00010 0.00000 -0.01512 -0.01513 -1.95332 D111 0.48309 -0.00007 0.00001 -0.03459 -0.03526 0.44782 D112 0.52254 0.00003 0.00000 0.04904 0.04917 0.57171 D113 2.94383 0.00006 0.00001 0.02957 0.02903 2.97286 D114 1.87331 0.00011 0.00000 0.00829 0.00827 1.88159 D115 -0.54251 0.00016 -0.00001 0.04034 0.04047 -0.50204 D116 -0.56437 -0.00003 0.00000 -0.05674 -0.05692 -0.62129 D117 -2.98019 0.00001 -0.00001 -0.02470 -0.02472 -3.00491 D118 -0.56297 -0.00018 0.00000 0.00019 -0.00302 -0.56599 D119 2.28201 -0.00015 0.00000 -0.03186 -0.03388 2.24812 D120 -2.40018 -0.00015 0.00000 0.01943 0.01769 -2.38249 D121 0.44480 -0.00012 0.00001 -0.01261 -0.01317 0.43163 D122 0.22983 -0.00004 0.00000 -0.05163 -0.05364 0.17619 D123 1.73285 0.00020 0.00001 -0.01610 -0.01499 1.71786 D124 0.62341 0.00024 0.00000 0.00891 0.01181 0.63522 D125 -2.32071 0.00019 0.00000 0.03123 0.03347 -2.28724 D126 2.45905 0.00027 0.00000 -0.00765 -0.00622 2.45282 D127 -0.48508 0.00023 -0.00001 0.01467 0.01544 -0.46964 D128 -0.19151 -0.00010 0.00000 0.03692 0.03883 -0.15268 D129 -1.70972 -0.00022 0.00000 0.01458 0.01353 -1.69619 D130 -1.25708 0.00034 -0.00001 0.02627 0.02672 -1.23036 D131 1.68332 0.00026 0.00000 -0.00749 -0.00830 1.67502 D132 1.19460 -0.00032 0.00000 -0.04434 -0.04510 1.14951 D133 -1.67293 -0.00018 0.00000 0.00413 0.00527 -1.66765 D134 -0.57762 -0.00017 -0.00001 -0.01983 -0.02203 -0.59965 D135 2.32057 -0.00004 0.00000 -0.01049 -0.01275 2.30782 D136 -2.41794 -0.00020 0.00000 -0.00782 -0.00860 -2.42654 D137 0.48024 -0.00007 0.00000 0.00152 0.00069 0.48093 D138 0.21509 -0.00001 0.00000 -0.06017 -0.06151 0.15358 D139 1.71522 0.00011 0.00001 -0.03628 -0.03540 1.67982 D140 0.55337 0.00007 0.00000 -0.00194 0.00048 0.55384 D141 -2.26282 -0.00003 0.00000 0.00588 0.00801 -2.25481 D142 2.38260 0.00014 0.00000 -0.00975 -0.00890 2.37370 D143 -0.43358 0.00004 0.00000 -0.00193 -0.00137 -0.43495 D144 -0.23120 0.00002 0.00000 0.05333 0.05485 -0.17635 D145 -1.74274 -0.00012 -0.00001 0.02843 0.02747 -1.71527 D146 -0.31199 0.00003 0.00000 0.02157 0.01887 -0.29312 D147 2.23055 0.00019 0.00000 0.00078 -0.00140 2.22915 D148 -2.13196 -0.00023 0.00000 0.02426 0.02343 -2.10852 D149 0.41058 -0.00007 0.00001 0.00346 0.00317 0.41375 D150 0.27815 0.00015 0.00000 -0.03862 -0.03990 0.23825 D151 1.78077 0.00007 0.00000 -0.03049 -0.02973 1.75104 D152 0.36361 -0.00004 0.00000 -0.01213 -0.00938 0.35423 D153 -2.21996 -0.00018 0.00000 -0.01126 -0.00911 -2.22907 D154 2.16972 0.00007 0.00000 -0.01545 -0.01448 2.15524 D155 -0.41386 -0.00007 -0.00001 -0.01458 -0.01421 -0.42807 D156 -0.24908 -0.00003 -0.00001 0.05290 0.05399 -0.19508 D157 -1.77991 0.00002 0.00000 0.04854 0.04784 -1.73207 D158 -1.16736 0.00027 0.00000 0.02562 0.02582 -1.14154 D159 1.66583 0.00026 0.00000 0.00868 0.00811 1.67393 D160 1.21517 -0.00008 0.00001 -0.01490 -0.01438 1.20080 D161 -1.69105 -0.00011 0.00001 -0.01052 -0.00956 -1.70061 D162 -0.85627 0.00032 -0.00001 0.05881 0.05903 -0.79725 D163 1.62893 0.00034 0.00000 0.03111 0.03038 1.65932 D164 0.85952 -0.00054 0.00001 -0.05332 -0.05358 0.80593 D165 -1.63322 -0.00053 0.00000 -0.01547 -0.01482 -1.64804 Item Value Threshold Converged? Maximum Force 0.001154 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.509713 0.001800 NO RMS Displacement 0.072740 0.001200 NO Predicted change in Energy=-2.013219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.576843 0.768854 0.546545 2 16 0 0.988551 -0.331535 -1.926689 3 52 0 0.514561 -0.252581 6.400409 4 6 0 -0.642583 0.466378 -2.509922 5 48 0 3.369117 -0.206456 6.040619 6 6 0 -1.475685 -0.539612 -3.278650 7 48 0 -0.637351 2.309860 5.780118 8 8 0 -2.339484 -1.252713 -2.441449 9 48 0 -0.763880 -2.448594 5.025582 10 8 0 -1.437230 -0.747462 -4.499968 11 52 0 4.409690 0.455650 1.120065 12 52 0 -0.003187 3.215716 0.836624 13 1 0 -1.195917 0.852212 -1.652957 14 52 0 -0.040985 -1.848806 0.765192 15 1 0 -0.359583 1.287355 -3.173298 16 52 0 5.163654 2.050805 6.036714 17 1 0 -2.833705 -1.930941 -2.960843 18 52 0 5.086120 -2.432499 5.387889 19 48 0 4.681952 -2.057218 2.488843 20 48 0 4.855866 2.449332 3.136084 21 52 0 -3.323566 2.800116 4.859236 22 52 0 0.627529 4.900806 5.741655 23 52 0 0.443057 -5.039503 4.505195 24 52 0 -3.519237 -2.548520 4.136371 25 48 0 1.387040 4.621196 2.918862 26 48 0 -2.507743 2.479090 2.045943 27 48 0 -2.810793 -1.528692 1.468386 28 48 0 1.248761 -4.190090 1.839288 29 48 0 3.439033 4.319293 5.707686 30 48 0 3.284264 -4.495206 4.568593 31 52 0 4.204950 5.260372 2.988751 32 52 0 4.042808 -4.762602 1.679931 33 48 0 -4.282516 0.231252 4.040015 34 52 0 -4.575353 0.685742 1.081178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.770168 0.000000 3 Te 6.036514 8.340950 0.000000 4 C 3.789371 1.907203 9.013872 0.000000 5 Cd 5.860745 8.316294 2.877511 9.468801 0.000000 6 C 5.065780 2.818431 9.885729 1.515591 10.508657 7 Cd 5.887924 8.307551 2.877111 8.492539 4.738301 8 O 5.324702 3.491326 9.344746 2.416492 10.277561 9 Cd 5.991054 7.475762 2.889123 8.080569 4.810317 10 O 6.070514 3.560783 11.084792 2.462753 11.597312 11 Te 2.907239 4.648286 6.599671 6.221124 5.072774 12 Te 2.927076 4.604609 6.576690 4.378020 7.082744 13 H 3.540191 2.499617 8.306804 1.090613 9.008409 14 Te 3.085015 3.257034 5.883216 4.055658 6.492784 15 H 4.225615 2.447918 9.736087 1.092776 10.051415 16 Te 6.682108 9.301764 5.201147 10.453124 2.883679 17 H 6.248488 4.270505 10.082699 3.278945 11.066850 18 Te 6.782500 8.643332 5.164919 10.178259 2.886074 19 Cd 4.626111 6.009669 5.993680 7.727022 4.214732 20 Cd 4.503522 6.951332 6.066554 8.126650 4.207131 21 Te 6.836618 8.628463 5.140564 8.181595 7.431498 22 Te 6.705475 9.290384 5.196549 9.453352 5.804292 23 Te 7.119930 7.989472 5.148938 8.983608 5.854716 24 Te 7.061293 7.873746 5.164177 7.844614 7.520695 25 Cd 4.528184 6.940295 6.052776 7.131169 6.081137 26 Cd 4.675141 5.992119 5.963030 5.318434 7.596518 27 Cd 5.037843 5.233998 6.083690 4.950594 7.800315 28 Cd 5.135167 5.398030 6.070160 6.646465 6.165747 29 Cd 6.535346 9.269236 5.471237 9.951564 4.538517 30 Cd 6.841234 8.049543 5.387641 9.494357 4.535134 31 Te 5.748483 8.110253 7.459962 8.758788 6.316544 32 Te 6.161376 6.478468 7.421033 8.176184 6.342549 33 Cd 6.842911 7.981379 5.368193 7.497070 7.920953 34 Te 6.175942 6.406180 7.421718 5.330178 9.407800 6 7 8 9 10 6 C 0.000000 7 Cd 9.533288 0.000000 8 O 1.398415 9.120491 0.000000 9 Cd 8.550505 4.819567 7.724585 0.000000 10 O 1.239475 10.754869 2.303658 9.699657 0.000000 11 Te 7.414639 7.115253 7.820117 7.103064 8.198702 12 Te 5.762483 5.065656 6.014225 7.085932 6.800181 13 H 2.158315 7.595218 2.521939 7.462229 3.274547 14 Te 4.486090 6.542144 3.990109 4.362711 5.557370 15 H 2.143499 9.015893 3.302658 9.019002 2.657415 16 Te 11.728900 5.812454 11.793624 7.510169 12.744553 17 H 1.970029 9.960561 0.986924 8.266506 2.391584 18 Te 11.034003 7.443248 10.854954 5.861231 11.965081 19 Cd 8.572257 7.628817 8.617167 6.020407 9.381009 20 Cd 9.495849 6.098017 9.827872 7.690346 10.398646 21 Te 8.988528 2.881688 8.407963 5.841971 10.185199 22 Te 10.741860 2.883470 10.659838 7.514150 11.876742 23 Te 9.193412 7.536966 8.386786 2.905221 10.151358 24 Te 7.949488 5.883114 6.807250 2.897012 9.064487 25 Cd 8.557937 4.198478 8.781954 7.684182 9.583215 26 Cd 6.207173 4.179841 5.838780 6.016758 7.376014 27 Cd 5.029428 6.168417 3.947798 4.205914 6.173998 28 Cd 6.851414 7.831789 6.310974 4.151627 7.697558 29 Cd 11.336562 4.545325 11.438833 7.995876 12.395408 30 Cd 9.994151 7.947062 9.554108 4.559050 10.889302 31 Te 10.256205 6.320216 10.711534 9.395004 11.135941 32 Te 8.536682 9.419934 8.368915 6.297004 9.183862 33 Cd 7.876254 4.542664 6.927257 4.531414 9.054548 34 Te 5.487944 6.342370 4.600611 6.317414 6.561332 11 12 13 14 15 11 Te 0.000000 12 Te 5.212656 0.000000 13 H 6.266557 3.634111 0.000000 14 Te 5.024436 5.065166 3.804840 0.000000 15 H 6.470754 4.463750 1.788921 5.044671 0.000000 16 Te 5.223641 7.422547 10.050463 8.371629 10.766306 17 H 8.649647 6.994330 3.484086 4.657185 4.064953 18 Te 5.197432 8.861004 9.991338 6.928004 10.806800 19 Cd 2.874403 7.244597 7.756844 5.031952 8.286319 20 Cd 2.870222 5.430033 7.880976 6.933561 8.267975 21 Te 8.903998 5.232500 7.122491 7.010636 8.694553 22 Te 7.444679 5.224621 8.625332 8.412452 9.669944 23 Te 7.575619 9.044677 8.678789 4.939886 9.981614 24 Te 8.999502 7.515142 7.104866 4.894149 8.839039 25 Cd 5.451959 2.871205 6.463624 6.966955 7.160978 26 Cd 7.266528 2.877129 4.248468 5.143530 5.768474 27 Cd 7.496287 5.548980 4.244916 2.875551 5.956826 28 Cd 5.664949 7.577510 6.602805 2.880753 7.597051 29 Cd 6.075869 6.065806 9.363892 8.636215 10.123933 30 Cd 6.137582 9.175688 9.347437 5.703208 10.327270 31 Te 5.159386 5.149824 8.375362 8.573948 8.636590 32 Te 5.261008 8.985254 8.371292 5.099444 8.918344 33 Cd 9.172290 6.122205 6.505583 5.748190 8.278685 34 Te 8.988073 5.231183 4.350149 5.204256 6.019570 16 17 18 19 20 16 Te 0.000000 17 H 12.679436 0.000000 18 Te 4.530673 11.518530 0.000000 19 Cd 5.449338 9.284402 2.951043 0.000000 20 Cd 2.944013 10.746572 5.381070 4.556112 0.000000 21 Te 8.601211 9.152950 9.918799 9.659233 8.366327 22 Te 5.365258 11.592514 8.589619 8.685230 5.538733 23 Te 8.654597 8.725942 5.397560 5.561288 8.799432 24 Te 10.007882 7.156941 8.696663 8.379453 9.804155 25 Cd 5.530888 9.762997 8.338699 7.459395 4.098406 26 Cd 8.657945 6.680009 9.641529 8.512694 7.443926 27 Cd 9.862770 4.447516 8.862314 7.580363 8.796793 28 Cd 8.479006 6.694143 5.514256 4.093636 7.666472 29 Cd 2.868556 12.391774 6.957145 7.250220 3.480992 30 Cd 6.966904 10.034810 2.858792 3.496094 7.262825 31 Te 4.528853 11.689967 8.106330 7.350141 2.889178 32 Te 8.164580 8.765930 4.501870 2.895159 7.402258 33 Cd 9.824851 7.469012 9.832786 9.381093 9.447062 34 Te 11.012221 5.120381 11.027931 9.757205 9.812278 21 22 23 24 25 21 Te 0.000000 22 Te 4.561000 0.000000 23 Te 8.704736 10.018613 0.000000 24 Te 5.400808 8.675544 4.694764 0.000000 25 Cd 5.410286 2.936529 9.835480 8.772611 0.000000 26 Cd 2.946735 5.417834 8.443008 5.538039 4.529894 27 Cd 5.522625 8.451114 5.668822 2.942803 7.585961 28 Cd 8.881962 9.912557 2.911653 5.541223 8.878252 29 Cd 6.982873 2.871213 9.899946 9.902192 3.475537 30 Cd 9.847316 9.834600 2.893568 7.089713 9.456736 31 Te 8.138190 4.528322 11.069728 11.043500 2.890337 32 Te 11.025705 11.024663 4.584430 8.253532 9.830753 33 Cd 2.861778 6.986333 7.094243 2.884270 7.257579 34 Te 4.506803 8.158235 8.347860 4.572750 7.376653 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.060508 0.000000 28 Cd 7.657153 4.868325 0.000000 29 Cd 7.222109 9.551488 9.600593 0.000000 30 Cd 9.410203 7.453939 3.418402 8.889144 0.000000 31 Te 7.326982 9.880463 9.968528 2.977392 9.925466 32 Te 9.771683 7.581212 2.856548 9.953299 2.998542 33 Cd 3.489830 3.446251 7.415287 8.894690 8.937279 34 Te 2.902048 2.857853 7.633399 9.941713 10.038819 31 32 33 34 31 Te 0.000000 32 Te 10.109367 0.000000 33 Cd 9.921405 9.990976 0.000000 34 Te 10.082649 10.213504 3.007828 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.050151 -0.159042 2.874836 2 16 0 -1.585959 0.686038 4.944331 3 52 0 0.320357 0.059666 -3.151660 4 6 0 -2.849742 -0.708971 5.251288 5 48 0 2.732917 1.257680 -2.139543 6 6 0 -4.193232 -0.126095 5.641556 7 48 0 0.174703 -2.720433 -2.425298 8 8 0 -5.004360 0.111479 4.527466 9 48 0 -2.057324 1.550937 -2.466255 10 8 0 -4.578908 0.129552 6.791424 11 52 0 2.555703 1.314467 2.929816 12 52 0 -0.265679 -3.056948 2.609948 13 1 0 -2.942246 -1.330680 4.360021 14 52 0 -2.355605 1.499799 1.885946 15 1 0 -2.454660 -1.300358 6.080945 16 52 0 5.207033 -0.009232 -1.371893 17 1 0 -5.851534 0.533426 4.807242 18 52 0 3.157529 4.030407 -1.460488 19 48 0 2.158802 3.640893 1.288963 20 48 0 4.301391 -0.378313 1.404941 21 52 0 -2.227037 -4.276132 -2.085339 22 52 0 2.311003 -4.514175 -1.695150 23 52 0 -2.188555 4.428519 -2.088619 24 52 0 -4.748152 0.496790 -2.264039 25 48 0 2.086033 -3.816824 1.148491 26 48 0 -2.416878 -3.517656 0.755773 27 48 0 -4.452453 -0.006845 0.620229 28 48 0 -1.875900 4.120287 0.789743 29 48 0 4.523032 -2.782048 -1.103095 30 48 0 0.529048 5.153405 -1.408977 31 52 0 4.823241 -3.187819 1.831200 32 52 0 0.290045 5.842103 1.499602 33 48 0 -4.322997 -2.334852 -1.917540 34 52 0 -5.209067 -2.745559 0.927320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112758 0.0110861 0.0081666 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3258.9828272867 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12153 LenP2D= 29903. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.134046607 A.U. after 14 cycles Convg = 0.8866D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12153 LenP2D= 29903. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000635874 0.000003551 -0.001249819 2 16 0.001318173 -0.000496399 0.000353934 3 52 -0.000083986 -0.000279256 0.001901559 4 6 -0.003557006 -0.001491779 -0.001003472 5 48 0.000539503 0.000099627 -0.000659599 6 6 -0.000067746 -0.000219468 -0.001357857 7 48 0.000309569 0.000268774 -0.000398609 8 8 0.002060883 0.000585433 -0.001174466 9 48 -0.000016197 -0.000292872 -0.000557564 10 8 0.000174591 0.000870495 0.003261723 11 52 0.000687722 0.000189661 -0.001177169 12 52 -0.000521139 0.000357515 -0.000588316 13 1 -0.000005553 -0.000424539 0.000296298 14 52 -0.000459234 -0.000033831 0.000376274 15 1 -0.000050775 -0.000681993 -0.000489906 16 52 -0.000209735 -0.000176679 0.001082286 17 1 0.000630792 0.001853189 0.000375872 18 52 -0.000337936 -0.000205835 0.000925214 19 48 -0.000007464 0.000827041 0.000217472 20 48 -0.000195840 -0.000284459 0.000096264 21 52 -0.000186847 -0.000033133 0.000558918 22 52 -0.000617077 -0.000212202 0.001195334 23 52 -0.000189048 -0.000060867 0.001637940 24 52 -0.000154742 0.000226123 0.000887993 25 48 0.000331537 -0.000080526 -0.000271014 26 48 0.000315246 0.000335264 0.000072326 27 48 0.000004117 0.000079887 -0.000653174 28 48 0.000359611 0.000401555 -0.000934563 29 48 0.000234552 0.000142136 0.000072608 30 48 -0.000311541 -0.000209334 0.000237614 31 52 0.000000058 0.000137928 -0.001030788 32 52 0.000192017 -0.000642742 -0.001180495 33 48 -0.000080070 -0.000478872 -0.000278298 34 52 0.000529440 -0.000073392 -0.000544521 ------------------------------------------------------------------- Cartesian Forces: Max 0.003557006 RMS 0.000812689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004151349 RMS 0.000506326 Search for a local minimum. Step number 47 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 46 47 DE= -1.08D-03 DEPred=-2.01D-03 R= 5.38D-01 SS= 1.41D+00 RLast= 8.98D-01 DXNew= 5.0454D+00 2.6940D+00 Trust test= 5.38D-01 RLast= 8.98D-01 DXMaxT set to 3.00D+00 ITU= 1 0 0 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 ITU= 1 1 0 0 0 1 0 Eigenvalues --- 0.00046 0.00226 0.00290 0.00466 0.00677 Eigenvalues --- 0.00933 0.01068 0.01186 0.01386 0.01450 Eigenvalues --- 0.01550 0.01627 0.01717 0.01838 0.01868 Eigenvalues --- 0.02014 0.02292 0.02589 0.02673 0.02800 Eigenvalues --- 0.03627 0.03894 0.03992 0.04220 0.04347 Eigenvalues --- 0.04936 0.05008 0.05711 0.05816 0.05922 Eigenvalues --- 0.06094 0.06219 0.06402 0.06478 0.06511 Eigenvalues --- 0.06558 0.06656 0.06805 0.06876 0.06943 Eigenvalues --- 0.07027 0.07102 0.07209 0.07284 0.07322 Eigenvalues --- 0.07507 0.07551 0.07577 0.07639 0.07699 Eigenvalues --- 0.07738 0.07804 0.07929 0.07958 0.08107 Eigenvalues --- 0.08353 0.08363 0.08427 0.08667 0.08764 Eigenvalues --- 0.08894 0.09178 0.09316 0.09640 0.10046 Eigenvalues --- 0.10133 0.10677 0.10906 0.11378 0.11730 Eigenvalues --- 0.11883 0.12337 0.12595 0.13557 0.13749 Eigenvalues --- 0.14340 0.15034 0.15261 0.15540 0.15804 Eigenvalues --- 0.16527 0.16940 0.17331 0.17909 0.19701 Eigenvalues --- 0.20700 0.23139 0.23761 0.26699 0.29634 Eigenvalues --- 0.33633 0.37352 0.38405 0.45046 0.56457 Eigenvalues --- 0.90844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 RFO step: Lambda=-2.20261977D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.76709 0.23291 Iteration 1 RMS(Cart)= 0.16994344 RMS(Int)= 0.07993753 Iteration 2 RMS(Cart)= 0.03244276 RMS(Int)= 0.04923996 Iteration 3 RMS(Cart)= 0.02890698 RMS(Int)= 0.02870582 Iteration 4 RMS(Cart)= 0.02182310 RMS(Int)= 0.01440350 Iteration 5 RMS(Cart)= 0.01391292 RMS(Int)= 0.00994254 Iteration 6 RMS(Cart)= 0.00015605 RMS(Int)= 0.00994202 Iteration 7 RMS(Cart)= 0.00000279 RMS(Int)= 0.00994202 Iteration 8 RMS(Cart)= 0.00000006 RMS(Int)= 0.00994202 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.23486 -0.00034 -0.01233 -0.03968 -0.05201 5.18285 R2 11.40736 0.00111 -0.08062 1.72839 1.65289 13.06025 R3 5.49389 0.00049 0.00716 -0.01623 -0.01315 5.48074 R4 5.53137 0.00040 0.00831 -0.00135 0.00357 5.53494 R5 5.82983 0.00024 0.02023 0.07997 0.09628 5.92611 R6 3.60409 0.00092 0.00198 0.01691 0.01889 3.62298 R7 5.43771 0.00020 0.00008 0.03556 0.05193 5.48964 R8 5.43695 0.00017 -0.00096 0.04298 0.05686 5.49381 R9 5.45965 0.00026 -0.00185 0.05164 0.06204 5.52169 R10 2.86405 -0.00415 -0.00257 0.00351 0.00094 2.86499 R11 2.06096 0.00008 0.00009 0.00314 0.00323 2.06419 R12 2.06505 -0.00023 -0.00014 0.00638 0.00623 2.07128 R13 5.44936 -0.00010 -0.00312 0.02274 0.02371 5.47307 R14 5.45389 -0.00012 -0.00326 0.02023 0.02212 5.47601 R15 2.64262 -0.00339 -0.00214 0.00179 -0.00035 2.64227 R16 2.34227 -0.00335 -0.00105 0.00906 0.00801 2.35028 R17 5.44560 0.00021 0.00058 0.02335 0.02784 5.47344 R18 5.44897 -0.00019 -0.00155 0.02077 0.02334 5.47231 R19 1.86502 -0.00179 -0.00065 0.00676 0.00611 1.87113 R20 5.49007 -0.00021 -0.00211 0.02289 0.02236 5.51243 R21 5.47456 0.00004 -0.00118 0.03891 0.03957 5.51412 R22 5.43183 0.00024 0.00053 0.02854 0.02771 5.45954 R23 5.42393 0.00020 0.00170 0.01681 0.01520 5.43913 R24 5.42579 0.00012 -0.00124 0.00748 0.00127 5.42706 R25 5.43699 -0.00033 -0.00345 0.00178 -0.00299 5.43400 R26 5.43400 -0.00035 -0.00239 0.00513 0.00160 5.43560 R27 5.44383 0.00001 -0.00164 -0.00386 -0.00748 5.43635 R28 5.56338 0.00092 0.00459 -0.00295 -0.00076 5.56262 R29 5.42079 0.00007 0.00319 0.00540 0.00103 5.42181 R30 5.57666 0.00094 0.00520 0.00001 0.00616 5.58282 R31 5.40233 -0.00002 0.00217 -0.00074 -0.00571 5.39663 R32 5.47106 0.00074 0.00653 0.02941 0.03682 5.50788 R33 5.45975 0.00017 0.00281 0.02695 0.02906 5.48881 R34 5.56852 0.00038 0.00082 -0.00948 -0.00813 5.56039 R35 5.40798 0.00022 0.00347 0.00117 -0.00232 5.40566 R36 5.54923 0.00109 0.00842 0.00582 0.01084 5.56007 R37 5.42581 0.00020 0.00289 0.00904 0.00445 5.43026 R38 5.50223 0.00158 0.01280 0.02079 0.03165 5.53388 R39 5.46805 -0.00035 -0.00265 0.00099 -0.00922 5.45883 R40 5.56109 0.00072 0.00572 -0.02614 -0.02147 5.53962 R41 5.45048 -0.00032 -0.00160 0.00893 -0.00019 5.45029 R42 5.46194 -0.00013 -0.00169 0.01372 0.01135 5.47330 R43 5.48408 -0.00003 0.00220 0.00631 0.00815 5.49223 R44 5.40056 -0.00026 -0.00093 0.01095 0.01102 5.41158 R45 5.39809 0.00015 0.00040 0.00443 0.00520 5.40329 A1 2.43597 0.00020 0.00023 -0.13017 -0.12789 2.30808 A2 1.91800 -0.00011 0.01250 0.10965 0.12379 2.04179 A3 1.88168 -0.00003 -0.00131 -0.01163 -0.02609 1.85559 A4 1.17543 0.00027 -0.00185 -0.01169 -0.01000 1.16544 A5 1.53273 0.00001 -0.00548 -0.02099 -0.02741 1.50531 A6 1.52113 0.00003 -0.00650 -0.02624 -0.03558 1.48555 A7 1.26129 -0.00008 0.00271 -0.11493 -0.10871 1.15258 A8 2.20992 -0.00002 -0.00486 0.03438 0.02379 2.23371 A9 1.98843 -0.00001 -0.00028 -0.05989 -0.06185 1.92658 A10 2.00336 0.00001 0.00047 -0.03796 -0.04299 1.96037 A11 1.86342 -0.00173 -0.00687 -0.00007 -0.00694 1.85648 A12 1.26764 0.00004 0.02405 -0.22523 -0.19910 1.06854 A13 1.27728 -0.00004 0.02214 -0.22734 -0.20177 1.07551 A14 1.31297 -0.00002 0.02010 -0.19974 -0.18195 1.13102 A15 1.93472 0.00002 0.01846 -0.20410 -0.21984 1.71488 A16 1.97323 0.00004 0.01698 -0.19009 -0.20846 1.76477 A17 1.97927 -0.00008 0.01439 -0.17617 -0.19892 1.78035 A18 1.92573 0.00084 -0.00182 -0.00389 -0.00571 1.92002 A19 1.91946 -0.00045 -0.00214 -0.00626 -0.00838 1.91108 A20 1.85299 -0.00001 0.00199 0.00244 0.00443 1.85742 A21 1.93316 -0.00005 -0.00084 0.00505 0.00420 1.93736 A22 1.91040 -0.00093 0.00065 -0.00175 -0.00110 1.90930 A23 1.92049 0.00060 0.00226 0.00428 0.00654 1.92703 A24 2.25243 -0.00013 -0.00823 0.06050 0.05187 2.30430 A25 2.22194 -0.00017 -0.00695 0.03926 0.03359 2.25553 A26 1.80619 0.00032 0.01145 -0.08384 -0.09035 1.71583 A27 1.95450 -0.00171 -0.00340 -0.00517 -0.00857 1.94594 A28 2.20686 0.00037 0.00123 0.00143 0.00266 2.20952 A29 2.12182 0.00135 0.00217 0.00374 0.00591 2.12773 A30 2.20636 -0.00002 -0.00426 0.03240 0.02855 2.23491 A31 2.24916 0.00001 -0.00633 0.06146 0.05297 2.30214 A32 1.82531 0.00003 0.00762 -0.07858 -0.08812 1.73719 A33 1.92270 -0.00098 0.00102 -0.00568 -0.00467 1.91803 A34 2.18863 -0.00012 -0.00180 0.02242 0.01870 2.20732 A35 2.20575 -0.00001 -0.00119 0.01481 0.01019 2.21594 A36 1.88534 0.00012 0.00371 -0.05736 -0.07194 1.81340 A37 1.85503 -0.00004 0.00105 0.00154 -0.00043 1.85460 A38 1.78770 -0.00005 0.00313 -0.02095 -0.01728 1.77041 A39 1.83179 -0.00030 -0.00916 -0.06095 -0.07289 1.75890 A40 1.79231 -0.00002 0.00492 -0.01105 -0.00431 1.78800 A41 1.87290 -0.00001 0.00323 -0.00963 -0.00813 1.86477 A42 1.81522 -0.00018 -0.00415 -0.05079 -0.05813 1.75709 A43 2.01308 0.00004 -0.00301 0.08394 0.07970 2.09278 A44 2.07288 0.00000 -0.00379 0.08999 0.08201 2.15488 A45 2.01589 0.00010 -0.00291 -0.05555 -0.07004 1.94585 A46 1.61305 -0.00015 -0.00738 0.04003 0.04259 1.65564 A47 1.81836 0.00014 0.00244 0.02098 0.02268 1.84104 A48 1.28396 0.00015 -0.00104 -0.00184 -0.00582 1.27814 A49 1.61342 -0.00010 -0.00457 0.05011 0.05408 1.66751 A50 1.81972 0.00013 0.00274 0.02486 0.02655 1.84627 A51 1.29106 0.00028 -0.00058 0.00510 0.00186 1.29292 A52 2.20427 0.00028 0.00912 0.01319 0.01883 2.22310 A53 2.29556 -0.00055 -0.00688 -0.00448 -0.01086 2.28470 A54 1.75776 0.00029 -0.00085 0.00481 0.00458 1.76234 A55 2.23225 0.00029 0.01180 0.03757 0.04634 2.27859 A56 2.22054 -0.00065 -0.00839 -0.04947 -0.05529 2.16525 A57 1.77778 0.00040 -0.00050 0.02256 0.02166 1.79943 A58 1.59928 -0.00006 -0.00481 0.03894 0.04155 1.64083 A59 1.82464 0.00012 0.00153 0.01290 0.01332 1.83796 A60 1.28875 0.00016 -0.00147 -0.00367 -0.00840 1.28035 A61 1.61153 -0.00005 -0.00516 0.03964 0.04429 1.65581 A62 1.82112 0.00003 0.00048 0.01818 0.01818 1.83930 A63 1.28292 0.00009 -0.00244 -0.00709 -0.01407 1.26885 A64 1.58959 -0.00009 -0.00185 0.03509 0.03918 1.62878 A65 1.80929 0.00009 0.00037 0.00994 0.00843 1.81772 A66 1.25926 0.00008 -0.00089 -0.01637 -0.01818 1.24107 A67 1.60816 -0.00001 -0.00098 0.01406 0.01876 1.62692 A68 1.80154 0.00017 0.00082 0.00387 0.00076 1.80231 A69 1.26550 0.00006 -0.00043 -0.01275 -0.01596 1.24955 A70 2.23763 0.00004 0.00439 0.02876 0.02986 2.26749 A71 2.21161 -0.00052 -0.00537 -0.05185 -0.05534 2.15627 A72 1.78018 0.00049 0.00196 0.02909 0.03210 1.81229 A73 2.23242 0.00030 0.00759 0.01755 0.02204 2.25446 A74 2.26359 -0.00054 -0.00927 -0.01970 -0.02679 2.23679 A75 1.75937 0.00023 0.00157 0.01652 0.01690 1.77627 A76 1.99875 0.00001 0.00713 0.00373 0.00858 2.00733 A77 2.27557 -0.00038 -0.00594 -0.09178 -0.09640 2.17918 A78 1.81597 0.00028 0.00085 0.02830 0.02633 1.84229 A79 2.04271 -0.00013 0.00627 -0.03417 -0.02895 2.01376 A80 2.18953 -0.00019 -0.00194 -0.04471 -0.04606 2.14347 A81 1.83721 0.00041 0.00018 0.02380 0.02137 1.85857 A82 2.41512 -0.00012 0.00320 -0.10756 -0.11719 2.29793 A83 2.43547 -0.00004 0.00335 -0.09373 -0.10263 2.33284 A84 1.57652 0.00016 0.00120 -0.00538 -0.01311 1.56341 A85 1.58386 -0.00007 0.00095 -0.01585 -0.02024 1.56362 A86 2.44477 -0.00019 0.00217 -0.07845 -0.08855 2.35622 A87 1.56468 0.00030 0.00678 0.01724 0.01760 1.58228 D1 1.56638 0.00007 -0.01047 -0.17157 -0.17391 1.39247 D2 -2.77524 0.00009 -0.00217 -0.16489 -0.17294 -2.94818 D3 -0.30569 -0.00008 0.00201 -0.02038 -0.01918 -0.32487 D4 1.61524 -0.00001 0.00262 -0.06056 -0.05937 1.55587 D5 2.13823 -0.00007 0.01216 0.09856 0.10634 2.24456 D6 -2.06876 -0.00005 0.01293 0.09604 0.10489 -1.96387 D7 0.03587 -0.00011 0.01160 0.10466 0.11261 0.14848 D8 0.06636 0.00000 -0.00153 0.02284 0.01938 0.08574 D9 2.14256 0.00001 -0.00076 0.02032 0.01793 2.16049 D10 -2.03600 -0.00005 -0.00209 0.02893 0.02565 -2.01035 D11 -2.14738 0.00002 0.00203 -0.01583 -0.01228 -2.15966 D12 -0.07119 0.00003 0.00279 -0.01836 -0.01373 -0.08491 D13 2.03344 -0.00003 0.00146 -0.00974 -0.00601 2.02743 D14 2.09089 0.00000 -0.00035 -0.01049 -0.01065 2.08024 D15 -2.11610 0.00002 0.00041 -0.01302 -0.01210 -2.12820 D16 -0.01147 -0.00004 -0.00091 -0.00440 -0.00438 -0.01585 D17 -1.57366 -0.00034 -0.00465 0.07028 0.06812 -1.50554 D18 2.79218 0.00002 0.00381 0.14472 0.15398 2.94616 D19 0.91832 -0.00016 -0.00210 -0.04441 -0.04544 0.87288 D20 -0.99903 0.00020 0.00636 0.03003 0.04042 -0.95860 D21 2.39879 -0.00013 -0.01358 -0.09660 -0.11524 2.28355 D22 0.48144 0.00024 -0.00511 -0.02216 -0.02938 0.45206 D23 -0.29451 -0.00008 -0.00250 0.08142 0.07297 -0.22154 D24 -2.21185 0.00028 0.00597 0.15586 0.15883 -2.05302 D25 -2.80783 0.00012 -0.00509 -0.18335 -0.18681 -2.99464 D26 1.56825 0.00033 -0.00372 -0.11943 -0.11869 1.44956 D27 1.00259 -0.00010 -0.00217 -0.02443 -0.02992 0.97267 D28 -0.90452 0.00011 -0.00079 0.03949 0.03820 -0.86632 D29 -0.48369 -0.00013 0.00876 0.02540 0.03616 -0.44752 D30 -2.39080 0.00009 0.01014 0.08932 0.10429 -2.28651 D31 2.20634 -0.00018 -0.00261 -0.15849 -0.15865 2.04770 D32 0.29923 0.00004 -0.00123 -0.09457 -0.09052 0.20871 D33 -1.84125 0.00008 0.00192 0.15145 0.16485 -1.67641 D34 1.93807 -0.00015 0.01704 -0.01157 0.00752 1.94559 D35 1.26708 0.00014 -0.00690 0.06961 0.06594 1.33302 D36 -1.23678 -0.00009 0.00822 -0.09341 -0.09139 -1.32817 D37 2.65118 0.00011 -0.01178 0.01075 0.00868 2.65986 D38 0.14731 -0.00013 0.00334 -0.15226 -0.14864 -0.00133 D39 -0.09718 0.00016 -0.00049 0.14642 0.14651 0.04933 D40 -2.60105 -0.00008 0.01463 -0.01659 -0.01081 -2.61186 D41 -2.52599 -0.00047 -0.02856 0.01369 -0.01489 -2.54088 D42 -0.38834 -0.00027 -0.03220 0.01325 -0.01893 -0.40727 D43 1.68876 0.00020 -0.02951 0.01642 -0.01309 1.67567 D44 1.49627 0.00012 -0.01561 0.13534 0.13071 1.62698 D45 -1.55425 -0.00011 0.01796 -0.13551 -0.12129 -1.67554 D46 0.38501 0.00015 -0.04706 0.42846 0.34966 0.73467 D47 -2.66551 -0.00008 -0.01349 0.15761 0.09767 -2.56784 D48 2.62976 0.00009 0.01525 -0.14274 -0.07911 2.55064 D49 -0.42076 -0.00014 0.04881 -0.41360 -0.33111 -0.75188 D50 1.56704 -0.00001 -0.01592 0.13124 0.11874 1.68578 D51 -1.48937 -0.00018 0.01348 -0.14204 -0.14014 -1.62951 D52 2.67235 0.00001 0.01671 -0.16100 -0.09896 2.57340 D53 -0.38406 -0.00017 0.04612 -0.43428 -0.35784 -0.74189 D54 0.43086 0.00000 -0.04679 0.41992 0.33967 0.77053 D55 -2.62555 -0.00017 -0.01739 0.14664 0.08079 -2.54476 D56 1.63656 0.00020 -0.01440 0.14025 0.13323 1.76978 D57 -1.60522 0.00003 0.01689 -0.15339 -0.14256 -1.74779 D58 0.53006 0.00019 -0.04771 0.43535 0.35646 0.88651 D59 -2.71172 0.00002 -0.01642 0.14170 0.08067 -2.63106 D60 2.75157 0.00018 0.01772 -0.16585 -0.10169 2.64988 D61 -0.49021 0.00001 0.04901 -0.45949 -0.37748 -0.86769 D62 1.57283 0.00006 -0.00599 0.14510 0.13910 1.71192 D63 -1.56839 -0.00016 -0.00750 0.14815 0.14064 -1.42775 D64 -0.55676 0.00009 -0.00154 0.15224 0.15071 -0.40605 D65 2.58521 -0.00013 -0.00305 0.15530 0.15226 2.73747 D66 -2.67738 -0.00001 -0.00426 0.14478 0.14052 -2.53686 D67 0.46459 -0.00023 -0.00576 0.14783 0.14207 0.60666 D68 -1.56440 -0.00022 0.02694 -0.27634 -0.25371 -1.81811 D69 -0.27885 -0.00010 0.02382 -0.26883 -0.24902 -0.52786 D70 1.50273 -0.00005 -0.00200 -0.05137 -0.05349 1.44925 D71 2.78829 0.00007 -0.00513 -0.04385 -0.04880 2.73949 D72 1.52444 0.00028 -0.02681 0.25173 0.22593 1.75037 D73 0.23151 0.00002 -0.02491 0.23454 0.21003 0.44154 D74 -1.54446 0.00011 0.00169 0.03073 0.03266 -1.51180 D75 -2.83739 -0.00015 0.00359 0.01353 0.01676 -2.82064 D76 -3.09023 -0.00072 -0.00630 0.00107 -0.00522 -3.09546 D77 0.05101 -0.00052 -0.00487 -0.00181 -0.00668 0.04432 D78 -1.54724 -0.00022 0.02356 -0.24887 -0.22647 -1.77371 D79 -0.26051 -0.00007 0.02066 -0.24306 -0.22458 -0.48509 D80 1.52585 -0.00008 -0.00122 -0.02449 -0.02716 1.49869 D81 2.81259 0.00007 -0.00413 -0.01868 -0.02527 2.78731 D82 1.56223 0.00017 -0.02655 0.28097 0.25834 1.82057 D83 0.27822 0.00009 -0.02266 0.27880 0.26170 0.53993 D84 -1.50856 0.00003 -0.00126 0.05084 0.04909 -1.45947 D85 -2.79256 -0.00005 0.00263 0.04867 0.05246 -2.74011 D86 -1.66988 -0.00015 0.02573 -0.27046 -0.24983 -1.91972 D87 -0.41527 -0.00010 0.02432 -0.27917 -0.25921 -0.67448 D88 1.55649 0.00000 -0.00081 -0.02471 -0.02758 1.52891 D89 2.81111 0.00005 -0.00222 -0.03342 -0.03696 2.77415 D90 1.61970 0.00012 -0.02503 0.29744 0.27558 1.89528 D91 0.35380 0.00007 -0.02433 0.30739 0.28764 0.64144 D92 -1.60774 -0.00003 0.00185 0.04905 0.05234 -1.55539 D93 -2.87364 -0.00009 0.00256 0.05899 0.06441 -2.80923 D94 -1.79892 0.00023 -0.00682 -0.00930 -0.01228 -1.81120 D95 1.05336 0.00038 0.00143 0.06679 0.07034 1.12370 D96 0.08716 0.00004 -0.00657 -0.05596 -0.05854 0.02862 D97 2.93944 0.00019 0.00167 0.02012 0.02408 2.96352 D98 1.80473 -0.00014 0.00674 0.01683 0.02032 1.82505 D99 -0.93042 -0.00039 -0.00463 -0.02745 -0.03371 -0.96413 D100 -0.13013 0.00002 0.00760 0.04348 0.04879 -0.08133 D101 -2.86528 -0.00022 -0.00377 -0.00080 -0.00524 -2.87051 D102 -1.80592 0.00009 -0.00746 -0.01476 -0.01894 -1.82486 D103 0.92546 0.00022 -0.00344 0.01310 0.01174 0.93720 D104 0.14441 0.00000 -0.00366 -0.04655 -0.04778 0.09663 D105 2.87579 0.00014 0.00036 -0.01870 -0.01710 2.85869 D106 1.77443 -0.00018 0.00558 0.03825 0.04210 1.81652 D107 -1.06650 -0.00012 0.00595 -0.04072 -0.03400 -1.10050 D108 -0.11672 -0.00007 0.00068 0.07492 0.07221 -0.04451 D109 -2.95765 -0.00002 0.00105 -0.00405 -0.00389 -2.96154 D110 -1.95332 0.00000 0.00352 -0.05025 -0.04454 -1.99786 D111 0.44782 0.00000 0.00821 -0.13244 -0.11948 0.32835 D112 0.57171 0.00019 -0.01145 0.15945 0.14482 0.71653 D113 2.97286 0.00019 -0.00676 0.07726 0.06988 3.04274 D114 1.88159 0.00009 -0.00193 0.07091 0.07020 1.95179 D115 -0.50204 -0.00023 -0.00943 0.14552 0.13574 -0.36629 D116 -0.62129 -0.00013 0.01326 -0.14164 -0.12345 -0.74473 D117 -3.00491 -0.00045 0.00576 -0.06703 -0.05791 -3.06282 D118 -0.56599 0.00012 0.00070 -0.05587 -0.06264 -0.62864 D119 2.24812 0.00012 0.00789 -0.03530 -0.03315 2.21498 D120 -2.38249 -0.00006 -0.00412 -0.06606 -0.07397 -2.45646 D121 0.43163 -0.00006 0.00307 -0.04550 -0.04447 0.38715 D122 0.17619 0.00003 0.01249 -0.00872 -0.00263 0.17356 D123 1.71786 -0.00013 0.00349 0.02748 0.03487 1.75272 D124 0.63522 -0.00024 -0.00275 0.07972 0.08443 0.71965 D125 -2.28724 -0.00023 -0.00780 0.02388 0.02397 -2.26327 D126 2.45282 -0.00008 0.00145 0.09114 0.09704 2.54986 D127 -0.46964 -0.00007 -0.00360 0.03530 0.03658 -0.43307 D128 -0.15268 0.00007 -0.00904 0.02627 0.02139 -0.13129 D129 -1.69619 0.00015 -0.00315 -0.02151 -0.02961 -1.72580 D130 -1.23036 -0.00068 -0.00622 -0.10071 -0.10741 -1.33777 D131 1.67502 -0.00053 0.00193 -0.03708 -0.03811 1.63692 D132 1.14951 0.00079 0.01050 0.09350 0.10385 1.25336 D133 -1.66765 0.00055 -0.00123 0.05066 0.05205 -1.61561 D134 -0.59965 0.00012 0.00513 -0.09570 -0.09822 -0.69787 D135 2.30782 -0.00004 0.00297 -0.03961 -0.04392 2.26390 D136 -2.42654 -0.00001 0.00200 -0.09795 -0.10023 -2.52677 D137 0.48093 -0.00017 -0.00016 -0.04185 -0.04593 0.43500 D138 0.15358 0.00013 0.01433 0.01634 0.02610 0.17968 D139 1.67982 0.00007 0.00825 0.05335 0.06457 1.74439 D140 0.55384 0.00003 -0.00011 0.04851 0.05526 0.60910 D141 -2.25481 0.00009 -0.00186 0.04187 0.04595 -2.20886 D142 2.37370 0.00007 0.00207 0.05602 0.06127 2.43497 D143 -0.43495 0.00014 0.00032 0.04938 0.05196 -0.38299 D144 -0.17635 -0.00001 -0.01278 0.00415 -0.00217 -0.17853 D145 -1.71527 0.00004 -0.00640 -0.03110 -0.04059 -1.75587 D146 -0.29312 0.00006 -0.00439 0.04481 0.03445 -0.25867 D147 2.22915 0.00012 0.00033 -0.03870 -0.04456 2.18459 D148 -2.10852 -0.00006 -0.00546 0.04483 0.03782 -2.07070 D149 0.41375 0.00000 -0.00074 -0.03868 -0.04119 0.37256 D150 0.23825 -0.00003 0.00929 -0.00993 -0.00567 0.23258 D151 1.75104 -0.00014 0.00692 0.02043 0.02924 1.78028 D152 0.35423 -0.00016 0.00218 -0.06404 -0.05528 0.29895 D153 -2.22907 0.00009 0.00212 0.04531 0.05528 -2.17379 D154 2.15524 0.00002 0.00337 -0.06396 -0.06009 2.09515 D155 -0.42807 0.00027 0.00331 0.04539 0.05047 -0.37759 D156 -0.19508 -0.00013 -0.01258 -0.04319 -0.05008 -0.24517 D157 -1.73207 -0.00008 -0.01114 -0.05394 -0.06619 -1.79826 D158 -1.14154 -0.00072 -0.00601 -0.08016 -0.08506 -1.22659 D159 1.67393 -0.00064 -0.00189 -0.05293 -0.05593 1.61801 D160 1.20080 0.00048 0.00335 0.11830 0.12051 1.32131 D161 -1.70061 0.00047 0.00223 0.05335 0.05760 -1.64301 D162 -0.79725 -0.00044 -0.01375 0.03146 0.01539 -0.78186 D163 1.65932 -0.00050 -0.00708 -0.04641 -0.05391 1.60540 D164 0.80593 0.00065 0.01248 -0.05705 -0.04382 0.76211 D165 -1.64804 0.00052 0.00345 0.02734 0.03165 -1.61639 Item Value Threshold Converged? Maximum Force 0.004151 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 1.000681 0.001800 NO RMS Displacement 0.155809 0.001200 NO Predicted change in Energy=-9.336460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.801219 0.906992 0.304923 2 16 0 0.962473 -0.255832 -2.033120 3 52 0 0.314419 -0.382583 6.929946 4 6 0 -0.771043 0.472567 -2.407300 5 48 0 3.101871 -0.223471 6.127594 6 6 0 -1.643827 -0.577570 -3.066074 7 48 0 -0.597041 2.123337 5.771753 8 8 0 -2.488103 -1.196843 -2.139387 9 48 0 -0.710230 -2.342865 5.020705 10 8 0 -1.647705 -0.889545 -4.270020 11 52 0 4.576585 0.512990 1.049061 12 52 0 0.161950 3.307488 0.664435 13 1 0 -1.223278 0.832082 -1.480262 14 52 0 0.165147 -1.730583 0.752967 15 1 0 -0.613962 1.304322 -3.103640 16 52 0 4.994019 1.969189 6.115757 17 1 0 -3.015788 -1.905959 -2.585611 18 52 0 4.929017 -2.357239 5.416465 19 48 0 4.679245 -1.985326 2.496328 20 48 0 4.862035 2.396853 3.206372 21 52 0 -3.201476 2.733848 4.661145 22 52 0 0.583103 4.767011 5.708366 23 52 0 0.439143 -4.959606 4.436928 24 52 0 -3.431253 -2.525070 3.982794 25 48 0 1.430783 4.594851 2.896121 26 48 0 -2.305695 2.458163 1.871974 27 48 0 -2.652429 -1.592558 1.314987 28 48 0 1.322864 -4.163616 1.760927 29 48 0 3.423788 4.333683 5.697090 30 48 0 3.291454 -4.505760 4.490352 31 52 0 4.255556 5.228674 2.984088 32 52 0 4.125820 -4.714157 1.634737 33 48 0 -4.223807 0.235159 3.715556 34 52 0 -4.319852 0.672375 0.776043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.742645 0.000000 3 Te 6.911188 8.987358 0.000000 4 C 3.763165 1.917199 9.438945 0.000000 5 Cd 6.072326 8.436547 2.904991 9.398316 0.000000 6 C 5.043400 2.821933 10.187894 1.516088 10.352322 7 Cd 6.092403 8.307140 2.907200 8.345791 4.395007 8 O 5.366475 3.578166 9.527327 2.409772 10.026876 9 Cd 6.253603 7.543878 2.921953 7.943904 4.499905 10 O 6.004392 3.495474 11.381835 2.468524 11.450436 11 Te 2.900282 4.811729 7.317986 6.367511 5.339349 12 Te 2.928964 4.540362 7.272999 4.282851 7.138411 13 H 3.512844 2.503340 8.635481 1.092322 8.814793 14 Te 3.135965 3.251600 6.324117 3.964544 6.307325 15 H 4.196340 2.462770 10.216672 1.096074 10.067633 16 Te 6.714762 9.359930 5.300226 10.397996 2.896226 17 H 6.282629 4.342203 10.195920 3.275372 10.778518 18 Te 6.823942 8.697454 5.242557 10.085127 2.897781 19 Cd 4.631500 6.109128 6.424754 7.732558 4.333397 20 Cd 4.472883 7.049511 6.501621 8.182161 4.300908 21 Te 6.880482 8.431479 5.217387 7.809181 7.115363 22 Te 6.751352 9.235989 5.299318 9.281164 5.605788 23 Te 7.303814 8.016289 5.213429 8.821367 5.690295 24 Te 7.258412 7.787521 5.225516 7.542933 7.251154 25 Cd 4.522371 6.931513 6.503297 7.068773 6.037481 26 Cd 4.661386 5.770307 6.365369 4.960840 7.385339 27 Cd 5.206050 5.105308 6.464828 4.654007 7.625454 28 Cd 5.297154 5.458521 6.483204 6.576683 6.144704 29 Cd 6.591693 9.320830 5.781979 9.908883 4.588749 30 Cd 7.002607 8.126607 5.640474 9.426836 4.588519 31 Te 5.646117 8.129980 7.911294 8.772361 6.398320 32 Te 6.226516 6.583055 7.831255 8.198747 6.434322 33 Cd 6.955912 7.757954 5.595480 7.033300 7.726177 34 Te 6.143656 6.054414 7.775599 4.771545 9.193673 6 7 8 9 10 6 C 0.000000 7 Cd 9.300422 0.000000 8 O 1.398231 8.785548 0.000000 9 Cd 8.329698 4.530325 7.465998 0.000000 10 O 1.243715 10.536534 2.310908 9.450321 0.000000 11 Te 7.537717 7.187729 7.937226 7.202796 8.306715 12 Te 5.680775 5.297450 5.930700 7.187787 6.725978 13 H 2.163049 7.392647 2.480074 7.253005 3.305584 14 Te 4.380286 6.373527 3.961102 4.399405 5.405939 15 H 2.145588 8.913118 3.270782 8.905965 2.691118 16 Te 11.612623 5.603754 11.582458 7.234045 12.655008 17 H 1.969198 9.588070 0.990158 7.960058 2.396243 18 Te 10.877636 7.123139 10.651342 5.653135 11.799804 19 Cd 8.538345 7.446390 8.572190 5.962110 9.328156 20 Cd 9.514043 6.038005 9.773245 7.537032 10.443828 21 Te 8.549952 2.896421 7.887108 5.666446 9.762627 22 Te 10.512591 2.895820 10.324103 7.259196 11.685089 23 Te 8.935102 7.281725 8.122505 2.917051 9.835206 24 Te 7.528226 5.730691 6.335205 2.917949 8.600286 25 Cd 8.470829 4.299966 8.617293 7.565031 9.534635 26 Cd 5.834215 4.270818 5.429858 5.959018 7.025965 27 Cd 4.608815 6.155912 3.480847 4.250582 5.718041 28 Cd 6.705291 7.700554 6.207871 4.251441 7.477710 29 Cd 11.251408 4.588930 11.267101 7.881871 12.342829 30 Cd 9.843132 7.791490 9.397109 4.579614 10.687208 31 Te 10.252788 6.400148 10.630814 9.280896 11.176009 32 Te 8.514564 9.282869 8.388057 6.362011 9.100956 33 Cd 7.301188 4.576744 6.272453 4.549159 8.465854 34 Te 4.846168 6.397009 3.917782 6.335472 5.919688 11 12 13 14 15 11 Te 0.000000 12 Te 5.238908 0.000000 13 H 6.335432 3.556152 0.000000 14 Te 4.958031 5.038850 3.671823 0.000000 15 H 6.694244 4.337407 1.797118 4.969011 0.000000 16 Te 5.288306 7.406541 9.881665 8.109614 10.811512 17 H 8.758212 6.916708 3.454238 4.614673 4.042651 18 Te 5.237999 8.797491 9.776877 6.695921 10.803880 19 Cd 2.889066 7.195531 7.654465 4.845749 8.378512 20 Cd 2.878265 5.420470 7.838627 6.716820 8.425937 21 Te 8.858758 5.255035 6.726579 6.821961 8.308469 22 Te 7.466841 5.267715 8.391845 8.182261 9.543303 23 Te 7.651495 9.091391 8.445142 4.906448 9.859310 24 Te 9.053290 7.611921 6.781637 4.898682 8.533400 25 Cd 5.474422 2.871875 6.352574 6.797504 7.141828 26 Cd 7.199073 2.875547 3.879852 4.990273 5.380524 27 Cd 7.534102 5.688093 3.966707 2.876396 5.663173 28 Cd 5.741437 7.639857 6.476507 2.876794 7.570578 29 Cd 6.126240 6.084429 9.239633 8.475754 10.145605 30 Cd 6.219477 9.245447 9.193671 5.607446 10.328506 31 Te 5.107354 5.082259 8.323344 8.374999 8.727725 32 Te 5.279135 9.000030 8.311247 5.036483 9.007765 33 Cd 9.199689 6.163068 6.029595 5.648362 7.789450 34 Te 8.902052 5.200272 3.834735 5.088218 5.402307 16 17 18 19 20 16 Te 0.000000 17 H 12.445384 0.000000 18 Te 4.383061 11.285246 0.000000 19 Cd 5.370059 9.222035 2.954302 0.000000 20 Cd 2.943610 10.682759 5.243127 4.443091 0.000000 21 Te 8.358633 8.606844 9.622608 9.437309 8.200618 22 Te 5.239270 11.237020 8.350277 8.525821 5.494259 23 Te 8.460117 8.401033 5.281172 5.530890 8.671432 24 Te 9.784329 6.610586 8.483966 8.263236 9.675059 25 Cd 5.473281 9.595932 8.180546 7.349223 4.086679 26 Cd 8.457814 6.278524 9.385764 8.302036 7.291140 27 Cd 9.705751 3.930002 8.653622 7.436617 8.715498 28 Cd 8.369781 6.543188 5.443371 4.068299 7.593075 29 Cd 2.869101 12.206736 6.863884 7.193811 3.467498 30 Cd 6.889531 9.829014 2.855773 3.500669 7.194539 31 Te 4.580057 11.610210 7.994754 7.242873 2.904555 32 Te 8.093234 8.757847 4.527875 2.914642 7.319734 33 Cd 9.681742 6.763757 9.663736 9.256425 9.353326 34 Te 10.813994 4.432732 10.782099 9.539733 9.653361 21 22 23 24 25 21 Te 0.000000 22 Te 4.421930 0.000000 23 Te 8.514319 9.810422 0.000000 24 Te 5.307465 8.501006 4.594906 0.000000 25 Cd 5.294947 2.942264 9.728571 8.689852 0.000000 26 Cd 2.942432 5.328587 8.314832 5.527663 4.424430 27 Cd 5.496910 8.379414 5.535462 2.931440 7.580016 28 Cd 8.743908 9.792121 2.928403 5.497558 8.832387 29 Cd 6.893967 2.873568 9.841816 9.847482 3.447565 30 Cd 9.726214 9.736684 2.888687 7.026773 9.424691 31 Te 8.040150 4.595839 10.976193 10.963804 2.896345 32 Te 10.877555 10.910447 4.637252 8.210653 9.773022 33 Cd 2.860550 6.900388 7.017767 2.884168 7.186986 34 Te 4.538111 8.070491 8.232213 4.614815 7.276699 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.103511 0.000000 28 Cd 7.551604 4.755224 0.000000 29 Cd 7.139752 9.552150 9.597466 0.000000 30 Cd 9.310221 7.341624 3.382628 8.922415 0.000000 31 Te 7.208505 9.850653 9.915237 2.975437 9.897350 32 Te 9.636537 7.469356 2.859298 9.942785 2.982303 33 Cd 3.466944 3.401839 7.344069 8.900004 8.919404 34 Te 2.906361 2.863684 7.496469 9.878555 9.926790 31 32 33 34 31 Te 0.000000 32 Te 10.034813 0.000000 33 Cd 9.867615 9.926822 0.000000 34 Te 9.958562 10.053928 2.973403 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.159282 -0.248591 3.126436 2 16 0 -1.832154 0.191488 4.960178 3 52 0 0.306128 0.192419 -3.769103 4 6 0 -2.926077 -1.382990 4.958131 5 48 0 2.348950 1.575825 -2.235467 6 6 0 -4.375130 -1.008204 5.199593 7 48 0 0.571677 -2.431756 -2.546403 8 8 0 -5.091156 -0.931996 4.001031 9 48 0 -2.127413 1.206564 -2.509262 10 8 0 -4.909622 -0.784341 6.300061 11 52 0 2.366469 1.632749 3.103550 12 52 0 0.254034 -3.143811 2.693355 13 1 0 -2.810380 -1.906060 4.006197 14 52 0 -2.403580 1.059033 1.878987 15 1 0 -2.569560 -2.009099 5.784123 16 52 0 5.009007 0.792645 -1.399493 17 1 0 -6.021360 -0.644914 4.181906 18 52 0 2.438207 4.342542 -1.378471 19 48 0 1.553918 3.812294 1.390062 20 48 0 4.250727 0.281259 1.398423 21 52 0 -1.496169 -4.409520 -2.097277 22 52 0 2.894379 -3.985274 -1.786527 23 52 0 -2.792364 4.005246 -2.025102 24 52 0 -4.688071 -0.172877 -2.275599 25 48 0 2.619282 -3.453275 1.094136 26 48 0 -1.781498 -3.764044 0.759268 27 48 0 -4.384588 -0.595410 0.609311 28 48 0 -2.481340 3.754157 0.875891 29 48 0 4.903128 -2.056430 -1.078092 30 48 0 -0.281654 5.202989 -1.246475 31 52 0 5.214706 -2.419745 1.858598 32 52 0 -0.599742 5.756613 1.666676 33 48 0 -3.922847 -2.918199 -1.832811 34 52 0 -4.656786 -3.418560 1.004811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0113142 0.0110795 0.0084070 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3279.4737319955 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12184 LenP2D= 30133. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.131388229 A.U. after 16 cycles Convg = 0.4063D-08 -V/T = 2.2246 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12184 LenP2D= 30133. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.001822721 0.000378045 -0.000057706 2 16 -0.000462506 -0.000592549 -0.000876709 3 52 0.001750867 0.001355877 -0.005744145 4 6 -0.001208079 0.000103724 -0.000765209 5 48 0.000899259 -0.000620840 0.001964527 6 6 0.002668655 0.000152111 -0.006682781 7 48 -0.001281125 0.000648801 0.002003274 8 8 -0.000006898 -0.005070968 -0.003444989 9 48 -0.001578039 -0.001714188 0.001626403 10 8 -0.000907641 0.002531514 0.010556342 11 52 0.001009721 -0.000659604 0.000197466 12 52 -0.000441221 0.000725161 0.000423146 13 1 0.000013923 -0.000602303 -0.002059112 14 52 -0.000220872 -0.000805789 0.001573162 15 1 0.000294494 -0.002048028 0.001268966 16 52 -0.000231649 0.000236976 -0.000498960 17 1 0.001299154 0.003870294 0.000974893 18 52 -0.000278064 0.000025247 -0.000530855 19 48 -0.000184888 0.000450303 -0.000285555 20 48 -0.000231761 0.000377569 -0.000390708 21 52 0.000417941 -0.000310824 -0.000219817 22 52 0.000655656 -0.000133496 -0.000429293 23 52 0.000266247 0.000105891 -0.000379116 24 52 0.000503471 0.000064237 0.000187103 25 48 0.000016329 -0.000148970 -0.000470949 26 48 0.000357054 0.000402484 -0.000128964 27 48 0.000800129 0.001521388 -0.001740348 28 48 0.000075412 0.000429084 -0.000069752 29 48 -0.000012377 0.000156982 0.000291381 30 48 -0.000181862 -0.000070809 0.001285111 31 52 -0.000189654 -0.000523742 0.001202211 32 52 0.000383664 -0.000342811 -0.000531145 33 48 -0.000814428 -0.000106420 0.001330074 34 52 -0.001358189 0.000215651 0.000422054 ------------------------------------------------------------------- Cartesian Forces: Max 0.010556342 RMS 0.001781971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010852688 RMS 0.001046421 Search for a local minimum. Step number 48 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 48 47 DE= 2.66D-03 DEPred=-9.34D-05 R=-2.85D+01 Trust test=-2.85D+01 RLast= 2.37D+00 DXMaxT set to 1.50D+00 ITU= -1 1 0 0 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.65525. Iteration 1 RMS(Cart)= 0.11852635 RMS(Int)= 0.04678678 Iteration 2 RMS(Cart)= 0.02559523 RMS(Int)= 0.02594195 Iteration 3 RMS(Cart)= 0.02072873 RMS(Int)= 0.00996781 Iteration 4 RMS(Cart)= 0.01241671 RMS(Int)= 0.00231919 Iteration 5 RMS(Cart)= 0.00005872 RMS(Int)= 0.00231885 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.00231885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18285 0.00106 0.03408 0.00000 0.03408 5.21693 R2 13.06025 -0.00162 -1.08307 0.00000 -1.08628 11.97397 R3 5.48074 0.00094 0.00861 0.00000 0.00995 5.49069 R4 5.53494 0.00163 -0.00234 0.00000 -0.00119 5.53376 R5 5.92611 0.00048 -0.06309 0.00000 -0.06165 5.86446 R6 3.62298 -0.00230 -0.01238 0.00000 -0.01238 3.61060 R7 5.48964 -0.00022 -0.03403 0.00000 -0.03830 5.45134 R8 5.49381 -0.00057 -0.03726 0.00000 -0.04117 5.45264 R9 5.52169 -0.00011 -0.04065 0.00000 -0.04401 5.47769 R10 2.86499 -0.00339 -0.00061 0.00000 -0.00061 2.86438 R11 2.06419 -0.00195 -0.00212 0.00000 -0.00212 2.06207 R12 2.07128 -0.00232 -0.00408 0.00000 -0.00408 2.06720 R13 5.47307 -0.00037 -0.01554 0.00000 -0.01663 5.45645 R14 5.47601 -0.00021 -0.01450 0.00000 -0.01586 5.46015 R15 2.64227 -0.00188 0.00023 0.00000 0.00023 2.64250 R16 2.35028 -0.01085 -0.00525 0.00000 -0.00525 2.34503 R17 5.47344 -0.00053 -0.01824 0.00000 -0.01935 5.45410 R18 5.47231 -0.00023 -0.01529 0.00000 -0.01634 5.45597 R19 1.87113 -0.00390 -0.00400 0.00000 -0.00400 1.86712 R20 5.51243 -0.00011 -0.01465 0.00000 -0.01511 5.49732 R21 5.51412 -0.00038 -0.02593 0.00000 -0.02642 5.48771 R22 5.45954 -0.00008 -0.01816 0.00000 -0.01745 5.44210 R23 5.43913 0.00026 -0.00996 0.00000 -0.00882 5.43031 R24 5.42706 0.00018 -0.00083 0.00000 0.00069 5.42775 R25 5.43400 0.00043 0.00196 0.00000 0.00266 5.43665 R26 5.43560 0.00073 -0.00105 0.00000 -0.00048 5.43512 R27 5.43635 0.00002 0.00490 0.00000 0.00567 5.44202 R28 5.56262 -0.00016 0.00050 0.00000 0.00146 5.56407 R29 5.42181 -0.00018 -0.00067 0.00000 0.00106 5.42288 R30 5.58282 0.00063 -0.00404 0.00000 -0.00382 5.57900 R31 5.39663 -0.00032 0.00374 0.00000 0.00541 5.40204 R32 5.50788 0.00028 -0.02413 0.00000 -0.02429 5.48359 R33 5.48881 -0.00045 -0.01904 0.00000 -0.01882 5.46999 R34 5.56039 0.00064 0.00533 0.00000 0.00561 5.56600 R35 5.40566 -0.00030 0.00152 0.00000 0.00313 5.40878 R36 5.56007 -0.00006 -0.00710 0.00000 -0.00590 5.55417 R37 5.43026 -0.00023 -0.00292 0.00000 -0.00118 5.42907 R38 5.53388 0.00033 -0.02074 0.00000 -0.01993 5.51395 R39 5.45883 -0.00025 0.00604 0.00000 0.00782 5.46665 R40 5.53962 0.00158 0.01407 0.00000 0.01470 5.55432 R41 5.45029 -0.00014 0.00013 0.00000 0.00188 5.45216 R42 5.47330 -0.00002 -0.00744 0.00000 -0.00722 5.46607 R43 5.49223 0.00039 -0.00534 0.00000 -0.00521 5.48701 R44 5.41158 0.00075 -0.00722 0.00000 -0.00731 5.40427 R45 5.40329 0.00048 -0.00341 0.00000 -0.00338 5.39991 A1 2.30808 0.00144 0.08380 0.00000 0.08355 2.39163 A2 2.04179 -0.00169 -0.08112 0.00000 -0.08137 1.96042 A3 1.85559 0.00151 0.01710 0.00000 0.02026 1.87585 A4 1.16544 0.00137 0.00655 0.00000 0.00604 1.17148 A5 1.50531 -0.00014 0.01796 0.00000 0.01797 1.52329 A6 1.48555 -0.00038 0.02331 0.00000 0.02374 1.50929 A7 1.15258 -0.00019 0.07123 0.00000 0.07030 1.22288 A8 2.23371 -0.00023 -0.01559 0.00000 -0.01442 2.21929 A9 1.92658 0.00003 0.04053 0.00000 0.04086 1.96744 A10 1.96037 -0.00023 0.02817 0.00000 0.02934 1.98971 A11 1.85648 0.00488 0.00455 0.00000 0.00455 1.86103 A12 1.06854 0.00048 0.13046 0.00000 0.13062 1.19916 A13 1.07551 0.00072 0.13221 0.00000 0.13211 1.20762 A14 1.13102 0.00046 0.11922 0.00000 0.12044 1.25146 A15 1.71488 0.00078 0.14405 0.00000 0.15259 1.86747 A16 1.76477 0.00061 0.13659 0.00000 0.14532 1.91009 A17 1.78035 0.00068 0.13034 0.00000 0.13948 1.91983 A18 1.92002 -0.00198 0.00374 0.00000 0.00375 1.92377 A19 1.91108 0.00095 0.00549 0.00000 0.00549 1.91657 A20 1.85742 0.00049 -0.00290 0.00000 -0.00290 1.85452 A21 1.93736 0.00110 -0.00275 0.00000 -0.00275 1.93461 A22 1.90930 -0.00069 0.00072 0.00000 0.00072 1.91002 A23 1.92703 0.00008 -0.00428 0.00000 -0.00428 1.92275 A24 2.30430 -0.00020 -0.03399 0.00000 -0.03413 2.27017 A25 2.25553 -0.00009 -0.02201 0.00000 -0.02228 2.23325 A26 1.71583 0.00034 0.05920 0.00000 0.06391 1.77975 A27 1.94594 0.00358 0.00561 0.00000 0.00561 1.95155 A28 2.20952 -0.00083 -0.00174 0.00000 -0.00174 2.20778 A29 2.12773 -0.00275 -0.00387 0.00000 -0.00387 2.12386 A30 2.23491 0.00020 -0.01871 0.00000 -0.01877 2.21613 A31 2.30214 -0.00043 -0.03471 0.00000 -0.03453 2.26760 A32 1.73719 0.00029 0.05774 0.00000 0.06226 1.79945 A33 1.91803 -0.00103 0.00306 0.00000 0.00306 1.92109 A34 2.20732 -0.00014 -0.01225 0.00000 -0.01188 2.19545 A35 2.21594 -0.00050 -0.00668 0.00000 -0.00597 2.20997 A36 1.81340 0.00082 0.04714 0.00000 0.05195 1.86534 A37 1.85460 -0.00004 0.00028 0.00000 0.00106 1.85566 A38 1.77041 0.00005 0.01132 0.00000 0.01140 1.78181 A39 1.75890 -0.00016 0.04776 0.00000 0.04810 1.80700 A40 1.78800 0.00007 0.00282 0.00000 0.00260 1.79059 A41 1.86477 0.00048 0.00533 0.00000 0.00581 1.87058 A42 1.75709 -0.00039 0.03809 0.00000 0.03852 1.79561 A43 2.09278 -0.00067 -0.05222 0.00000 -0.05187 2.04091 A44 2.15488 -0.00004 -0.05374 0.00000 -0.05272 2.10216 A45 1.94585 0.00079 0.04589 0.00000 0.04839 1.99424 A46 1.65564 -0.00031 -0.02791 0.00000 -0.03064 1.62499 A47 1.84104 0.00013 -0.01486 0.00000 -0.01445 1.82659 A48 1.27814 0.00023 0.00382 0.00000 0.00462 1.28275 A49 1.66751 -0.00007 -0.03544 0.00000 -0.03787 1.62964 A50 1.84627 -0.00008 -0.01740 0.00000 -0.01702 1.82925 A51 1.29292 0.00034 -0.00122 0.00000 -0.00044 1.29248 A52 2.22310 0.00001 -0.01234 0.00000 -0.01114 2.21196 A53 2.28470 -0.00014 0.00712 0.00000 0.00683 2.29153 A54 1.76234 0.00013 -0.00300 0.00000 -0.00337 1.75898 A55 2.27859 0.00038 -0.03036 0.00000 -0.02930 2.24929 A56 2.16525 0.00060 0.03623 0.00000 0.03547 2.20072 A57 1.79943 -0.00098 -0.01419 0.00000 -0.01426 1.78517 A58 1.64083 -0.00016 -0.02722 0.00000 -0.02934 1.61149 A59 1.83796 -0.00005 -0.00873 0.00000 -0.00836 1.82960 A60 1.28035 0.00014 0.00551 0.00000 0.00644 1.28678 A61 1.65581 -0.00038 -0.02902 0.00000 -0.03165 1.62417 A62 1.83930 0.00035 -0.01191 0.00000 -0.01150 1.82780 A63 1.26885 0.00011 0.00922 0.00000 0.01041 1.27926 A64 1.62878 -0.00021 -0.02568 0.00000 -0.02741 1.60136 A65 1.81772 -0.00002 -0.00552 0.00000 -0.00481 1.81290 A66 1.24107 0.00021 0.01191 0.00000 0.01221 1.25329 A67 1.62692 0.00004 -0.01229 0.00000 -0.01394 1.61298 A68 1.80231 0.00064 -0.00050 0.00000 0.00066 1.80297 A69 1.24955 0.00023 0.01046 0.00000 0.01116 1.26071 A70 2.26749 0.00050 -0.01956 0.00000 -0.01845 2.24903 A71 2.15627 0.00046 0.03626 0.00000 0.03566 2.19193 A72 1.81229 -0.00092 -0.02104 0.00000 -0.02146 1.79083 A73 2.25446 0.00012 -0.01444 0.00000 -0.01335 2.24111 A74 2.23679 0.00011 0.01756 0.00000 0.01691 2.25371 A75 1.77627 -0.00025 -0.01107 0.00000 -0.01105 1.76522 A76 2.00733 -0.00055 -0.00562 0.00000 -0.00478 2.00255 A77 2.17918 0.00138 0.06316 0.00000 0.06270 2.24187 A78 1.84229 -0.00050 -0.01725 0.00000 -0.01672 1.82558 A79 2.01376 0.00008 0.01897 0.00000 0.01957 2.03333 A80 2.14347 -0.00016 0.03018 0.00000 0.02987 2.17334 A81 1.85857 0.00028 -0.01400 0.00000 -0.01352 1.84505 A82 2.29793 -0.00003 0.07679 0.00000 0.07969 2.37762 A83 2.33284 0.00042 0.06725 0.00000 0.07004 2.40288 A84 1.56341 0.00026 0.00859 0.00000 0.01082 1.57423 A85 1.56362 0.00001 0.01326 0.00000 0.01469 1.57830 A86 2.35622 -0.00009 0.05802 0.00000 0.06087 2.41709 A87 1.58228 -0.00058 -0.01153 0.00000 -0.00988 1.57240 D1 1.39247 0.00052 0.11396 0.00000 0.11220 1.50467 D2 -2.94818 -0.00039 0.11332 0.00000 0.11461 -2.83357 D3 -0.32487 -0.00101 0.01257 0.00000 0.01279 -0.31208 D4 1.55587 -0.00157 0.03890 0.00000 0.03915 1.59502 D5 2.24456 -0.00194 -0.06968 0.00000 -0.06890 2.17567 D6 -1.96387 -0.00189 -0.06873 0.00000 -0.06789 -2.03176 D7 0.14848 -0.00198 -0.07379 0.00000 -0.07310 0.07538 D8 0.08574 -0.00010 -0.01270 0.00000 -0.01240 0.07334 D9 2.16049 -0.00005 -0.01175 0.00000 -0.01139 2.14909 D10 -2.01035 -0.00014 -0.01681 0.00000 -0.01660 -2.02695 D11 -2.15966 0.00006 0.00805 0.00000 0.00773 -2.15193 D12 -0.08491 0.00010 0.00900 0.00000 0.00874 -0.07617 D13 2.02743 0.00002 0.00394 0.00000 0.00353 2.03096 D14 2.08024 0.00005 0.00698 0.00000 0.00689 2.08713 D15 -2.12820 0.00010 0.00793 0.00000 0.00790 -2.12030 D16 -0.01585 0.00001 0.00287 0.00000 0.00269 -0.01316 D17 -1.50554 -0.00078 -0.04463 0.00000 -0.04544 -1.55098 D18 2.94616 -0.00061 -0.10090 0.00000 -0.10216 2.84400 D19 0.87288 0.00013 0.02977 0.00000 0.02949 0.90237 D20 -0.95860 0.00029 -0.02649 0.00000 -0.02722 -0.98582 D21 2.28355 -0.00042 0.07551 0.00000 0.07614 2.35969 D22 0.45206 -0.00026 0.01925 0.00000 0.01943 0.47149 D23 -0.22154 0.00041 -0.04781 0.00000 -0.04628 -0.26782 D24 -2.05302 0.00057 -0.10408 0.00000 -0.10300 -2.15602 D25 -2.99464 0.00139 0.12241 0.00000 0.12194 -2.87270 D26 1.44956 0.00164 0.07777 0.00000 0.07689 1.52645 D27 0.97267 -0.00024 0.01961 0.00000 0.02018 0.99284 D28 -0.86632 0.00001 -0.02503 0.00000 -0.02487 -0.89119 D29 -0.44752 0.00019 -0.02370 0.00000 -0.02386 -0.47138 D30 -2.28651 0.00044 -0.06834 0.00000 -0.06891 -2.35542 D31 2.04770 -0.00058 0.10395 0.00000 0.10296 2.15066 D32 0.20871 -0.00033 0.05932 0.00000 0.05792 0.26662 D33 -1.67641 -0.00158 -0.10802 0.00000 -0.11075 -1.78715 D34 1.94559 -0.00197 -0.00493 0.00000 -0.00533 1.94026 D35 1.33302 0.00027 -0.04320 0.00000 -0.04404 1.28898 D36 -1.32817 -0.00012 0.05988 0.00000 0.06138 -1.26680 D37 2.65986 0.00000 -0.00569 0.00000 -0.00826 2.65161 D38 -0.00133 -0.00040 0.09740 0.00000 0.09716 0.09583 D39 0.04933 0.00071 -0.09600 0.00000 -0.09592 -0.04659 D40 -2.61186 0.00031 0.00709 0.00000 0.00949 -2.60237 D41 -2.54088 -0.00281 0.00975 0.00000 0.00976 -2.53112 D42 -0.40727 -0.00211 0.01240 0.00000 0.01240 -0.39487 D43 1.67567 -0.00122 0.00858 0.00000 0.00858 1.68425 D44 1.62698 -0.00024 -0.08565 0.00000 -0.08869 1.53829 D45 -1.67554 0.00038 0.07948 0.00000 0.08086 -1.59467 D46 0.73467 -0.00083 -0.22912 0.00000 -0.22287 0.51181 D47 -2.56784 -0.00021 -0.06400 0.00000 -0.05331 -2.62116 D48 2.55064 0.00018 0.05184 0.00000 0.04076 2.59140 D49 -0.75188 0.00080 0.21696 0.00000 0.21031 -0.54156 D50 1.68578 -0.00011 -0.07781 0.00000 -0.07906 1.60672 D51 -1.62951 0.00052 0.09183 0.00000 0.09501 -1.53450 D52 2.57340 0.00033 0.06484 0.00000 0.05445 2.62785 D53 -0.74189 0.00095 0.23447 0.00000 0.22853 -0.51336 D54 0.77053 -0.00064 -0.22257 0.00000 -0.21597 0.55457 D55 -2.54476 -0.00002 -0.05294 0.00000 -0.04189 -2.58665 D56 1.76978 -0.00031 -0.08730 0.00000 -0.08949 1.68029 D57 -1.74779 0.00055 0.09342 0.00000 0.09527 -1.65252 D58 0.88651 -0.00075 -0.23357 0.00000 -0.22747 0.65905 D59 -2.63106 0.00012 -0.05286 0.00000 -0.04271 -2.67377 D60 2.64988 0.00040 0.06664 0.00000 0.05611 2.70599 D61 -0.86769 0.00126 0.24735 0.00000 0.24087 -0.62682 D62 1.71192 -0.00019 -0.09114 0.00000 -0.09114 1.62078 D63 -1.42775 -0.00021 -0.09216 0.00000 -0.09216 -1.51991 D64 -0.40605 -0.00078 -0.09876 0.00000 -0.09876 -0.50480 D65 2.73747 -0.00080 -0.09977 0.00000 -0.09977 2.63770 D66 -2.53686 -0.00114 -0.09208 0.00000 -0.09208 -2.62893 D67 0.60666 -0.00116 -0.09309 0.00000 -0.09309 0.51357 D68 -1.81811 0.00046 0.16624 0.00000 0.16786 -1.65024 D69 -0.52786 0.00062 0.16317 0.00000 0.16475 -0.36311 D70 1.44925 -0.00001 0.03505 0.00000 0.03515 1.48439 D71 2.73949 0.00015 0.03197 0.00000 0.03204 2.77153 D72 1.75037 -0.00049 -0.14804 0.00000 -0.14885 1.60152 D73 0.44154 -0.00082 -0.13762 0.00000 -0.13836 0.30317 D74 -1.51180 -0.00005 -0.02140 0.00000 -0.02152 -1.53333 D75 -2.82064 -0.00039 -0.01098 0.00000 -0.01103 -2.83167 D76 -3.09546 -0.00128 0.00342 0.00000 0.00342 -3.09203 D77 0.04432 -0.00126 0.00438 0.00000 0.00438 0.04870 D78 -1.77371 0.00053 0.14839 0.00000 0.14926 -1.62445 D79 -0.48509 0.00063 0.14716 0.00000 0.14834 -0.33674 D80 1.49869 0.00012 0.01780 0.00000 0.01816 1.51685 D81 2.78731 0.00022 0.01656 0.00000 0.01724 2.80455 D82 1.82057 -0.00062 -0.16928 0.00000 -0.17082 1.64974 D83 0.53993 -0.00064 -0.17148 0.00000 -0.17346 0.36647 D84 -1.45947 -0.00011 -0.03217 0.00000 -0.03207 -1.49154 D85 -2.74011 -0.00013 -0.03437 0.00000 -0.03471 -2.77482 D86 -1.91972 0.00054 0.16370 0.00000 0.16558 -1.75414 D87 -0.67448 0.00071 0.16985 0.00000 0.17155 -0.50293 D88 1.52891 0.00003 0.01807 0.00000 0.01863 1.54754 D89 2.77415 0.00020 0.02422 0.00000 0.02460 2.79875 D90 1.89528 -0.00088 -0.18058 0.00000 -0.18202 1.71326 D91 0.64144 -0.00112 -0.18848 0.00000 -0.19023 0.45121 D92 -1.55539 -0.00028 -0.03430 0.00000 -0.03475 -1.59014 D93 -2.80923 -0.00052 -0.04220 0.00000 -0.04296 -2.85220 D94 -1.81120 -0.00015 0.00805 0.00000 0.00697 -1.80423 D95 1.12370 -0.00018 -0.04609 0.00000 -0.04683 1.07687 D96 0.02862 -0.00017 0.03836 0.00000 0.03737 0.06598 D97 2.96352 -0.00020 -0.01578 0.00000 -0.01643 2.94709 D98 1.82505 0.00020 -0.01332 0.00000 -0.01249 1.81256 D99 -0.96413 0.00033 0.02209 0.00000 0.02259 -0.94154 D100 -0.08133 0.00028 -0.03197 0.00000 -0.03145 -0.11279 D101 -2.87051 0.00041 0.00343 0.00000 0.00363 -2.86689 D102 -1.82486 -0.00034 0.01241 0.00000 0.01157 -1.81329 D103 0.93720 -0.00038 -0.00770 0.00000 -0.00830 0.92890 D104 0.09663 0.00008 0.03131 0.00000 0.03075 0.12738 D105 2.85869 0.00003 0.01121 0.00000 0.01088 2.86957 D106 1.81652 -0.00013 -0.02758 0.00000 -0.02697 1.78956 D107 -1.10050 0.00001 0.02228 0.00000 0.02239 -1.07811 D108 -0.04451 -0.00020 -0.04732 0.00000 -0.04644 -0.09095 D109 -2.96154 -0.00005 0.00255 0.00000 0.00291 -2.95862 D110 -1.99786 -0.00079 0.02919 0.00000 0.02863 -1.96923 D111 0.32835 -0.00067 0.07829 0.00000 0.07727 0.40561 D112 0.71653 -0.00060 -0.09489 0.00000 -0.09433 0.62220 D113 3.04274 -0.00048 -0.04579 0.00000 -0.04569 2.99705 D114 1.95179 0.00031 -0.04600 0.00000 -0.04624 1.90555 D115 -0.36629 -0.00008 -0.08895 0.00000 -0.08888 -0.45517 D116 -0.74473 0.00028 0.08089 0.00000 0.07990 -0.66483 D117 -3.06282 -0.00011 0.03794 0.00000 0.03726 -3.02555 D118 -0.62864 -0.00009 0.04105 0.00000 0.04311 -0.58553 D119 2.21498 0.00000 0.02172 0.00000 0.02327 2.23824 D120 -2.45646 -0.00031 0.04847 0.00000 0.04931 -2.40714 D121 0.38715 -0.00022 0.02914 0.00000 0.02947 0.41663 D122 0.17356 0.00023 0.00173 0.00000 0.00360 0.17717 D123 1.75272 -0.00009 -0.02285 0.00000 -0.02385 1.72888 D124 0.71965 -0.00015 -0.05532 0.00000 -0.05729 0.66236 D125 -2.26327 -0.00010 -0.01571 0.00000 -0.01768 -2.28095 D126 2.54986 -0.00020 -0.06358 0.00000 -0.06460 2.48526 D127 -0.43307 -0.00015 -0.02397 0.00000 -0.02498 -0.45805 D128 -0.13129 0.00040 -0.01401 0.00000 -0.01538 -0.14667 D129 -1.72580 0.00035 0.01940 0.00000 0.02062 -1.70519 D130 -1.33777 -0.00036 0.07038 0.00000 0.07047 -1.26731 D131 1.63692 -0.00039 0.02497 0.00000 0.02568 1.66259 D132 1.25336 -0.00062 -0.06805 0.00000 -0.06794 1.18542 D133 -1.61561 -0.00067 -0.03410 0.00000 -0.03476 -1.65036 D134 -0.69787 0.00033 0.06436 0.00000 0.06631 -0.63156 D135 2.26390 0.00024 0.02878 0.00000 0.03060 2.29450 D136 -2.52677 0.00033 0.06568 0.00000 0.06662 -2.46015 D137 0.43500 0.00024 0.03009 0.00000 0.03091 0.46591 D138 0.17968 -0.00048 -0.01710 0.00000 -0.01571 0.16397 D139 1.74439 -0.00060 -0.04231 0.00000 -0.04307 1.70132 D140 0.60910 -0.00014 -0.03621 0.00000 -0.03811 0.57099 D141 -2.20886 -0.00028 -0.03011 0.00000 -0.03173 -2.24060 D142 2.43497 0.00034 -0.04015 0.00000 -0.04079 2.39419 D143 -0.38299 0.00021 -0.03405 0.00000 -0.03441 -0.41740 D144 -0.17853 -0.00026 0.00142 0.00000 -0.00045 -0.17897 D145 -1.75587 0.00023 0.02660 0.00000 0.02738 -1.72848 D146 -0.25867 0.00011 -0.02258 0.00000 -0.02091 -0.27958 D147 2.18459 0.00026 0.02920 0.00000 0.03085 2.21544 D148 -2.07070 0.00007 -0.02478 0.00000 -0.02454 -2.09524 D149 0.37256 0.00021 0.02699 0.00000 0.02721 0.39977 D150 0.23258 -0.00031 0.00371 0.00000 0.00528 0.23787 D151 1.78028 -0.00048 -0.01916 0.00000 -0.01966 1.76063 D152 0.29895 0.00017 0.03622 0.00000 0.03445 0.33340 D153 -2.17379 -0.00079 -0.03622 0.00000 -0.03824 -2.21203 D154 2.09515 0.00082 0.03937 0.00000 0.03938 2.13453 D155 -0.37759 -0.00013 -0.03307 0.00000 -0.03331 -0.41090 D156 -0.24517 0.00046 0.03282 0.00000 0.03112 -0.21405 D157 -1.79826 0.00058 0.04337 0.00000 0.04367 -1.75458 D158 -1.22659 0.00069 0.05573 0.00000 0.05540 -1.17119 D159 1.61801 0.00085 0.03665 0.00000 0.03690 1.65490 D160 1.32131 -0.00069 -0.07897 0.00000 -0.07876 1.24256 D161 -1.64301 -0.00061 -0.03774 0.00000 -0.03827 -1.68127 D162 -0.78186 0.00035 -0.01008 0.00000 -0.00975 -0.79161 D163 1.60540 0.00034 0.03533 0.00000 0.03549 1.64089 D164 0.76211 0.00041 0.02871 0.00000 0.02874 0.79085 D165 -1.61639 0.00011 -0.02074 0.00000 -0.02097 -1.63736 Item Value Threshold Converged? Maximum Force 0.010853 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.652771 0.001800 NO RMS Displacement 0.103680 0.001200 NO Predicted change in Energy=-1.559935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.653060 0.820682 0.464203 2 16 0 0.979415 -0.304903 -1.964914 3 52 0 0.452961 -0.297752 6.584515 4 6 0 -0.690996 0.466196 -2.480390 5 48 0 3.290501 -0.214042 6.071672 6 6 0 -1.537359 -0.557288 -3.210928 7 48 0 -0.625621 2.254123 5.778155 8 8 0 -2.395096 -1.238211 -2.341435 9 48 0 -0.748145 -2.421033 5.018856 10 8 0 -1.512702 -0.802671 -4.427112 11 52 0 4.468222 0.478186 1.096481 12 52 0 0.052273 3.252201 0.780993 13 1 0 -1.212140 0.842967 -1.598815 14 52 0 0.029307 -1.807257 0.760989 15 1 0 -0.451458 1.290873 -3.158014 16 52 0 5.113843 2.024854 6.070262 17 1 0 -2.900565 -1.928629 -2.835443 18 52 0 5.040166 -2.412352 5.397377 19 48 0 4.684848 -2.031967 2.491348 20 48 0 4.862661 2.433289 3.165187 21 52 0 -3.287254 2.781089 4.794246 22 52 0 0.614777 4.860961 5.738524 23 52 0 0.443625 -5.019124 4.478294 24 52 0 -3.494277 -2.541895 4.082274 25 48 0 1.402438 4.616929 2.917425 26 48 0 -2.440671 2.476720 1.989597 27 48 0 -2.759466 -1.548786 1.415292 28 48 0 1.275653 -4.182099 1.809773 29 48 0 3.437407 4.326281 5.712546 30 48 0 3.289390 -4.503120 4.539904 31 52 0 4.223572 5.251164 2.992492 32 52 0 4.073362 -4.743928 1.659641 33 48 0 -4.267382 0.233721 3.932570 34 52 0 -4.489349 0.685818 0.976437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.760679 0.000000 3 Te 6.336352 8.565626 0.000000 4 C 3.780328 1.910649 9.168683 0.000000 5 Cd 5.932586 8.362780 2.884726 9.457949 0.000000 6 C 5.058079 2.819645 9.998972 1.515763 10.468654 7 Cd 5.956948 8.311430 2.885415 8.450120 4.638319 8 O 5.338371 3.521385 9.416393 2.414181 10.205650 9 Cd 6.084354 7.499034 2.898666 8.036047 4.721217 10 O 6.048329 3.538480 11.197085 2.464742 11.560351 11 Te 2.905550 4.707138 6.844188 6.277873 5.159334 12 Te 2.928337 4.588310 6.814953 4.353262 7.105790 13 H 3.530709 2.500909 8.428564 1.091202 8.956976 14 Te 3.103340 3.254277 6.030882 4.024173 6.432501 15 H 4.215511 2.453036 9.912546 1.093913 10.072444 16 Te 6.697384 9.331952 5.232856 10.451757 2.887427 17 H 6.259542 4.295177 10.131214 3.277719 10.982067 18 Te 6.801559 8.668009 5.188765 10.158320 2.889389 19 Cd 4.630190 6.047417 6.137620 7.736840 4.250621 20 Cd 4.494147 6.992513 6.212555 8.159970 4.234113 21 Te 6.855593 8.568200 5.164642 8.063474 7.339583 22 Te 6.724608 9.282353 5.230125 9.411140 5.746837 23 Te 7.188811 8.001618 5.169876 8.933050 5.807958 24 Te 7.133894 7.847709 5.184407 7.744389 7.443777 25 Cd 4.526876 6.945547 6.205090 7.123725 6.070613 26 Cd 4.672036 5.922210 6.097874 5.204263 7.533250 27 Cd 5.097973 5.191557 6.213344 4.849233 7.750194 28 Cd 5.194306 5.419287 6.209922 6.624187 6.161889 29 Cd 6.558828 9.296934 5.572156 9.953299 4.556872 30 Cd 6.901579 8.079212 5.469085 9.477452 4.554395 31 Te 5.712175 8.122211 7.609901 8.775040 6.341959 32 Te 6.184806 6.512669 7.558450 8.184397 6.371715 33 Cd 6.886633 7.911972 5.440304 7.346470 7.867518 34 Te 6.165205 6.288120 7.539521 5.140562 9.343299 6 7 8 9 10 6 C 0.000000 7 Cd 9.462501 0.000000 8 O 1.398352 9.014165 0.000000 9 Cd 8.475008 4.737999 7.634487 0.000000 10 O 1.240937 10.690107 2.306158 9.614050 0.000000 11 Te 7.462774 7.142777 7.865775 7.141497 8.241489 12 Te 5.742349 5.140752 5.991908 7.126412 6.783472 13 H 2.159952 7.533595 2.506426 7.393413 3.285990 14 Te 4.448932 6.488119 3.978263 4.371565 5.504851 15 H 2.144220 8.989622 3.292537 8.984847 2.668291 16 Te 11.706684 5.751465 11.738330 7.431976 12.731884 17 H 1.969745 9.841994 0.988039 8.158761 2.393189 18 Te 10.991270 7.349974 10.795876 5.800681 11.918546 19 Cd 8.567759 7.574612 8.608800 6.004754 9.369412 20 Cd 9.516231 6.081196 9.822313 7.647332 10.428792 21 Te 8.848147 2.886184 8.238243 5.793064 10.051160 22 Te 10.680909 2.887173 10.561485 7.443314 11.829753 23 Te 9.108042 7.465457 8.298334 2.909055 10.045494 24 Te 7.807624 5.840119 6.646189 2.903969 8.908490 25 Cd 8.542344 4.228434 8.738394 7.653361 9.581876 26 Cd 6.088238 4.206795 5.706192 6.002419 7.265652 27 Cd 4.886566 6.168467 3.787112 4.218045 6.020365 28 Cd 6.801451 7.796657 6.274823 4.182741 7.621955 29 Cd 11.323689 4.561397 11.395098 7.970338 12.394450 30 Cd 9.946984 7.907017 9.503990 4.567950 10.824084 31 Te 10.266882 6.344828 10.694368 9.364119 11.162629 32 Te 8.528223 9.381648 8.374939 6.318788 9.153479 33 Cd 7.688191 4.555286 6.710824 4.540129 8.862655 34 Te 5.271963 6.359596 4.369904 6.323787 6.346210 11 12 13 14 15 11 Te 0.000000 12 Te 5.224491 0.000000 13 H 6.297952 3.614780 0.000000 14 Te 5.003975 5.059550 3.759463 0.000000 15 H 6.554727 4.429032 1.791747 5.018778 0.000000 16 Te 5.248571 7.423089 10.011477 8.290112 10.801499 17 H 8.692054 6.974156 3.473006 4.640389 4.058001 18 Te 5.213447 8.847443 9.931522 6.853535 10.819729 19 Cd 2.879834 7.232461 7.731051 4.971789 8.326956 20 Cd 2.873596 5.430915 7.882135 6.864671 8.338336 21 Te 8.895180 5.242193 6.995258 6.951234 8.573268 22 Te 7.456965 5.242293 8.562619 8.341688 9.645246 23 Te 7.606212 9.068518 8.604472 4.930122 9.946379 24 Te 9.024259 7.553015 6.995729 4.897578 8.739030 25 Cd 5.462973 2.872242 6.440127 6.914179 7.170115 26 Cd 7.247386 2.876954 4.129787 5.095364 5.644564 27 Cd 7.513304 5.599794 4.147233 2.876139 5.857107 28 Cd 5.693816 7.604201 6.561927 2.879792 7.590471 29 Cd 6.097415 6.077253 9.338510 8.587977 10.150065 30 Cd 6.169296 9.206158 9.302058 5.672390 10.335485 31 Te 5.141598 5.127018 8.370141 8.508394 8.681505 32 Te 5.267213 8.993290 8.352692 5.077990 8.950007 33 Cd 9.187706 6.140283 6.348378 5.717172 8.121282 34 Te 8.960782 5.220234 4.170938 5.165278 5.810710 16 17 18 19 20 16 Te 0.000000 17 H 12.616352 0.000000 18 Te 4.488540 11.448516 0.000000 19 Cd 5.426827 9.269512 2.952279 0.000000 20 Cd 2.944380 10.737857 5.338016 4.519313 0.000000 21 Te 8.531034 8.974582 9.832676 9.592874 8.318408 22 Te 5.328710 11.487779 8.520653 8.638407 5.528126 23 Te 8.600171 8.615423 5.363597 5.555091 8.763025 24 Te 9.945201 6.970180 8.636145 8.348003 9.768927 25 Cd 5.516681 9.718830 8.294216 7.427219 4.099124 26 Cd 8.598063 6.549780 9.564460 8.447072 7.397469 27 Cd 9.819809 4.270005 8.799830 7.537185 8.775869 28 Cd 8.450428 6.640554 5.493129 4.087814 7.646381 29 Cd 2.869663 12.343496 6.933782 7.235989 3.479053 30 Cd 6.948746 9.966909 2.858635 3.500069 7.244226 31 Te 4.546903 11.673370 8.073399 7.314911 2.894595 32 Te 8.145709 8.761697 4.510169 2.901790 7.375779 33 Cd 9.786995 7.235326 9.786614 9.346276 9.422561 34 Te 10.952688 4.887740 10.952398 9.687476 9.762396 21 22 23 24 25 21 Te 0.000000 22 Te 4.521435 0.000000 23 Te 8.652318 9.961605 0.000000 24 Te 5.374376 8.627269 4.669108 0.000000 25 Cd 5.374567 2.939143 9.808627 8.751198 0.000000 26 Cd 2.945402 5.392107 8.408357 5.538582 4.495647 27 Cd 5.517581 8.435681 5.628945 2.939219 7.589064 28 Cd 8.843822 9.881740 2.917857 5.532338 8.869378 29 Cd 6.960744 2.872942 9.890536 9.893325 3.469622 30 Cd 9.817160 9.812047 2.892824 7.076296 9.453482 31 Te 8.109259 4.551521 11.044204 11.022005 2.892522 32 Te 10.983182 10.993316 4.603860 8.245438 9.815371 33 Cd 2.862205 6.964790 7.076990 2.885160 7.238086 34 Te 4.517837 8.133965 8.315264 4.588521 7.343992 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.078745 0.000000 28 Cd 7.627796 4.834474 0.000000 29 Cd 7.199515 9.559500 9.607151 0.000000 30 Cd 9.383807 7.421586 3.407610 8.908160 0.000000 31 Te 7.288035 9.873687 9.953668 2.978617 9.920345 32 Te 9.730326 7.546931 2.857510 9.954856 2.994747 33 Cd 3.484689 3.433341 7.398038 8.903995 8.939313 34 Te 2.903602 2.859816 7.591200 9.925581 10.006606 31 32 33 34 31 Te 0.000000 32 Te 10.084687 0.000000 33 Cd 9.907309 9.975530 0.000000 34 Te 10.041008 10.162132 2.998730 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.084338 -0.190434 2.961942 2 16 0 -1.691535 0.522194 4.951862 3 52 0 0.321872 0.102428 -3.363180 4 6 0 -2.900015 -0.943463 5.156815 5 48 0 2.607443 1.394556 -2.168100 6 6 0 -4.287754 -0.435207 5.493554 7 48 0 0.336140 -2.638851 -2.462731 8 8 0 -5.070539 -0.263539 4.347620 9 48 0 -2.103276 1.422864 -2.481493 10 8 0 -4.727271 -0.184887 6.626731 11 52 0 2.486694 1.443624 2.989588 12 52 0 -0.074210 -3.096821 2.641111 13 1 0 -2.916074 -1.540084 4.243301 14 52 0 -2.391454 1.335974 1.879697 15 1 0 -2.518779 -1.540425 5.990446 16 52 0 5.160239 0.299601 -1.379722 17 1 0 -5.951766 0.110626 4.591875 18 52 0 2.894659 4.174045 -1.432900 19 48 0 1.932794 3.725224 1.321973 20 48 0 4.299247 -0.124110 1.403897 21 52 0 -1.954016 -4.354891 -2.087966 22 52 0 2.552650 -4.334785 -1.723369 23 52 0 -2.429645 4.284328 -2.071487 24 52 0 -4.744652 0.234494 -2.271866 25 48 0 2.296958 -3.690651 1.132900 26 48 0 -2.182590 -3.629923 0.757657 27 48 0 -4.440233 -0.236046 0.613430 28 48 0 -2.114329 3.997352 0.815052 29 48 0 4.685260 -2.515911 -1.092920 30 48 0 0.223635 5.189852 -1.358349 31 52 0 4.986875 -2.900987 1.845261 32 52 0 -0.050695 5.830512 1.554177 33 48 0 -4.182676 -2.569745 -1.891633 34 52 0 -5.013890 -3.016874 0.954687 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112757 0.0110759 0.0082318 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3263.6921571003 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12164 LenP2D= 29980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 1 forward-backward iterations SCF Done: E(UB3LYP) = -969.134639924 A.U. after 14 cycles Convg = 0.9921D-08 -V/T = 2.2246 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12164 LenP2D= 29980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.001046778 0.000021126 -0.001010737 2 16 0.000854090 -0.000387648 0.000015289 3 52 0.000269819 0.000117666 0.000116572 4 6 -0.002829411 -0.000870802 -0.000846901 5 48 0.000532664 -0.000090567 -0.000014803 6 6 0.000771891 -0.000038981 -0.003085342 7 48 -0.000054274 0.000257937 0.000220737 8 8 0.001273896 -0.001019638 -0.002035954 9 48 -0.000356386 -0.000577203 -0.000017246 10 8 -0.000211376 0.001299700 0.005783201 11 52 0.000738479 -0.000070685 -0.000649849 12 52 -0.000447544 0.000402002 -0.000172700 13 1 0.000035987 -0.000545072 -0.000465562 14 52 -0.000357041 -0.000279928 0.000892292 15 1 0.000014164 -0.001187920 0.000106130 16 52 -0.000257288 0.000013442 0.000452486 17 1 0.000887013 0.002517254 0.000687822 18 52 -0.000313583 -0.000122511 0.000382011 19 48 -0.000074893 0.000673508 0.000052475 20 48 -0.000250281 -0.000047058 -0.000060885 21 52 0.000003160 -0.000133005 0.000234653 22 52 -0.000170451 -0.000205895 0.000531146 23 52 -0.000007427 0.000035345 0.000858768 24 52 0.000066981 0.000219790 0.000569979 25 48 0.000290672 -0.000140730 -0.000285368 26 48 0.000322129 0.000295227 -0.000032685 27 48 0.000272985 0.000550353 -0.000984168 28 48 0.000270703 0.000429639 -0.000593962 29 48 0.000111410 0.000063517 -0.000035867 30 48 -0.000284460 -0.000056209 0.000494538 31 52 -0.000084300 -0.000123661 -0.000154311 32 52 0.000210944 -0.000539811 -0.000858814 33 48 -0.000180728 -0.000369364 0.000124174 34 52 -0.000000764 -0.000089817 -0.000217119 ------------------------------------------------------------------- Cartesian Forces: Max 0.005783201 RMS 0.000908014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005928687 RMS 0.000531050 Search for a local minimum. Step number 49 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 47 49 ITU= 0 -1 1 0 0 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00241 0.00292 0.00461 0.00717 Eigenvalues --- 0.00981 0.01065 0.01209 0.01410 0.01448 Eigenvalues --- 0.01565 0.01626 0.01723 0.01809 0.01922 Eigenvalues --- 0.01998 0.02290 0.02621 0.02731 0.02881 Eigenvalues --- 0.03733 0.04015 0.04102 0.04251 0.04403 Eigenvalues --- 0.04933 0.05047 0.05700 0.05822 0.05925 Eigenvalues --- 0.06133 0.06213 0.06350 0.06433 0.06494 Eigenvalues --- 0.06530 0.06646 0.06817 0.06851 0.06950 Eigenvalues --- 0.07035 0.07109 0.07192 0.07272 0.07314 Eigenvalues --- 0.07473 0.07533 0.07573 0.07636 0.07689 Eigenvalues --- 0.07719 0.07807 0.07923 0.07969 0.08111 Eigenvalues --- 0.08355 0.08365 0.08409 0.08679 0.08734 Eigenvalues --- 0.08909 0.09190 0.09282 0.09629 0.10003 Eigenvalues --- 0.10083 0.10605 0.10824 0.11193 0.11676 Eigenvalues --- 0.11758 0.12282 0.12453 0.13278 0.13516 Eigenvalues --- 0.14231 0.14438 0.15047 0.15204 0.15738 Eigenvalues --- 0.16522 0.16902 0.17392 0.17967 0.19606 Eigenvalues --- 0.20643 0.23084 0.23745 0.26746 0.29657 Eigenvalues --- 0.33437 0.37341 0.38491 0.44864 0.56407 Eigenvalues --- 0.90817 RFO step: Lambda=-6.38304255D-04 EMin= 1.27043061D-03 Quartic linear search produced a step of -0.02135. Iteration 1 RMS(Cart)= 0.06804080 RMS(Int)= 0.00338747 Iteration 2 RMS(Cart)= 0.00541335 RMS(Int)= 0.00003961 Iteration 3 RMS(Cart)= 0.00002846 RMS(Int)= 0.00003818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.21693 -0.00023 0.00038 -0.03415 -0.03377 5.18316 R2 11.97397 0.00040 -0.01210 0.10676 0.09462 12.06858 R3 5.49069 0.00050 0.00007 0.01149 0.01161 5.50230 R4 5.53376 0.00053 -0.00005 0.00986 0.00985 5.54360 R5 5.86446 0.00016 -0.00074 0.02878 0.02809 5.89256 R6 3.61060 0.00007 -0.00014 0.00722 0.00708 3.61769 R7 5.45134 0.00013 -0.00029 0.00350 0.00316 5.45450 R8 5.45264 0.00000 -0.00033 0.00079 0.00041 5.45305 R9 5.47769 0.00020 -0.00039 0.00453 0.00408 5.48177 R10 2.86438 -0.00403 -0.00001 -0.01129 -0.01130 2.85308 R11 2.06207 -0.00058 -0.00002 -0.00062 -0.00065 2.06143 R12 2.06720 -0.00096 -0.00005 -0.00308 -0.00313 2.06407 R13 5.45645 -0.00018 -0.00015 -0.00277 -0.00295 5.45350 R14 5.46015 -0.00017 -0.00013 -0.00319 -0.00335 5.45680 R15 2.64250 -0.00289 0.00000 -0.00729 -0.00728 2.63522 R16 2.34503 -0.00593 -0.00006 -0.00390 -0.00396 2.34107 R17 5.45410 0.00000 -0.00018 0.00292 0.00272 5.45682 R18 5.45597 -0.00020 -0.00015 -0.00204 -0.00220 5.45376 R19 1.86712 -0.00256 -0.00004 -0.00354 -0.00359 1.86353 R20 5.49732 -0.00020 -0.00015 -0.00084 -0.00102 5.49630 R21 5.48771 -0.00011 -0.00028 0.00279 0.00249 5.49020 R22 5.44210 0.00006 -0.00022 0.00212 0.00192 5.44402 R23 5.43031 0.00013 -0.00014 0.00214 0.00203 5.43234 R24 5.42775 0.00004 -0.00004 0.00076 0.00074 5.42849 R25 5.43665 -0.00016 0.00001 -0.00346 -0.00344 5.43321 R26 5.43512 -0.00020 -0.00002 -0.00841 -0.00841 5.42670 R27 5.44202 -0.00006 0.00004 -0.00412 -0.00406 5.43796 R28 5.56407 0.00039 -0.00001 0.00431 0.00432 5.56839 R29 5.42288 -0.00010 -0.00004 0.00014 0.00009 5.42297 R30 5.57900 0.00069 -0.00005 0.00723 0.00720 5.58620 R31 5.40204 -0.00018 0.00001 -0.00166 -0.00165 5.40039 R32 5.48359 0.00054 -0.00027 0.00872 0.00844 5.49203 R33 5.46999 -0.00008 -0.00022 0.00001 -0.00020 5.46979 R34 5.56600 0.00034 0.00005 0.00230 0.00236 5.56837 R35 5.40878 0.00002 -0.00002 -0.00121 -0.00122 5.40757 R36 5.55417 0.00051 -0.00011 0.00885 0.00877 5.56294 R37 5.42907 -0.00004 -0.00007 0.00031 0.00023 5.42931 R38 5.51395 0.00099 -0.00025 0.01124 0.01099 5.52494 R39 5.46665 -0.00036 0.00003 -0.00375 -0.00371 5.46293 R40 5.55432 0.00080 0.00014 0.00785 0.00800 5.56231 R41 5.45216 -0.00033 -0.00004 -0.00545 -0.00548 5.44668 R42 5.46607 -0.00015 -0.00009 -0.00281 -0.00288 5.46319 R43 5.48701 0.00011 -0.00006 0.00527 0.00520 5.49221 R44 5.40427 -0.00005 -0.00008 -0.00259 -0.00266 5.40161 R45 5.39991 0.00019 -0.00004 -0.00270 -0.00273 5.39719 A1 2.39163 0.00040 0.00095 -0.01015 -0.00917 2.38246 A2 1.96042 -0.00038 -0.00091 0.00685 0.00588 1.96630 A3 1.87585 0.00019 0.00012 0.00902 0.00917 1.88502 A4 1.17148 0.00048 0.00008 0.00260 0.00268 1.17416 A5 1.52329 0.00000 0.00020 -0.00636 -0.00617 1.51712 A6 1.50929 -0.00004 0.00025 -0.00593 -0.00569 1.50361 A7 1.22288 -0.00011 0.00082 -0.01288 -0.01203 1.21084 A8 2.21929 -0.00003 -0.00020 -0.00175 -0.00205 2.21723 A9 1.96744 -0.00001 0.00045 -0.00550 -0.00512 1.96231 A10 1.98971 -0.00003 0.00029 -0.00466 -0.00444 1.98527 A11 1.86103 -0.00098 0.00005 -0.01485 -0.01480 1.84622 A12 1.19916 0.00009 0.00146 0.00024 0.00170 1.20086 A13 1.20762 0.00010 0.00149 -0.00204 -0.00055 1.20707 A14 1.25146 0.00005 0.00131 -0.00205 -0.00073 1.25073 A15 1.86747 0.00013 0.00144 -0.00050 0.00105 1.86852 A16 1.91009 0.00009 0.00135 -0.00074 0.00071 1.91080 A17 1.91983 0.00002 0.00127 -0.00275 -0.00137 1.91846 A18 1.92377 0.00054 0.00004 -0.00041 -0.00037 1.92340 A19 1.91657 -0.00007 0.00006 -0.00471 -0.00465 1.91192 A20 1.85452 -0.00012 -0.00003 0.00415 0.00412 1.85864 A21 1.93461 -0.00006 -0.00003 -0.00011 -0.00015 1.93446 A22 1.91002 -0.00080 0.00001 -0.00276 -0.00275 1.90727 A23 1.92275 0.00051 -0.00005 0.00402 0.00398 1.92672 A24 2.27017 -0.00014 -0.00038 -0.00136 -0.00177 2.26839 A25 2.23325 -0.00009 -0.00024 -0.00163 -0.00190 2.23135 A26 1.77975 0.00023 0.00056 0.00291 0.00348 1.78323 A27 1.95155 -0.00028 0.00006 0.00042 0.00048 1.95203 A28 2.20778 0.00011 -0.00002 -0.00174 -0.00176 2.20601 A29 2.12386 0.00017 -0.00004 0.00133 0.00128 2.12514 A30 2.21613 0.00006 -0.00021 0.00104 0.00081 2.21695 A31 2.26760 -0.00011 -0.00039 0.00101 0.00060 2.26821 A32 1.79945 0.00005 0.00055 -0.00205 -0.00147 1.79798 A33 1.92109 -0.00092 0.00003 0.00028 0.00031 1.92141 A34 2.19545 -0.00012 -0.00015 0.00031 0.00016 2.19561 A35 2.20997 -0.00012 -0.00009 0.00069 0.00061 2.21058 A36 1.86534 0.00025 0.00043 -0.00031 0.00016 1.86551 A37 1.85566 -0.00003 -0.00001 -0.00312 -0.00311 1.85255 A38 1.78181 -0.00008 0.00013 -0.00085 -0.00065 1.78116 A39 1.80700 -0.00020 0.00053 -0.01138 -0.01091 1.79609 A40 1.79059 -0.00005 0.00004 -0.00105 -0.00096 1.78964 A41 1.87058 0.00007 0.00005 0.00039 0.00045 1.87103 A42 1.79561 -0.00015 0.00042 -0.00863 -0.00825 1.78736 A43 2.04091 -0.00016 -0.00059 0.00325 0.00259 2.04350 A44 2.10216 -0.00003 -0.00063 0.00425 0.00359 2.10575 A45 1.99424 0.00033 0.00046 0.00274 0.00319 1.99743 A46 1.62499 -0.00012 -0.00026 0.00146 0.00118 1.62617 A47 1.82659 0.00013 -0.00018 0.00539 0.00523 1.83182 A48 1.28275 0.00010 0.00003 -0.00248 -0.00245 1.28031 A49 1.62964 -0.00004 -0.00035 0.00370 0.00333 1.63296 A50 1.82925 0.00000 -0.00020 0.00594 0.00574 1.83499 A51 1.29248 0.00023 -0.00003 0.00255 0.00255 1.29503 A52 2.21196 0.00015 -0.00016 0.00782 0.00764 2.21959 A53 2.29153 -0.00036 0.00009 -0.00324 -0.00325 2.28828 A54 1.75898 0.00022 -0.00003 -0.00098 -0.00103 1.75795 A55 2.24929 0.00025 -0.00036 0.01224 0.01187 2.26117 A56 2.20072 -0.00013 0.00042 -0.00769 -0.00736 2.19336 A57 1.78517 -0.00008 -0.00016 -0.00009 -0.00026 1.78492 A58 1.61149 -0.00002 -0.00026 0.00392 0.00362 1.61511 A59 1.82960 0.00007 -0.00011 0.00403 0.00393 1.83354 A60 1.28678 0.00011 0.00004 -0.00076 -0.00073 1.28606 A61 1.62417 -0.00005 -0.00027 0.00341 0.00311 1.62728 A62 1.82780 0.00012 -0.00014 0.00337 0.00323 1.83103 A63 1.27926 0.00002 0.00008 -0.00374 -0.00367 1.27559 A64 1.60136 -0.00008 -0.00025 0.00242 0.00213 1.60349 A65 1.81290 0.00004 -0.00008 0.00209 0.00202 1.81492 A66 1.25329 0.00008 0.00013 -0.00234 -0.00224 1.25104 A67 1.61298 0.00006 -0.00010 0.00544 0.00531 1.61829 A68 1.80297 0.00027 -0.00003 0.00355 0.00353 1.80649 A69 1.26071 0.00005 0.00010 -0.00365 -0.00358 1.25712 A70 2.24903 0.00009 -0.00024 0.00576 0.00551 2.25454 A71 2.19193 -0.00008 0.00042 -0.00386 -0.00350 2.18843 A72 1.79083 0.00001 -0.00023 0.00169 0.00147 1.79230 A73 2.24111 0.00017 -0.00019 0.00867 0.00851 2.24961 A74 2.25371 -0.00028 0.00021 -0.00809 -0.00792 2.24579 A75 1.76522 0.00009 -0.00012 0.00109 0.00096 1.76618 A76 2.00255 -0.00021 -0.00008 -0.00333 -0.00339 1.99916 A77 2.24187 0.00018 0.00072 -0.00500 -0.00431 2.23757 A78 1.82558 0.00008 -0.00021 0.00455 0.00435 1.82993 A79 2.03333 -0.00011 0.00020 -0.00175 -0.00153 2.03181 A80 2.17334 -0.00009 0.00035 -0.00295 -0.00264 2.17070 A81 1.84505 0.00033 -0.00017 0.00549 0.00535 1.85041 A82 2.37762 -0.00011 0.00080 -0.00684 -0.00601 2.37161 A83 2.40288 0.00012 0.00070 -0.00467 -0.00395 2.39893 A84 1.57423 0.00009 0.00005 -0.00329 -0.00324 1.57099 A85 1.57830 -0.00010 0.00012 -0.00462 -0.00451 1.57380 A86 2.41709 -0.00018 0.00059 -0.00616 -0.00556 2.41153 A87 1.57240 -0.00003 -0.00016 0.00211 0.00193 1.57433 D1 1.50467 0.00025 0.00132 -0.00493 -0.00366 1.50102 D2 -2.83357 0.00010 0.00125 -0.01550 -0.01428 -2.84785 D3 -0.31208 -0.00015 0.00014 -0.00021 -0.00002 -0.31210 D4 1.59502 -0.00016 0.00043 -0.00790 -0.00746 1.58756 D5 2.17567 -0.00038 -0.00080 -0.00290 -0.00368 2.17199 D6 -2.03176 -0.00034 -0.00079 -0.00234 -0.00310 -2.03487 D7 0.07538 -0.00040 -0.00084 -0.00317 -0.00399 0.07139 D8 0.07334 -0.00002 -0.00015 -0.00012 -0.00029 0.07305 D9 2.14909 0.00003 -0.00014 0.00044 0.00028 2.14938 D10 -2.02695 -0.00004 -0.00019 -0.00038 -0.00060 -2.02756 D11 -2.15193 0.00001 0.00010 0.00028 0.00040 -2.15153 D12 -0.07617 0.00005 0.00011 0.00084 0.00097 -0.07520 D13 2.03096 -0.00001 0.00005 0.00002 0.00008 2.03105 D14 2.08713 0.00000 0.00008 -0.00050 -0.00042 2.08671 D15 -2.12030 0.00004 0.00009 0.00006 0.00015 -2.12015 D16 -0.01316 -0.00002 0.00004 -0.00077 -0.00074 -0.01390 D17 -1.55098 -0.00038 -0.00048 0.00751 0.00702 -1.54396 D18 2.84400 -0.00012 -0.00111 0.02124 0.02013 2.86413 D19 0.90237 -0.00008 0.00034 -0.00511 -0.00477 0.89760 D20 -0.98582 0.00018 -0.00028 0.00862 0.00834 -0.97749 D21 2.35969 -0.00013 0.00083 -0.01724 -0.01639 2.34330 D22 0.47149 0.00014 0.00021 -0.00351 -0.00328 0.46821 D23 -0.26782 0.00004 -0.00057 0.01092 0.01029 -0.25754 D24 -2.15602 0.00030 -0.00119 0.02465 0.02340 -2.13262 D25 -2.87270 0.00035 0.00138 -0.01676 -0.01539 -2.88809 D26 1.52645 0.00051 0.00089 -0.00698 -0.00610 1.52035 D27 0.99284 -0.00011 0.00021 -0.00575 -0.00555 0.98730 D28 -0.89119 0.00005 -0.00028 0.00402 0.00374 -0.88745 D29 -0.47138 -0.00009 -0.00026 0.00658 0.00630 -0.46508 D30 -2.35542 0.00008 -0.00076 0.01635 0.01559 -2.33983 D31 2.15066 -0.00025 0.00119 -0.02207 -0.02083 2.12983 D32 0.26662 -0.00008 0.00070 -0.01230 -0.01154 0.25509 D33 -1.78715 -0.00008 -0.00115 0.00998 0.00879 -1.77836 D34 1.94026 -0.00045 -0.00005 -0.00950 -0.00960 1.93066 D35 1.28898 0.00024 -0.00047 0.01110 0.01065 1.29963 D36 -1.26680 -0.00013 0.00064 -0.00838 -0.00774 -1.27454 D37 2.65161 0.00019 -0.00001 -0.00036 -0.00032 2.65129 D38 0.09583 -0.00018 0.00110 -0.01984 -0.01871 0.07712 D39 -0.04659 0.00033 -0.00108 0.02297 0.02186 -0.02473 D40 -2.60237 -0.00004 0.00003 0.00349 0.00347 -2.59890 D41 -2.53112 -0.00082 0.00011 -0.14991 -0.14980 -2.68092 D42 -0.39487 -0.00058 0.00014 -0.15345 -0.15331 -0.54818 D43 1.68425 -0.00009 0.00010 -0.14880 -0.14871 1.53555 D44 1.53829 0.00000 -0.00090 -0.00678 -0.00770 1.53059 D45 -1.59467 0.00000 0.00086 0.00905 0.00992 -1.58475 D46 0.51181 -0.00009 -0.00271 -0.00473 -0.00736 0.50445 D47 -2.62116 -0.00009 -0.00095 0.01110 0.01027 -2.61089 D48 2.59140 0.00005 0.00082 -0.00870 -0.00801 2.58340 D49 -0.54156 0.00006 0.00258 0.00713 0.00962 -0.53194 D50 1.60672 -0.00005 -0.00085 -0.00681 -0.00767 1.59905 D51 -1.53450 0.00000 0.00096 0.00438 0.00538 -1.52911 D52 2.62785 0.00004 0.00095 -0.00741 -0.00659 2.62126 D53 -0.51336 0.00009 0.00276 0.00378 0.00647 -0.50689 D54 0.55457 -0.00015 -0.00264 -0.00473 -0.00730 0.54727 D55 -2.58665 -0.00010 -0.00083 0.00646 0.00576 -2.58089 D56 1.68029 0.00007 -0.00093 -0.00044 -0.00140 1.67890 D57 -1.65252 0.00014 0.00101 0.00487 0.00590 -1.64662 D58 0.65905 -0.00002 -0.00275 0.00009 -0.00259 0.65646 D59 -2.67377 0.00005 -0.00081 0.00540 0.00471 -2.66906 D60 2.70599 0.00020 0.00097 -0.00255 -0.00170 2.70429 D61 -0.62682 0.00027 0.00292 0.00275 0.00560 -0.62123 D62 1.62078 0.00013 -0.00102 -0.05232 -0.05335 1.56743 D63 -1.51991 -0.00013 -0.00104 -0.05551 -0.05655 -1.57645 D64 -0.50480 -0.00011 -0.00111 -0.04603 -0.04714 -0.55194 D65 2.63770 -0.00036 -0.00112 -0.04922 -0.05034 2.58736 D66 -2.62893 -0.00018 -0.00103 -0.04915 -0.05019 -2.67912 D67 0.51357 -0.00043 -0.00105 -0.05234 -0.05338 0.46018 D68 -1.65024 -0.00004 0.00183 0.00232 0.00416 -1.64609 D69 -0.36311 0.00003 0.00180 0.00002 0.00183 -0.36129 D70 1.48439 -0.00005 0.00039 -0.01045 -0.01010 1.47430 D71 2.77153 0.00003 0.00036 -0.01275 -0.01243 2.75910 D72 1.60152 0.00008 -0.00165 -0.00446 -0.00609 1.59542 D73 0.30317 -0.00015 -0.00153 -0.00798 -0.00953 0.29364 D74 -1.53333 0.00008 -0.00024 0.00793 0.00774 -1.52559 D75 -2.83167 -0.00015 -0.00012 0.00441 0.00430 -2.82737 D76 -3.09203 -0.00091 0.00004 -0.02706 -0.02702 -3.11906 D77 0.04870 -0.00067 0.00005 -0.02405 -0.02400 0.02471 D78 -1.62445 -0.00004 0.00165 -0.00057 0.00109 -1.62336 D79 -0.33674 0.00006 0.00163 -0.00046 0.00117 -0.33558 D80 1.51685 -0.00008 0.00019 -0.00938 -0.00918 1.50766 D81 2.80455 0.00002 0.00017 -0.00927 -0.00911 2.79545 D82 1.64974 -0.00003 -0.00187 -0.00239 -0.00427 1.64547 D83 0.36647 -0.00004 -0.00188 0.00068 -0.00122 0.36525 D84 -1.49154 0.00001 -0.00036 0.00679 0.00642 -1.48512 D85 -2.77482 0.00000 -0.00038 0.00985 0.00948 -2.76534 D86 -1.75414 0.00001 0.00180 -0.00119 0.00066 -1.75348 D87 -0.50293 0.00007 0.00187 -0.00310 -0.00122 -0.50415 D88 1.54754 -0.00003 0.00019 -0.00571 -0.00549 1.54205 D89 2.79875 0.00004 0.00026 -0.00762 -0.00737 2.79137 D90 1.71326 -0.00011 -0.00200 0.00136 -0.00068 1.71259 D91 0.45121 -0.00017 -0.00208 0.00394 0.00186 0.45306 D92 -1.59014 -0.00008 -0.00038 0.00588 0.00549 -1.58465 D93 -2.85220 -0.00014 -0.00046 0.00847 0.00802 -2.84418 D94 -1.80423 0.00014 0.00011 -0.01090 -0.01090 -1.81513 D95 1.07687 0.00023 -0.00050 0.01140 0.01081 1.08768 D96 0.06598 -0.00004 0.00045 -0.01723 -0.01675 0.04924 D97 2.94709 0.00005 -0.00016 0.00507 0.00496 2.95204 D98 1.81256 -0.00002 -0.00017 0.00881 0.00873 1.82129 D99 -0.94154 -0.00015 0.00024 -0.00845 -0.00814 -0.94968 D100 -0.11279 0.00011 -0.00037 0.01607 0.01570 -0.09709 D101 -2.86689 -0.00002 0.00003 -0.00119 -0.00117 -2.86806 D102 -1.81329 -0.00004 0.00016 -0.01044 -0.01032 -1.82361 D103 0.92890 0.00004 -0.00007 0.00331 0.00321 0.93210 D104 0.12738 -0.00003 0.00036 -0.01320 -0.01283 0.11455 D105 2.86957 0.00005 0.00013 0.00055 0.00069 2.87026 D106 1.78956 -0.00015 -0.00032 0.00568 0.00542 1.79498 D107 -1.07811 -0.00009 0.00025 -0.00421 -0.00389 -1.08200 D108 -0.09095 -0.00006 -0.00055 0.01014 0.00959 -0.08136 D109 -2.95862 0.00001 0.00002 0.00024 0.00028 -2.95835 D110 -1.96923 -0.00025 0.00034 -0.01259 -0.01228 -1.98151 D111 0.40561 -0.00018 0.00090 -0.01650 -0.01561 0.39000 D112 0.62220 -0.00001 -0.00108 0.00619 0.00514 0.62734 D113 2.99705 0.00006 -0.00052 0.00228 0.00181 2.99885 D114 1.90555 0.00018 -0.00051 0.01448 0.01399 1.91954 D115 -0.45517 -0.00015 -0.00100 0.01103 0.01003 -0.44514 D116 -0.66483 -0.00003 0.00093 -0.00465 -0.00375 -0.66858 D117 -3.02555 -0.00036 0.00044 -0.00811 -0.00771 -3.03326 D118 -0.58553 0.00002 0.00042 -0.00672 -0.00634 -0.59187 D119 2.23824 0.00009 0.00021 0.00535 0.00561 2.24386 D120 -2.40714 -0.00015 0.00053 -0.01197 -0.01150 -2.41865 D121 0.41663 -0.00007 0.00032 0.00011 0.00045 0.41708 D122 0.17717 0.00010 -0.00002 0.00559 0.00559 0.18275 D123 1.72888 -0.00003 -0.00024 0.00487 0.00461 1.73349 D124 0.66236 -0.00014 -0.00058 0.00916 0.00860 0.67096 D125 -2.28095 -0.00014 -0.00013 -0.00712 -0.00729 -2.28824 D126 2.48526 -0.00013 -0.00069 0.01426 0.01361 2.49888 D127 -0.45805 -0.00013 -0.00025 -0.00201 -0.00228 -0.46033 D128 -0.14667 0.00018 -0.00013 0.00534 0.00520 -0.14146 D129 -1.70519 0.00016 0.00019 0.00240 0.00259 -1.70260 D130 -1.26731 -0.00050 0.00079 -0.02149 -0.02064 -1.28795 D131 1.66259 -0.00041 0.00027 -0.00221 -0.00196 1.66063 D132 1.18542 0.00022 -0.00077 0.01592 0.01507 1.20049 D133 -1.65036 0.00006 -0.00037 -0.00055 -0.00091 -1.65128 D134 -0.63156 0.00013 0.00068 -0.00479 -0.00409 -0.63565 D135 2.29450 0.00003 0.00028 0.00143 0.00177 2.29627 D136 -2.46015 0.00006 0.00072 -0.00787 -0.00716 -2.46731 D137 0.46591 -0.00005 0.00032 -0.00165 -0.00130 0.46461 D138 0.16397 -0.00004 -0.00022 0.00770 0.00749 0.17147 D139 1.70132 -0.00005 -0.00046 0.01050 0.01002 1.71134 D140 0.57099 0.00005 -0.00037 0.01023 0.00987 0.58086 D141 -2.24060 0.00001 -0.00030 0.00014 -0.00018 -2.24077 D142 2.39419 0.00019 -0.00044 0.01282 0.01240 2.40658 D143 -0.41740 0.00014 -0.00037 0.00274 0.00235 -0.41505 D144 -0.17897 -0.00009 0.00006 -0.00544 -0.00540 -0.18437 D145 -1.72848 -0.00001 0.00028 -0.00708 -0.00677 -1.73526 D146 -0.27958 0.00005 -0.00029 -0.00022 -0.00048 -0.28006 D147 2.21544 0.00018 0.00029 -0.00029 0.00003 2.21547 D148 -2.09524 -0.00001 -0.00028 -0.00174 -0.00202 -2.09726 D149 0.39977 0.00012 0.00030 -0.00181 -0.00151 0.39827 D150 0.23787 -0.00012 0.00001 -0.00092 -0.00089 0.23698 D151 1.76063 -0.00020 -0.00020 0.00038 0.00014 1.76077 D152 0.33340 -0.00004 0.00044 -0.00343 -0.00302 0.33037 D153 -2.21203 -0.00017 -0.00036 0.00282 0.00244 -2.20959 D154 2.13453 0.00023 0.00044 -0.00132 -0.00091 2.13362 D155 -0.41090 0.00010 -0.00037 0.00493 0.00455 -0.40635 D156 -0.21405 0.00005 0.00040 -0.00916 -0.00877 -0.22282 D157 -1.75458 0.00006 0.00048 -0.01297 -0.01246 -1.76704 D158 -1.17119 -0.00017 0.00063 -0.01408 -0.01342 -1.18462 D159 1.65490 -0.00008 0.00041 -0.00206 -0.00166 1.65325 D160 1.24256 0.00014 -0.00089 0.01522 0.01429 1.25685 D161 -1.68127 0.00017 -0.00041 0.00595 0.00555 -1.67573 D162 -0.79161 -0.00017 -0.00012 -0.00218 -0.00229 -0.79390 D163 1.64089 -0.00021 0.00039 -0.00800 -0.00759 1.63330 D164 0.79085 0.00048 0.00032 0.00387 0.00416 0.79502 D165 -1.63736 0.00032 -0.00023 0.00295 0.00267 -1.63469 Item Value Threshold Converged? Maximum Force 0.005929 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.616059 0.001800 NO RMS Displacement 0.069379 0.001200 NO Predicted change in Energy=-3.548428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.639923 0.814750 0.442735 2 16 0 0.943931 -0.336040 -1.947722 3 52 0 0.473447 -0.280510 6.625462 4 6 0 -0.740228 0.437660 -2.427217 5 48 0 3.309872 -0.203852 6.096200 6 6 0 -1.517378 -0.510208 -3.308708 7 48 0 -0.608544 2.268032 5.812385 8 8 0 -2.323518 -1.369429 -2.562719 9 48 0 -0.742566 -2.410140 5.076017 10 8 0 -1.482164 -0.559193 -4.546078 11 52 0 4.460996 0.468810 1.075057 12 52 0 0.040219 3.251060 0.775960 13 1 0 -1.302650 0.676437 -1.523535 14 52 0 0.008229 -1.817926 0.803024 15 1 0 -0.515044 1.348090 -2.987071 16 52 0 5.128725 2.036364 6.058242 17 1 0 -2.802601 -1.989490 -3.161448 18 52 0 5.042773 -2.406863 5.401845 19 48 0 4.663151 -2.029871 2.494575 20 48 0 4.854820 2.419568 3.149468 21 52 0 -3.271730 2.791523 4.826600 22 52 0 0.635427 4.871117 5.738103 23 52 0 0.442267 -5.010802 4.535472 24 52 0 -3.492560 -2.525937 4.146061 25 48 0 1.405464 4.606649 2.909155 26 48 0 -2.435147 2.479618 2.018467 27 48 0 -2.773891 -1.551871 1.463040 28 48 0 1.259552 -4.187549 1.851790 29 48 0 3.458525 4.340138 5.686364 30 48 0 3.287916 -4.502585 4.568039 31 52 0 4.226185 5.238400 2.956958 32 52 0 4.053931 -4.749780 1.671609 33 48 0 -4.261181 0.246427 3.971029 34 52 0 -4.491150 0.688404 1.012840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.742810 0.000000 3 Te 6.386420 8.586263 0.000000 4 C 3.747525 1.914398 9.161865 0.000000 5 Cd 5.982303 8.385692 2.886399 9.458514 0.000000 6 C 5.079113 2.817918 10.134292 1.509783 10.575845 7 Cd 6.000064 8.331304 2.885631 8.441484 4.641633 8 O 5.432519 3.481715 9.665993 2.406395 10.395698 9 Cd 6.127272 7.515255 2.900826 8.025490 4.725541 10 O 6.043460 3.561908 11.344839 2.456371 11.676813 11 Te 2.911693 4.706880 6.875246 6.270536 5.195136 12 Te 2.933547 4.593738 6.846630 4.334128 7.136666 13 H 3.541763 2.500434 8.395023 1.090860 8.950455 14 Te 3.118207 3.261614 6.039939 4.010275 6.443897 15 H 4.085573 2.458689 9.799502 1.092258 9.977191 16 Te 6.722946 9.340035 5.230799 10.440473 2.885868 17 H 6.371021 4.271244 10.461200 3.268567 11.236319 18 Te 6.822825 8.666311 5.186265 10.140445 2.887616 19 Cd 4.630531 6.036195 6.138249 7.714223 4.258804 20 Cd 4.498600 6.990691 6.210425 8.144441 4.237030 21 Te 6.873880 8.569999 5.167170 8.035361 7.341774 22 Te 6.745669 9.288787 5.230001 9.392573 5.747714 23 Te 7.219552 8.008550 5.171527 8.919814 5.810835 24 Te 7.156619 7.849350 5.188312 7.717916 7.447698 25 Cd 4.529536 6.944958 6.209985 7.103613 6.076591 26 Cd 4.675565 5.922563 6.107588 5.177495 7.538844 27 Cd 5.111131 5.189772 6.229941 4.819555 7.765018 28 Cd 5.210864 5.419411 6.218589 6.610716 6.171602 29 Cd 6.575053 9.298876 5.580590 9.934237 4.564857 30 Cd 6.928785 8.081429 5.475412 9.463909 4.562331 31 Te 5.707780 8.118094 7.615729 8.757951 6.349219 32 Te 6.188825 6.500211 7.571980 8.166631 6.387181 33 Cd 6.898904 7.903422 5.453474 7.305562 7.876544 34 Te 6.158818 6.273319 7.555630 5.095713 9.353749 6 7 8 9 10 6 C 0.000000 7 Cd 9.578045 0.000000 8 O 1.394497 9.290567 0.000000 9 Cd 8.632131 4.737668 7.869738 0.000000 10 O 1.238840 10.772844 2.301754 9.826379 0.000000 11 Te 7.477756 7.167965 7.914681 7.167502 8.244701 12 Te 5.766955 5.172312 6.171139 7.152092 6.720102 13 H 2.154316 7.538613 2.511502 7.307170 3.270286 14 Te 4.576455 6.493779 4.119031 4.378685 5.693730 15 H 2.135743 8.847908 3.291741 8.898845 2.646422 16 Te 11.764161 5.747206 11.893542 7.430224 12.762930 17 H 1.965135 10.172023 0.986140 8.501559 2.388829 18 Te 11.068271 7.345786 10.898294 5.794507 12.039512 19 Cd 8.613153 7.567735 8.650199 6.002517 9.460369 20 Cd 9.533967 6.079674 9.925428 7.639921 10.404413 21 Te 8.953347 2.887624 8.533150 5.789316 10.113206 22 Te 10.744210 2.886007 10.798307 7.440022 11.821034 23 Te 9.253471 7.464324 8.443547 2.908515 10.295378 24 Te 7.971079 5.837493 6.907380 2.905288 9.135812 25 Cd 8.566624 4.237229 8.919653 7.651448 9.518656 26 Cd 6.177391 4.216048 5.984554 6.010256 7.296287 27 Cd 5.043160 6.180387 4.054979 4.232790 6.226031 28 Cd 6.918447 7.800681 6.345714 4.190859 7.849502 29 Cd 11.366477 4.566241 11.579230 7.974205 12.374035 30 Cd 10.053510 7.910250 9.599613 4.569590 11.016857 31 Te 10.261266 6.352256 10.817987 9.363709 11.067650 32 Te 8.591683 9.387991 8.368283 6.330109 9.320354 33 Cd 7.816363 4.562810 7.003956 4.545217 8.995170 34 Te 5.381057 6.372243 4.660250 6.337370 6.442986 11 12 13 14 15 11 Te 0.000000 12 Te 5.231983 0.000000 13 H 6.325773 3.704006 0.000000 14 Te 5.013013 5.069159 3.654193 0.000000 15 H 6.483440 4.253236 1.792590 4.966114 0.000000 16 Te 5.266424 7.434439 10.034707 8.288085 10.683799 17 H 8.760768 7.144800 3.469838 4.862842 4.050032 18 Te 5.227720 8.856435 9.885951 6.844168 10.740713 19 Cd 2.880851 7.225882 7.685056 4.957274 8.262733 20 Cd 2.874671 5.431878 7.924007 6.852124 8.224391 21 Te 8.903040 5.252414 6.976752 6.942212 8.410486 22 Te 7.467215 5.253734 8.607141 8.336168 9.479661 23 Te 7.625668 9.085920 8.491230 4.930925 9.896495 24 Te 9.036517 7.563849 6.869878 4.892106 8.646113 25 Cd 5.460944 2.872635 6.513769 6.903855 7.005143 26 Cd 7.245009 2.875132 4.132770 5.090802 5.479285 27 Cd 7.521786 5.608871 4.006187 2.871689 5.771971 28 Cd 5.703879 7.614269 6.451051 2.877644 7.563535 29 Cd 6.103793 6.081363 9.384783 8.583316 9.998504 30 Cd 6.188038 9.222061 9.219698 5.669134 10.284580 31 Te 5.132804 5.121385 8.453067 8.498372 8.540799 32 Te 5.268326 8.995861 8.267148 5.071283 8.931005 33 Cd 9.193067 6.143153 6.255242 5.703128 7.978870 34 Te 8.955056 5.211202 4.074295 5.154622 5.678371 16 17 18 19 20 16 Te 0.000000 17 H 12.810781 0.000000 18 Te 4.492272 11.621277 0.000000 19 Cd 5.426855 9.366411 2.956088 0.000000 20 Cd 2.946666 10.858339 5.329443 4.501459 0.000000 21 Te 8.523782 9.321323 9.822681 9.573218 8.306138 22 Te 5.322410 11.751169 8.515090 8.623612 5.523985 23 Te 8.599086 8.882571 5.356842 5.555814 8.752259 24 Te 9.939698 7.359586 8.628040 8.336013 9.753459 25 Cd 5.512331 9.902983 8.284496 7.404580 4.091348 26 Cd 8.586526 6.851238 9.552184 8.423064 7.377424 27 Cd 9.820522 4.645236 8.794625 7.523439 8.764336 28 Cd 8.449961 6.816531 5.485116 4.080837 7.633080 29 Cd 2.869711 12.551879 6.936340 7.226041 3.474777 30 Cd 6.954649 10.156525 2.857763 3.507826 7.237661 31 Te 4.548140 11.793265 8.068106 7.296061 2.894487 32 Te 8.151655 8.831176 4.514613 2.906256 7.363765 33 Cd 9.784205 7.615708 9.780119 9.327655 9.407389 34 Te 10.946008 5.238988 10.942565 9.663632 9.742139 21 22 23 24 25 21 Te 0.000000 22 Te 4.519007 0.000000 23 Te 8.646086 9.956705 0.000000 24 Te 5.365378 8.619240 4.670017 0.000000 25 Cd 5.370979 2.943782 9.801430 8.740387 0.000000 26 Cd 2.946653 5.383622 8.409591 5.540791 4.479718 27 Cd 5.516017 8.435306 5.634512 2.943450 7.581927 28 Cd 8.836824 9.876862 2.923671 5.532378 8.858737 29 Cd 6.959435 2.873065 9.892546 9.891062 3.463955 30 Cd 9.813247 9.811781 2.890859 7.075313 9.448475 31 Te 8.105646 4.556667 11.038836 11.012626 2.890997 32 Te 10.976817 10.990187 4.616705 8.247297 9.802482 33 Cd 2.861560 6.963266 7.076686 2.882259 7.228414 34 Te 4.522705 8.130498 8.320366 4.598504 7.329305 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.083644 0.000000 28 Cd 7.624283 4.833900 0.000000 29 Cd 7.186820 9.560086 9.605253 0.000000 30 Cd 9.381094 7.422482 3.404632 8.914792 0.000000 31 Te 7.270831 9.866135 9.943380 2.974195 9.917798 32 Te 9.720732 7.542498 2.856067 9.954867 3.006192 33 Cd 3.483396 3.425773 7.391198 8.904758 8.938591 34 Te 2.906352 2.858407 7.586127 9.918384 10.004983 31 32 33 34 31 Te 0.000000 32 Te 10.072017 0.000000 33 Cd 9.898663 9.969478 0.000000 34 Te 10.023672 10.150184 2.999852 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.072824 -0.201846 2.990486 2 16 0 -1.717288 0.503043 4.945387 3 52 0 0.336841 0.115957 -3.382555 4 6 0 -2.917174 -0.979371 5.111643 5 48 0 2.612011 1.420798 -2.177444 6 6 0 -4.255805 -0.511107 5.629563 7 48 0 0.363558 -2.627883 -2.489531 8 8 0 -5.117863 -0.155750 4.592645 9 48 0 -2.102226 1.417508 -2.504085 10 8 0 -4.598602 -0.435063 6.817600 11 52 0 2.469904 1.450828 3.015661 12 52 0 -0.063840 -3.111456 2.642360 13 1 0 -3.025943 -1.471139 4.144013 14 52 0 -2.406870 1.315606 1.862800 15 1 0 -2.468456 -1.661646 5.837026 16 52 0 5.160654 0.333191 -1.371362 17 1 0 -5.975108 0.164962 4.959723 18 52 0 2.865693 4.194749 -1.416415 19 48 0 1.896307 3.719597 1.335490 20 48 0 4.282758 -0.096508 1.408475 21 52 0 -1.919088 -4.355570 -2.111385 22 52 0 2.583925 -4.309739 -1.734303 23 52 0 -2.449085 4.274206 -2.081680 24 52 0 -4.735282 0.207629 -2.294553 25 48 0 2.311243 -3.670386 1.126243 26 48 0 -2.151562 -3.642885 0.738317 27 48 0 -4.442193 -0.265184 0.595852 28 48 0 -2.142234 3.981046 0.811027 29 48 0 4.704388 -2.484974 -1.079803 30 48 0 0.190614 5.197899 -1.349669 31 52 0 4.990881 -2.867162 1.855787 32 52 0 -0.096626 5.821058 1.577165 33 48 0 -4.161458 -2.589899 -1.904709 34 52 0 -4.989371 -3.049319 0.941798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112342 0.0110442 0.0082469 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3256.9552354347 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12140 LenP2D= 29898. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.134907108 A.U. after 14 cycles Convg = 0.3920D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12140 LenP2D= 29898. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000758577 0.000254157 -0.000236143 2 16 -0.000299040 -0.000327982 -0.000248901 3 52 0.000183912 0.000002386 0.000081648 4 6 0.000009830 0.000111858 -0.000095468 5 48 0.000172571 -0.000040021 -0.000132382 6 6 -0.000153642 -0.000648428 -0.001227414 7 48 0.000002542 0.000106152 0.000060721 8 8 0.000293556 0.000245912 -0.000528879 9 48 -0.000283957 -0.000324455 -0.000029760 10 8 -0.000074359 0.000349945 0.001773339 11 52 0.000319477 -0.000139763 -0.000318628 12 52 -0.000171204 0.000227966 -0.000028273 13 1 0.000081156 -0.000220037 -0.000310078 14 52 -0.000023351 0.000185708 0.000449005 15 1 0.000209647 -0.000176318 -0.000054580 16 52 -0.000111063 -0.000019328 0.000176512 17 1 0.000473110 0.000591647 0.000650421 18 52 -0.000148810 -0.000085697 0.000104583 19 48 -0.000002469 0.000343435 0.000018510 20 48 -0.000055767 -0.000178596 -0.000107493 21 52 0.000027922 -0.000086436 -0.000025877 22 52 -0.000053469 -0.000113249 0.000172089 23 52 0.000090365 0.000025623 0.000435885 24 52 0.000119373 0.000182811 0.000218311 25 48 -0.000036950 -0.000074637 -0.000234999 26 48 0.000238934 0.000303058 0.000046504 27 48 0.000034045 -0.000155104 -0.000356795 28 48 0.000102828 0.000137157 -0.000381274 29 48 0.000018763 0.000028914 0.000284629 30 48 -0.000092429 0.000029296 0.000019558 31 52 0.000006759 0.000037113 -0.000137010 32 52 -0.000019694 -0.000223670 -0.000044933 33 48 -0.000160588 -0.000248263 0.000448355 34 52 0.000060578 -0.000101154 -0.000441182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773339 RMS 0.000320614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001786688 RMS 0.000229957 Search for a local minimum. Step number 50 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 49 50 DE= -2.67D-04 DEPred=-3.55D-04 R= 7.53D-01 SS= 1.41D+00 RLast= 3.32D-01 DXNew= 2.5227D+00 9.9588D-01 Trust test= 7.53D-01 RLast= 3.32D-01 DXMaxT set to 1.50D+00 ITU= 1 0 -1 1 0 0 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 ITU= 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00139 0.00245 0.00420 0.00448 0.00693 Eigenvalues --- 0.00986 0.01057 0.01201 0.01403 0.01432 Eigenvalues --- 0.01545 0.01609 0.01763 0.01796 0.01956 Eigenvalues --- 0.02024 0.02288 0.02599 0.02666 0.02872 Eigenvalues --- 0.03765 0.04031 0.04095 0.04241 0.04362 Eigenvalues --- 0.04948 0.05074 0.05691 0.05847 0.05928 Eigenvalues --- 0.06149 0.06219 0.06340 0.06419 0.06500 Eigenvalues --- 0.06528 0.06651 0.06813 0.06850 0.06952 Eigenvalues --- 0.07038 0.07105 0.07184 0.07267 0.07307 Eigenvalues --- 0.07467 0.07506 0.07572 0.07635 0.07660 Eigenvalues --- 0.07698 0.07810 0.07925 0.07949 0.08107 Eigenvalues --- 0.08355 0.08367 0.08390 0.08668 0.08721 Eigenvalues --- 0.08891 0.09196 0.09258 0.09590 0.09979 Eigenvalues --- 0.10114 0.10551 0.10793 0.11083 0.11661 Eigenvalues --- 0.11746 0.12292 0.12462 0.13266 0.13498 Eigenvalues --- 0.14312 0.14470 0.14609 0.15170 0.15686 Eigenvalues --- 0.16524 0.16889 0.17529 0.17859 0.19610 Eigenvalues --- 0.20869 0.22934 0.23817 0.27063 0.29426 Eigenvalues --- 0.32800 0.37343 0.38492 0.43924 0.55732 Eigenvalues --- 0.86018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 RFO step: Lambda=-4.92172039D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88583 0.11417 Iteration 1 RMS(Cart)= 0.04582525 RMS(Int)= 0.00146760 Iteration 2 RMS(Cart)= 0.00270899 RMS(Int)= 0.00002491 Iteration 3 RMS(Cart)= 0.00000782 RMS(Int)= 0.00002474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002474 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.18316 -0.00007 0.00386 -0.01911 -0.01526 5.16790 R2 12.06858 0.00016 -0.01080 0.05139 0.04060 12.10919 R3 5.50230 0.00023 -0.00133 0.01458 0.01325 5.51556 R4 5.54360 0.00020 -0.00112 0.01412 0.01299 5.55659 R5 5.89256 0.00008 -0.00321 0.00158 -0.00163 5.89093 R6 3.61769 -0.00069 -0.00081 0.00423 0.00342 3.62111 R7 5.45450 0.00003 -0.00036 -0.00050 -0.00085 5.45366 R8 5.45305 0.00004 -0.00005 -0.00077 -0.00081 5.45225 R9 5.48177 0.00009 -0.00047 0.00523 0.00478 5.48655 R10 2.85308 -0.00101 0.00129 -0.00707 -0.00578 2.84730 R11 2.06143 -0.00035 0.00007 -0.00031 -0.00024 2.06119 R12 2.06407 -0.00008 0.00036 -0.00138 -0.00102 2.06305 R13 5.45350 -0.00010 0.00034 -0.00197 -0.00163 5.45187 R14 5.45680 -0.00010 0.00038 -0.00208 -0.00170 5.45510 R15 2.63522 -0.00090 0.00083 -0.00454 -0.00371 2.63151 R16 2.34107 -0.00179 0.00045 -0.00287 -0.00242 2.33865 R17 5.45682 0.00004 -0.00031 0.00179 0.00148 5.45830 R18 5.45376 -0.00007 0.00025 -0.00206 -0.00181 5.45196 R19 1.86353 -0.00100 0.00041 -0.00285 -0.00244 1.86109 R20 5.49630 -0.00014 0.00012 0.00063 0.00074 5.49704 R21 5.49020 -0.00015 -0.00028 0.00047 0.00020 5.49040 R22 5.44402 -0.00005 -0.00022 0.00073 0.00050 5.44452 R23 5.43234 0.00002 -0.00023 0.00149 0.00126 5.43360 R24 5.42849 -0.00009 -0.00008 0.00130 0.00120 5.42969 R25 5.43321 -0.00007 0.00039 -0.00290 -0.00252 5.43069 R26 5.42670 -0.00014 0.00096 -0.00911 -0.00815 5.41855 R27 5.43796 0.00003 0.00046 0.00054 0.00100 5.43896 R28 5.56839 0.00028 -0.00049 0.00849 0.00800 5.57639 R29 5.42297 -0.00006 -0.00001 0.00242 0.00240 5.42536 R30 5.58620 0.00010 -0.00082 0.00608 0.00526 5.59146 R31 5.40039 -0.00010 0.00019 0.00123 0.00140 5.40179 R32 5.49203 0.00015 -0.00096 0.00615 0.00519 5.49722 R33 5.46979 0.00009 0.00002 -0.00048 -0.00045 5.46934 R34 5.56837 0.00025 -0.00027 0.00589 0.00561 5.57397 R35 5.40757 0.00002 0.00014 0.00264 0.00279 5.41036 R36 5.56294 0.00030 -0.00100 0.01040 0.00939 5.57233 R37 5.42931 -0.00004 -0.00003 0.00275 0.00270 5.43201 R38 5.52494 0.00035 -0.00125 0.00677 0.00549 5.53043 R39 5.46293 -0.00016 0.00042 0.00104 0.00144 5.46438 R40 5.56231 0.00044 -0.00091 0.01648 0.01559 5.57790 R41 5.44668 -0.00019 0.00063 -0.00263 -0.00200 5.44468 R42 5.46319 0.00001 0.00033 -0.00041 -0.00008 5.46312 R43 5.49221 0.00022 -0.00059 0.00678 0.00619 5.49840 R44 5.40161 0.00000 0.00030 -0.00462 -0.00432 5.39728 R45 5.39719 -0.00001 0.00031 -0.00022 0.00010 5.39728 A1 2.38246 0.00000 0.00105 -0.00535 -0.00434 2.37813 A2 1.96630 -0.00015 -0.00067 -0.00040 -0.00112 1.96518 A3 1.88502 0.00007 -0.00105 0.01575 0.01472 1.89974 A4 1.17416 0.00010 -0.00031 0.00282 0.00257 1.17673 A5 1.51712 0.00001 0.00070 -0.00686 -0.00616 1.51096 A6 1.50361 0.00004 0.00065 -0.00627 -0.00563 1.49798 A7 1.21084 -0.00011 0.00137 -0.00906 -0.00771 1.20314 A8 2.21723 0.00008 0.00023 -0.00451 -0.00433 2.21290 A9 1.96231 -0.00012 0.00058 -0.00164 -0.00113 1.96119 A10 1.98527 0.00002 0.00051 -0.00523 -0.00477 1.98050 A11 1.84622 -0.00141 0.00169 -0.01616 -0.01447 1.83175 A12 1.20086 0.00002 -0.00019 0.00811 0.00791 1.20877 A13 1.20707 0.00000 0.00006 0.00759 0.00764 1.21471 A14 1.25073 0.00010 0.00008 0.00592 0.00599 1.25672 A15 1.86852 0.00004 -0.00012 0.00876 0.00859 1.87711 A16 1.91080 0.00004 -0.00008 0.00800 0.00787 1.91868 A17 1.91846 0.00003 0.00016 0.00532 0.00539 1.92385 A18 1.92340 0.00000 0.00004 0.00369 0.00373 1.92713 A19 1.91192 0.00002 0.00053 -0.00196 -0.00143 1.91048 A20 1.85864 -0.00007 -0.00047 -0.00373 -0.00420 1.85444 A21 1.93446 -0.00047 0.00002 -0.00049 -0.00047 1.93399 A22 1.90727 0.00039 0.00031 -0.00138 -0.00106 1.90621 A23 1.92672 0.00015 -0.00045 0.00380 0.00335 1.93007 A24 2.26839 -0.00004 0.00020 -0.00297 -0.00281 2.26558 A25 2.23135 -0.00001 0.00022 -0.00145 -0.00129 2.23006 A26 1.78323 0.00005 -0.00040 0.00403 0.00358 1.78681 A27 1.95203 -0.00116 -0.00005 -0.00215 -0.00220 1.94982 A28 2.20601 0.00035 0.00020 0.00009 0.00029 2.20631 A29 2.12514 0.00081 -0.00015 0.00204 0.00189 2.12703 A30 2.21695 -0.00003 -0.00009 0.00032 0.00017 2.21711 A31 2.26821 -0.00005 -0.00007 -0.00182 -0.00194 2.26627 A32 1.79798 0.00008 0.00017 0.00129 0.00141 1.79939 A33 1.92141 0.00010 -0.00004 0.00107 0.00104 1.92244 A34 2.19561 -0.00010 -0.00002 -0.00270 -0.00277 2.19284 A35 2.21058 0.00000 -0.00007 0.00160 0.00145 2.21203 A36 1.86551 0.00011 -0.00002 0.00428 0.00420 1.86971 A37 1.85255 0.00005 0.00035 -0.00155 -0.00116 1.85139 A38 1.78116 -0.00009 0.00007 0.00129 0.00138 1.78254 A39 1.79609 -0.00013 0.00125 -0.00902 -0.00779 1.78830 A40 1.78964 -0.00006 0.00011 0.00023 0.00036 1.79000 A41 1.87103 -0.00005 -0.00005 0.00352 0.00347 1.87450 A42 1.78736 -0.00004 0.00094 -0.00842 -0.00748 1.77989 A43 2.04350 0.00011 -0.00030 -0.00094 -0.00128 2.04222 A44 2.10575 0.00005 -0.00041 0.00253 0.00215 2.10790 A45 1.99743 -0.00006 -0.00036 0.00467 0.00429 2.00172 A46 1.62617 -0.00005 -0.00013 0.00117 0.00106 1.62723 A47 1.83182 0.00002 -0.00060 0.00527 0.00466 1.83648 A48 1.28031 0.00011 0.00028 0.00105 0.00133 1.28164 A49 1.63296 -0.00005 -0.00038 0.00048 0.00012 1.63308 A50 1.83499 0.00000 -0.00065 0.00463 0.00397 1.83896 A51 1.29503 0.00009 -0.00029 0.00130 0.00101 1.29604 A52 2.21959 0.00013 -0.00087 0.00938 0.00850 2.22809 A53 2.28828 -0.00002 0.00037 -0.00625 -0.00590 2.28238 A54 1.75795 -0.00011 0.00012 -0.00121 -0.00108 1.75687 A55 2.26117 0.00009 -0.00136 0.00768 0.00629 2.26745 A56 2.19336 -0.00009 0.00084 -0.00509 -0.00427 2.18909 A57 1.78492 0.00000 0.00003 0.00100 0.00104 1.78596 A58 1.61511 -0.00004 -0.00041 0.00355 0.00314 1.61825 A59 1.83354 0.00000 -0.00045 0.00627 0.00582 1.83936 A60 1.28606 0.00023 0.00008 0.00210 0.00218 1.28824 A61 1.62728 0.00001 -0.00036 0.00140 0.00106 1.62834 A62 1.83103 0.00002 -0.00037 0.00442 0.00404 1.83507 A63 1.27559 0.00008 0.00042 0.00149 0.00191 1.27750 A64 1.60349 -0.00009 -0.00024 -0.00164 -0.00187 1.60163 A65 1.81492 0.00008 -0.00023 0.00459 0.00436 1.81928 A66 1.25104 -0.00003 0.00026 -0.00226 -0.00202 1.24903 A67 1.61829 -0.00004 -0.00061 0.00886 0.00827 1.62655 A68 1.80649 0.00002 -0.00040 0.00742 0.00698 1.81347 A69 1.25712 0.00010 0.00041 -0.00088 -0.00046 1.25667 A70 2.25454 0.00002 -0.00063 0.00668 0.00602 2.26056 A71 2.18843 -0.00009 0.00040 -0.00317 -0.00280 2.18563 A72 1.79230 0.00006 -0.00017 0.00022 0.00006 1.79236 A73 2.24961 0.00011 -0.00097 0.00857 0.00759 2.25721 A74 2.24579 -0.00027 0.00090 -0.00752 -0.00663 2.23915 A75 1.76618 0.00014 -0.00011 -0.00011 -0.00020 1.76597 A76 1.99916 0.00000 0.00039 -0.00697 -0.00659 1.99257 A77 2.23757 -0.00031 0.00049 0.00745 0.00795 2.24551 A78 1.82993 0.00023 -0.00050 0.00186 0.00136 1.83129 A79 2.03181 0.00004 0.00017 0.00657 0.00674 2.03855 A80 2.17070 0.00005 0.00030 -0.00464 -0.00436 2.16633 A81 1.85041 -0.00005 -0.00061 0.00253 0.00194 1.85234 A82 2.37161 0.00001 0.00069 -0.00345 -0.00279 2.36882 A83 2.39893 -0.00001 0.00045 -0.00366 -0.00323 2.39571 A84 1.57099 0.00008 0.00037 -0.00343 -0.00308 1.56791 A85 1.57380 -0.00006 0.00051 -0.00184 -0.00135 1.57244 A86 2.41153 0.00005 0.00063 -0.00637 -0.00576 2.40577 A87 1.57433 0.00015 -0.00022 -0.00482 -0.00507 1.56927 D1 1.50102 0.00051 0.00042 0.06851 0.06889 1.56991 D2 -2.84785 0.00033 0.00163 0.05193 0.05354 -2.79432 D3 -0.31210 0.00037 0.00000 0.06318 0.06321 -0.24890 D4 1.58756 0.00039 0.00085 0.05276 0.05365 1.64120 D5 2.17199 -0.00016 0.00042 -0.01403 -0.01360 2.15840 D6 -2.03487 -0.00012 0.00035 -0.01327 -0.01290 -2.04776 D7 0.07139 -0.00014 0.00046 -0.01514 -0.01468 0.05671 D8 0.07305 0.00006 0.00003 -0.00230 -0.00227 0.07078 D9 2.14938 0.00011 -0.00003 -0.00154 -0.00157 2.14781 D10 -2.02756 0.00008 0.00007 -0.00341 -0.00335 -2.03091 D11 -2.15153 -0.00001 -0.00005 0.00064 0.00059 -2.15094 D12 -0.07520 0.00003 -0.00011 0.00140 0.00129 -0.07391 D13 2.03105 0.00001 -0.00001 -0.00046 -0.00049 2.03056 D14 2.08671 -0.00004 0.00005 0.00110 0.00115 2.08785 D15 -2.12015 0.00000 -0.00002 0.00186 0.00185 -2.11830 D16 -0.01390 -0.00003 0.00008 -0.00001 0.00006 -0.01383 D17 -1.54396 -0.00008 -0.00080 0.00683 0.00600 -1.53796 D18 2.86413 0.00008 -0.00230 0.01665 0.01433 2.87847 D19 0.89760 -0.00014 0.00054 -0.00354 -0.00302 0.89459 D20 -0.97749 0.00002 -0.00095 0.00628 0.00531 -0.97217 D21 2.34330 -0.00009 0.00187 -0.01604 -0.01414 2.32915 D22 0.46821 0.00007 0.00037 -0.00623 -0.00581 0.46240 D23 -0.25754 -0.00005 -0.00117 0.00937 0.00820 -0.24934 D24 -2.13262 0.00011 -0.00267 0.01919 0.01653 -2.11609 D25 -2.88809 -0.00001 0.00176 -0.00978 -0.00806 -2.89615 D26 1.52035 0.00007 0.00070 -0.00179 -0.00113 1.51922 D27 0.98730 -0.00004 0.00063 -0.00551 -0.00487 0.98243 D28 -0.88745 0.00004 -0.00043 0.00248 0.00206 -0.88540 D29 -0.46508 -0.00007 -0.00072 0.00726 0.00650 -0.45858 D30 -2.33983 0.00001 -0.00178 0.01525 0.01342 -2.32641 D31 2.12983 -0.00015 0.00238 -0.01751 -0.01511 2.11472 D32 0.25509 -0.00007 0.00132 -0.00951 -0.00819 0.24690 D33 -1.77836 0.00005 -0.00100 0.00037 -0.00068 -1.77904 D34 1.93066 -0.00012 0.00110 -0.01293 -0.01187 1.91879 D35 1.29963 0.00014 -0.00122 0.01136 0.01012 1.30975 D36 -1.27454 -0.00003 0.00088 -0.00195 -0.00107 -1.27561 D37 2.65129 0.00015 0.00004 -0.00056 -0.00056 2.65073 D38 0.07712 -0.00002 0.00214 -0.01387 -0.01175 0.06537 D39 -0.02473 0.00016 -0.00250 0.02126 0.01871 -0.00602 D40 -2.59890 -0.00001 -0.00040 0.00795 0.00752 -2.59138 D41 -2.68092 0.00082 0.01710 0.05403 0.07113 -2.60979 D42 -0.54818 0.00024 0.01750 0.05452 0.07202 -0.47616 D43 1.53555 0.00040 0.01698 0.05585 0.07283 1.60838 D44 1.53059 0.00000 0.00088 -0.01147 -0.01056 1.52003 D45 -1.58475 -0.00006 -0.00113 0.01281 0.01167 -1.57308 D46 0.50445 0.00002 0.00084 -0.01998 -0.01917 0.48528 D47 -2.61089 -0.00004 -0.00117 0.00430 0.00306 -2.60783 D48 2.58340 0.00010 0.00091 -0.00420 -0.00322 2.58018 D49 -0.53194 0.00004 -0.00110 0.02008 0.01901 -0.51293 D50 1.59905 0.00001 0.00088 -0.01293 -0.01206 1.58699 D51 -1.52911 0.00000 -0.00061 0.01132 0.01068 -1.51843 D52 2.62126 0.00001 0.00075 -0.00408 -0.00326 2.61800 D53 -0.50689 -0.00001 -0.00074 0.02018 0.01947 -0.48742 D54 0.54727 -0.00009 0.00083 -0.02168 -0.02088 0.52638 D55 -2.58089 -0.00010 -0.00066 0.00257 0.00185 -2.57904 D56 1.67890 0.00000 0.00016 -0.00848 -0.00828 1.67062 D57 -1.64662 0.00004 -0.00067 0.01728 0.01661 -1.63001 D58 0.65646 -0.00005 0.00030 -0.01719 -0.01690 0.63955 D59 -2.66906 -0.00002 -0.00054 0.00856 0.00798 -2.66108 D60 2.70429 0.00004 0.00019 0.00128 0.00155 2.70584 D61 -0.62123 0.00008 -0.00064 0.02704 0.02644 -0.59478 D62 1.56743 -0.00018 0.00609 -0.04703 -0.04094 1.52649 D63 -1.57645 -0.00025 0.00646 -0.05260 -0.04614 -1.62259 D64 -0.55194 0.00011 0.00538 -0.04671 -0.04133 -0.59327 D65 2.58736 0.00003 0.00575 -0.05228 -0.04653 2.54083 D66 -2.67912 -0.00004 0.00573 -0.05024 -0.04451 -2.72363 D67 0.46018 -0.00011 0.00609 -0.05580 -0.04971 0.41048 D68 -1.64609 -0.00007 -0.00047 0.01343 0.01294 -1.63315 D69 -0.36129 0.00003 -0.00021 0.01471 0.01450 -0.34679 D70 1.47430 -0.00002 0.00115 -0.00622 -0.00508 1.46921 D71 2.75910 0.00008 0.00142 -0.00494 -0.00352 2.75558 D72 1.59542 0.00005 0.00070 -0.01139 -0.01069 1.58473 D73 0.29364 -0.00003 0.00109 -0.01282 -0.01172 0.28192 D74 -1.52559 0.00000 -0.00088 0.00771 0.00685 -1.51873 D75 -2.82737 -0.00008 -0.00049 0.00628 0.00582 -2.82155 D76 -3.11906 -0.00002 0.00309 -0.02330 -0.02022 -3.13927 D77 0.02471 0.00005 0.00274 -0.01803 -0.01529 0.00942 D78 -1.62336 -0.00011 -0.00012 0.00916 0.00905 -1.61431 D79 -0.33558 0.00012 -0.00013 0.01209 0.01198 -0.32360 D80 1.50766 -0.00010 0.00105 -0.00994 -0.00889 1.49877 D81 2.79545 0.00013 0.00104 -0.00701 -0.00596 2.78949 D82 1.64547 0.00004 0.00049 -0.01365 -0.01313 1.63234 D83 0.36525 -0.00005 0.00014 -0.01546 -0.01531 0.34994 D84 -1.48512 0.00002 -0.00073 0.00623 0.00551 -1.47961 D85 -2.76534 -0.00006 -0.00108 0.00442 0.00333 -2.76201 D86 -1.75348 0.00006 -0.00008 0.01034 0.01024 -1.74324 D87 -0.50415 0.00000 0.00014 0.00737 0.00747 -0.49669 D88 1.54205 0.00004 0.00063 -0.01113 -0.01050 1.53155 D89 2.79137 -0.00002 0.00084 -0.01410 -0.01328 2.77810 D90 1.71259 -0.00002 0.00008 -0.01949 -0.01941 1.69318 D91 0.45306 -0.00011 -0.00021 -0.02048 -0.02075 0.43231 D92 -1.58465 0.00000 -0.00063 0.00173 0.00115 -1.58350 D93 -2.84418 -0.00010 -0.00092 0.00074 -0.00019 -2.84437 D94 -1.81513 0.00010 0.00124 -0.01038 -0.00917 -1.82430 D95 1.08768 0.00011 -0.00123 0.00263 0.00137 1.08905 D96 0.04924 -0.00003 0.00191 -0.01284 -0.01092 0.03832 D97 2.95204 -0.00002 -0.00057 0.00018 -0.00038 2.95166 D98 1.82129 -0.00001 -0.00100 0.00962 0.00864 1.82993 D99 -0.94968 -0.00003 0.00093 -0.00521 -0.00427 -0.95395 D100 -0.09709 0.00001 -0.00179 0.01367 0.01186 -0.08523 D101 -2.86806 -0.00001 0.00013 -0.00117 -0.00105 -2.86911 D102 -1.82361 0.00005 0.00118 -0.01026 -0.00910 -1.83270 D103 0.93210 0.00002 -0.00037 0.00427 0.00390 0.93600 D104 0.11455 -0.00004 0.00147 -0.00912 -0.00767 0.10688 D105 2.87026 -0.00006 -0.00008 0.00541 0.00533 2.87558 D106 1.79498 -0.00010 -0.00062 0.00185 0.00123 1.79621 D107 -1.08200 -0.00001 0.00044 -0.00378 -0.00334 -1.08534 D108 -0.08136 0.00000 -0.00109 0.00376 0.00265 -0.07871 D109 -2.95835 0.00008 -0.00003 -0.00187 -0.00191 -2.96026 D110 -1.98151 -0.00003 0.00140 -0.01840 -0.01698 -1.99849 D111 0.39000 -0.00002 0.00178 -0.01501 -0.01324 0.37677 D112 0.62734 0.00017 -0.00059 -0.00646 -0.00702 0.62032 D113 2.99885 0.00017 -0.00021 -0.00307 -0.00328 2.99558 D114 1.91954 0.00009 -0.00160 0.01111 0.00954 1.92909 D115 -0.44514 0.00004 -0.00115 0.00320 0.00208 -0.44306 D116 -0.66858 -0.00012 0.00043 -0.00018 0.00027 -0.66831 D117 -3.03326 -0.00017 0.00088 -0.00809 -0.00719 -3.04046 D118 -0.59187 0.00003 0.00072 -0.00603 -0.00534 -0.59721 D119 2.24386 0.00003 -0.00064 0.00481 0.00416 2.24802 D120 -2.41865 0.00000 0.00131 -0.01116 -0.00987 -2.42852 D121 0.41708 0.00000 -0.00005 -0.00033 -0.00037 0.41671 D122 0.18275 -0.00010 -0.00064 -0.00642 -0.00708 0.17568 D123 1.73349 -0.00013 -0.00053 -0.00647 -0.00698 1.72651 D124 0.67096 0.00000 -0.00098 0.00515 0.00420 0.67517 D125 -2.28824 -0.00001 0.00083 -0.00375 -0.00292 -2.29116 D126 2.49888 0.00001 -0.00155 0.00982 0.00829 2.50717 D127 -0.46033 0.00001 0.00026 0.00092 0.00117 -0.45916 D128 -0.14146 -0.00004 -0.00059 -0.00189 -0.00246 -0.14393 D129 -1.70260 -0.00001 -0.00030 -0.00144 -0.00173 -1.70433 D130 -1.28795 -0.00003 0.00236 -0.01440 -0.01202 -1.29997 D131 1.66063 0.00000 0.00022 -0.00252 -0.00231 1.65833 D132 1.20049 0.00013 -0.00172 0.01221 0.01046 1.21095 D133 -1.65128 0.00008 0.00010 -0.00100 -0.00090 -1.65217 D134 -0.63565 0.00007 0.00047 0.00205 0.00252 -0.63313 D135 2.29627 -0.00004 -0.00020 0.00519 0.00501 2.30127 D136 -2.46731 0.00007 0.00082 -0.00339 -0.00257 -2.46988 D137 0.46461 -0.00004 0.00015 -0.00024 -0.00009 0.46452 D138 0.17147 -0.00017 -0.00086 -0.00708 -0.00792 0.16354 D139 1.71134 -0.00015 -0.00114 -0.00455 -0.00567 1.70567 D140 0.58086 0.00000 -0.00113 0.00730 0.00620 0.58706 D141 -2.24077 0.00005 0.00002 -0.00379 -0.00377 -2.24454 D142 2.40658 0.00002 -0.00142 0.01147 0.01007 2.41666 D143 -0.41505 0.00007 -0.00027 0.00038 0.00010 -0.41495 D144 -0.18437 0.00011 0.00062 0.00689 0.00753 -0.17685 D145 -1.73526 0.00008 0.00077 0.00635 0.00710 -1.72816 D146 -0.28006 0.00009 0.00006 0.00175 0.00180 -0.27826 D147 2.21547 0.00016 0.00000 0.00488 0.00489 2.22036 D148 -2.09726 -0.00003 0.00023 -0.00374 -0.00353 -2.10080 D149 0.39827 0.00004 0.00017 -0.00062 -0.00044 0.39783 D150 0.23698 0.00007 0.00010 0.00485 0.00494 0.24192 D151 1.76077 -0.00006 -0.00002 0.00089 0.00087 1.76164 D152 0.33037 -0.00018 0.00035 0.00273 0.00309 0.33346 D153 -2.20959 0.00002 -0.00028 -0.00336 -0.00360 -2.21320 D154 2.13362 -0.00015 0.00010 0.00769 0.00778 2.14140 D155 -0.40635 0.00005 -0.00052 0.00161 0.00109 -0.40526 D156 -0.22282 0.00017 0.00100 0.01061 0.01162 -0.21120 D157 -1.76704 0.00019 0.00142 0.00370 0.00511 -1.76193 D158 -1.18462 -0.00011 0.00153 -0.01263 -0.01107 -1.19568 D159 1.65325 -0.00013 0.00019 0.00028 0.00045 1.65370 D160 1.25685 0.00031 -0.00163 0.00591 0.00426 1.26110 D161 -1.67573 0.00036 -0.00063 0.00004 -0.00061 -1.67633 D162 -0.79390 -0.00023 0.00026 -0.00093 -0.00068 -0.79458 D163 1.63330 -0.00028 0.00087 -0.00108 -0.00022 1.63307 D164 0.79502 -0.00003 -0.00048 0.00887 0.00839 0.80340 D165 -1.63469 -0.00011 -0.00030 -0.00026 -0.00057 -1.63526 Item Value Threshold Converged? Maximum Force 0.001787 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.316582 0.001800 NO RMS Displacement 0.046198 0.001200 NO Predicted change in Energy=-1.685033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.637480 0.796686 0.412663 2 16 0 0.960420 -0.383683 -1.959489 3 52 0 0.474670 -0.286350 6.620412 4 6 0 -0.674965 0.465435 -2.485195 5 48 0 3.314216 -0.205934 6.111263 6 6 0 -1.530672 -0.487714 -3.278599 7 48 0 -0.625124 2.258124 5.820094 8 8 0 -2.344356 -1.259140 -2.452783 9 48 0 -0.744602 -2.432492 5.091712 10 8 0 -1.552104 -0.604309 -4.510468 11 52 0 4.463109 0.464790 1.064212 12 52 0 0.025266 3.231592 0.756293 13 1 0 -1.204537 0.814916 -1.597998 14 52 0 0.012400 -1.834354 0.805840 15 1 0 -0.391776 1.307455 -3.119745 16 52 0 5.118160 2.044892 6.058030 17 1 0 -2.891067 -1.874120 -2.993920 18 52 0 5.048047 -2.405143 5.410949 19 48 0 4.663386 -2.023843 2.502069 20 48 0 4.836810 2.414805 3.143959 21 52 0 -3.286997 2.765561 4.820169 22 52 0 0.614747 4.861578 5.729180 23 52 0 0.457699 -5.026388 4.555121 24 52 0 -3.486984 -2.547063 4.139074 25 48 0 1.384424 4.584040 2.896213 26 48 0 -2.442011 2.458752 2.010877 27 48 0 -2.768398 -1.563363 1.450487 28 48 0 1.268246 -4.196067 1.868405 29 48 0 3.442157 4.345502 5.682893 30 48 0 3.302710 -4.509745 4.576989 31 52 0 4.201780 5.230933 2.936992 32 52 0 4.063940 -4.748161 1.676812 33 48 0 -4.274887 0.218717 3.963055 34 52 0 -4.496185 0.665091 0.996432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.734736 0.000000 3 Te 6.407905 8.594191 0.000000 4 C 3.722191 1.916207 9.208633 0.000000 5 Cd 6.024180 8.408864 2.885951 9.500705 0.000000 6 C 5.031131 2.820711 10.102097 1.506724 10.569856 7 Cd 6.041150 8.367497 2.885204 8.496708 4.655616 8 O 5.319043 3.454173 9.550712 2.400433 10.318506 9 Cd 6.164041 7.538179 2.903355 8.112481 4.740363 10 O 6.031040 3.587331 11.318366 2.452643 11.690207 11 Te 2.918707 4.704413 6.880640 6.244845 5.219440 12 Te 2.940423 4.617380 6.853158 4.318471 7.163064 13 H 3.481401 2.500870 8.460188 1.090735 8.994108 14 Te 3.117345 3.263469 6.034836 4.073379 6.457650 15 H 4.105687 2.456537 9.907653 1.091717 10.061622 16 Te 6.748580 9.352293 5.226181 10.442302 2.885008 17 H 6.264643 4.257394 10.309441 3.262427 11.144180 18 Te 6.845914 8.667085 5.183421 10.165736 2.886716 19 Cd 4.634340 6.025578 6.125762 7.717986 4.260438 20 Cd 4.507105 6.993076 6.197598 8.115853 4.241635 21 Te 6.895873 8.597793 5.167705 8.092073 7.353415 22 Te 6.770132 9.313854 5.226383 9.405604 5.754372 23 Te 7.242929 8.015458 5.170461 9.000505 5.815328 24 Te 7.164281 7.851883 5.192549 7.801509 7.458333 25 Cd 4.536090 6.959590 6.198226 7.082623 6.083132 26 Cd 4.686044 5.951452 6.106589 5.225939 7.553004 27 Cd 5.104769 5.188801 6.235093 4.897763 7.782264 28 Cd 5.213742 5.411266 6.204613 6.667797 6.173249 29 Cd 6.605020 9.323637 5.580231 9.935959 4.573340 30 Cd 6.947863 8.076896 5.478179 9.510455 4.569126 31 Te 5.710554 8.124398 7.609162 8.711643 6.357932 32 Te 6.183131 6.473268 7.565037 8.182977 6.392047 33 Cd 6.920652 7.927663 5.465797 7.389198 7.898709 34 Te 6.162788 6.293801 7.565963 5.173328 9.376702 6 7 8 9 10 6 C 0.000000 7 Cd 9.547034 0.000000 8 O 1.392534 9.152454 0.000000 9 Cd 8.629146 4.748336 7.800986 0.000000 10 O 1.237560 10.759802 2.300116 9.807964 0.000000 11 Te 7.462753 7.191980 7.853838 7.192722 8.270599 12 Te 5.703905 5.197377 6.006659 7.174287 6.703805 13 H 2.151192 7.579357 2.516257 7.450464 3.258448 14 Te 4.569153 6.503657 4.062487 4.393121 5.676603 15 H 2.131890 8.993272 3.293147 9.029934 2.633499 16 Te 11.738556 5.752165 11.791511 7.439941 12.775126 17 H 1.963119 9.994838 0.984846 8.384303 2.388548 18 Te 11.066360 7.355157 10.853536 5.801503 12.051536 19 Cd 8.610585 7.570526 8.616483 6.009956 9.477503 20 Cd 9.498352 6.084322 9.817868 7.644749 10.417462 21 Te 8.902726 2.888409 8.365562 5.792863 10.071081 22 Te 10.693822 2.885052 10.637857 7.446990 11.807691 23 Te 9.269322 7.472401 8.435306 2.908909 10.284891 24 Te 7.942917 5.840024 6.812997 2.905392 9.073733 25 Cd 8.505808 4.242317 8.755473 7.654063 9.507949 26 Cd 6.122970 4.225099 5.810036 6.024699 7.259629 27 Cd 5.005320 6.187960 3.938004 4.255544 6.158907 28 Cd 6.933792 7.801108 6.352095 4.189447 7.845070 29 Cd 11.331255 4.573702 11.449235 7.988720 12.383371 30 Cd 10.062235 7.923209 9.585066 4.578280 11.018326 31 Te 10.207718 6.359943 10.678137 9.372171 11.073477 32 Te 8.602743 9.393729 8.384097 6.336082 9.327052 33 Cd 7.776330 4.574772 6.861049 4.556939 8.938205 34 Te 5.329082 6.386750 4.497791 6.359301 6.372201 11 12 13 14 15 11 Te 0.000000 12 Te 5.238746 0.000000 13 H 6.271536 3.591020 0.000000 14 Te 5.016136 5.066204 3.778625 0.000000 15 H 6.464169 4.347401 1.794127 5.044258 0.000000 16 Te 5.278639 7.446761 10.005204 8.288717 10.730087 17 H 8.719108 6.974051 3.467549 4.782247 4.047803 18 Te 5.241450 8.869438 9.929196 6.847668 10.777189 19 Cd 2.881118 7.223537 7.700755 4.954267 8.261779 20 Cd 2.875336 5.433143 7.844977 6.840839 8.233973 21 Te 8.914309 5.263398 7.023854 6.939746 8.576166 22 Te 7.476868 5.266303 8.565793 8.332923 9.588970 23 Te 7.640863 9.100127 8.645503 4.944135 9.987128 24 Te 9.040465 7.561213 7.030395 4.885088 8.782259 25 Cd 5.459189 2.873271 6.411470 6.888242 7.076909 26 Cd 7.249327 2.873799 4.154217 5.089893 5.643778 27 Cd 7.520459 5.592678 4.170746 2.867376 5.897198 28 Cd 5.707667 7.612616 6.575755 2.878174 7.610918 29 Cd 6.118373 6.098142 9.331033 8.587170 10.070512 30 Cd 6.199365 9.234048 9.316531 5.674981 10.330960 31 Te 5.127545 5.118211 8.324398 8.485929 8.554443 32 Te 5.263979 8.990812 8.332410 5.065949 8.918007 33 Cd 9.209583 6.152402 6.380267 5.706482 8.150458 34 Te 8.961789 5.204624 4.193860 5.158575 5.848224 16 17 18 19 20 16 Te 0.000000 17 H 12.706069 0.000000 18 Te 4.497382 11.573822 0.000000 19 Cd 5.422756 9.343344 2.958874 0.000000 20 Cd 2.950899 10.760507 5.330644 4.488173 0.000000 21 Te 8.526332 9.096340 9.826401 9.566638 8.302346 22 Te 5.321897 11.565156 8.518254 8.614798 5.522307 23 Te 8.601258 8.839629 5.354872 5.560404 8.748676 24 Te 9.940671 7.189407 8.630444 8.329589 9.741454 25 Cd 5.512272 9.730433 8.282192 7.387223 4.084841 26 Cd 8.585273 6.635015 9.556094 8.415557 7.366617 27 Cd 9.820731 4.456946 8.802878 7.519925 8.748306 28 Cd 8.445376 6.806874 5.481234 4.080081 7.620060 29 Cd 2.870979 12.412917 6.944353 7.223406 3.481211 30 Cd 6.960791 10.130550 2.858503 3.512326 7.235774 31 Te 4.553184 11.660445 8.071325 7.282446 2.894249 32 Te 8.151811 8.857086 4.516855 2.909002 7.352410 33 Cd 9.795569 7.395568 9.792759 9.330395 9.408333 34 Te 10.952592 4.994688 10.954755 9.664111 9.735408 21 22 23 24 25 21 Te 0.000000 22 Te 4.521415 0.000000 23 Te 8.649131 9.958662 0.000000 24 Te 5.359838 8.616298 4.677678 0.000000 25 Cd 5.369417 2.948751 9.796485 8.725133 0.000000 26 Cd 2.949620 5.379882 8.420737 5.538896 4.465677 27 Cd 5.510290 8.428093 5.660300 2.951700 7.558215 28 Cd 8.827651 9.867806 2.926578 5.521536 8.840824 29 Cd 6.965775 2.874495 9.900059 9.894636 3.472284 30 Cd 9.819035 9.817045 2.891623 7.081231 9.444668 31 Te 8.105935 4.560651 11.038528 11.002695 2.890956 32 Te 10.971463 10.984794 4.622450 8.241603 9.785536 33 Cd 2.863038 6.970214 7.089361 2.881200 7.226479 34 Te 4.527149 8.132099 8.342552 4.605716 7.317711 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.074061 0.000000 28 Cd 7.620560 4.837384 0.000000 29 Cd 7.187974 9.560280 9.603886 0.000000 30 Cd 9.388647 7.437374 3.402038 8.925125 0.000000 31 Te 7.258280 9.846600 9.930551 2.983452 9.918605 32 Te 9.714864 7.541552 2.856119 9.956405 3.007879 33 Cd 3.491158 3.429041 7.389466 8.918574 8.952946 34 Te 2.909630 2.856120 7.590775 9.926007 10.021081 31 32 33 34 31 Te 0.000000 32 Te 10.059293 0.000000 33 Cd 9.900959 9.971601 0.000000 34 Te 10.013355 10.150958 3.008168 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.053841 -0.208386 3.015889 2 16 0 -1.689571 0.610700 4.957124 3 52 0 0.346794 0.110838 -3.377351 4 6 0 -2.900541 -0.856739 5.185215 5 48 0 2.693743 1.294806 -2.186232 6 6 0 -4.259688 -0.356826 5.601177 7 48 0 0.225004 -2.638880 -2.512122 8 8 0 -5.051099 -0.039443 4.500229 9 48 0 -2.028763 1.540499 -2.515798 10 8 0 -4.673510 -0.232803 6.760886 11 52 0 2.544639 1.312976 3.031046 12 52 0 -0.234608 -3.110815 2.643338 13 1 0 -2.963977 -1.423477 4.255437 14 52 0 -2.332697 1.434451 1.865513 15 1 0 -2.485013 -1.474484 5.983697 16 52 0 5.173106 0.064091 -1.372984 17 1 0 -5.931592 0.286150 4.797961 18 52 0 3.084721 4.047037 -1.408100 19 48 0 2.090802 3.603492 1.343323 20 48 0 4.262395 -0.323826 1.406931 21 52 0 -2.149411 -4.238113 -2.128044 22 52 0 2.351916 -4.432772 -1.749414 23 52 0 -2.215279 4.410638 -2.080750 24 52 0 -4.717478 0.463797 -2.285960 25 48 0 2.104968 -3.780206 1.115600 26 48 0 -2.336668 -3.526793 0.728389 27 48 0 -4.444922 -0.042683 0.609160 28 48 0 -1.926232 4.082236 0.812944 29 48 0 4.571346 -2.728902 -1.090866 30 48 0 0.466856 5.192676 -1.335059 31 52 0 4.822515 -3.127765 1.855116 32 52 0 0.209895 5.807950 1.597985 33 48 0 -4.301799 -2.362615 -1.911901 34 52 0 -5.143639 -2.791699 0.944017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112192 0.0110370 0.0082491 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3257.2649012257 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12145 LenP2D= 29913. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.135014540 A.U. after 13 cycles Convg = 0.9051D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12145 LenP2D= 29913. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000136153 0.000438685 0.000367814 2 16 -0.000303330 0.000323474 -0.000500238 3 52 -0.000038783 -0.000221625 0.000273190 4 6 0.001178509 -0.000111836 0.000813734 5 48 -0.000036948 0.000010784 -0.000341650 6 6 -0.000192260 -0.000109649 -0.000496205 7 48 0.000068290 -0.000091983 -0.000180126 8 8 -0.000536225 -0.000243088 0.000335761 9 48 -0.000179220 0.000011027 -0.000145046 10 8 -0.000103949 0.000011813 -0.000186044 11 52 -0.000015334 -0.000093107 -0.000024462 12 52 0.000160256 -0.000007104 -0.000045217 13 1 -0.000065442 -0.000055696 -0.000187665 14 52 0.000037952 0.000186435 0.000345605 15 1 0.000200413 0.000220703 0.000037392 16 52 -0.000073082 0.000126414 -0.000096522 17 1 0.000071599 -0.000281798 -0.000029499 18 52 -0.000092019 -0.000056792 -0.000100449 19 48 0.000035399 0.000190944 0.000011979 20 48 0.000026169 -0.000176049 -0.000021783 21 52 0.000106035 -0.000070226 -0.000267347 22 52 0.000116648 -0.000041726 -0.000160113 23 52 0.000102476 0.000111824 0.000133663 24 52 0.000171560 0.000173567 -0.000060788 25 48 0.000064368 0.000047148 0.000011565 26 48 -0.000147850 0.000020751 0.000168143 27 48 -0.000212467 -0.000036424 -0.000081157 28 48 0.000055745 -0.000007161 -0.000287506 29 48 -0.000032400 -0.000058873 -0.000319397 30 48 -0.000061153 0.000176293 -0.000079954 31 52 -0.000188762 -0.000133738 0.000467132 32 52 -0.000092657 -0.000122393 0.000256803 33 48 0.000055827 -0.000045812 -0.000015755 34 52 0.000056790 -0.000084783 0.000404143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178509 RMS 0.000235348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001024970 RMS 0.000142866 Search for a local minimum. Step number 51 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 49 50 51 DE= -1.07D-04 DEPred=-1.69D-04 R= 6.38D-01 SS= 1.41D+00 RLast= 2.45D-01 DXNew= 2.5227D+00 7.3381D-01 Trust test= 6.38D-01 RLast= 2.45D-01 DXMaxT set to 1.50D+00 ITU= 1 1 0 -1 1 0 0 1 0 0 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 ITU= 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00129 0.00223 0.00444 0.00578 0.00665 Eigenvalues --- 0.01003 0.01067 0.01190 0.01398 0.01445 Eigenvalues --- 0.01520 0.01687 0.01736 0.01801 0.01929 Eigenvalues --- 0.02009 0.02302 0.02582 0.02680 0.02909 Eigenvalues --- 0.03766 0.04049 0.04137 0.04268 0.04378 Eigenvalues --- 0.04948 0.05114 0.05682 0.05844 0.05919 Eigenvalues --- 0.06161 0.06207 0.06332 0.06389 0.06500 Eigenvalues --- 0.06526 0.06648 0.06790 0.06854 0.06948 Eigenvalues --- 0.07033 0.07081 0.07187 0.07271 0.07319 Eigenvalues --- 0.07471 0.07497 0.07574 0.07632 0.07646 Eigenvalues --- 0.07706 0.07816 0.07930 0.07943 0.08123 Eigenvalues --- 0.08351 0.08367 0.08400 0.08681 0.08761 Eigenvalues --- 0.08884 0.09201 0.09242 0.09627 0.09951 Eigenvalues --- 0.10141 0.10522 0.10796 0.11179 0.11678 Eigenvalues --- 0.11762 0.12306 0.12482 0.13249 0.13500 Eigenvalues --- 0.14327 0.14513 0.14860 0.15196 0.15871 Eigenvalues --- 0.16531 0.16889 0.17560 0.17764 0.19666 Eigenvalues --- 0.20967 0.22974 0.23737 0.27150 0.29925 Eigenvalues --- 0.33087 0.37389 0.38519 0.44467 0.55644 Eigenvalues --- 0.85138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 RFO step: Lambda=-1.92895432D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73257 0.29669 -0.02926 Iteration 1 RMS(Cart)= 0.01817669 RMS(Int)= 0.00014305 Iteration 2 RMS(Cart)= 0.00021876 RMS(Int)= 0.00004846 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004846 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.16790 0.00023 0.00309 0.00182 0.00491 5.17281 R2 12.10919 0.00001 -0.00809 0.06657 0.05855 12.16773 R3 5.51556 -0.00011 -0.00320 0.00126 -0.00199 5.51357 R4 5.55659 -0.00013 -0.00319 -0.00217 -0.00538 5.55121 R5 5.89093 0.00002 0.00126 -0.00640 -0.00517 5.88576 R6 3.62111 -0.00082 -0.00071 -0.00078 -0.00149 3.61962 R7 5.45366 -0.00002 0.00032 0.00159 0.00199 5.45565 R8 5.45225 -0.00009 0.00023 0.00199 0.00231 5.45455 R9 5.48655 -0.00016 -0.00116 0.00446 0.00337 5.48991 R10 2.84730 0.00102 0.00121 0.00025 0.00146 2.84876 R11 2.06119 -0.00014 0.00004 -0.00004 0.00001 2.06120 R12 2.06305 0.00020 0.00018 -0.00008 0.00010 2.06315 R13 5.45187 -0.00006 0.00035 -0.00016 0.00021 5.45209 R14 5.45510 -0.00010 0.00036 -0.00109 -0.00070 5.45440 R15 2.63151 0.00074 0.00078 0.00005 0.00083 2.63234 R16 2.33865 0.00019 0.00053 -0.00046 0.00007 2.33872 R17 5.45830 -0.00009 -0.00032 -0.00022 -0.00052 5.45779 R18 5.45196 -0.00005 0.00042 -0.00079 -0.00036 5.45160 R19 1.86109 0.00015 0.00055 -0.00042 0.00013 1.86122 R20 5.49704 -0.00017 -0.00023 -0.00006 -0.00028 5.49676 R21 5.49040 -0.00022 0.00002 0.00005 0.00007 5.49047 R22 5.44452 -0.00009 -0.00008 -0.00038 -0.00049 5.44403 R23 5.43360 -0.00014 -0.00028 -0.00189 -0.00219 5.43141 R24 5.42969 -0.00010 -0.00030 0.00104 0.00072 5.43041 R25 5.43069 0.00012 0.00057 0.00277 0.00332 5.43402 R26 5.41855 0.00014 0.00193 -0.00149 0.00043 5.41899 R27 5.43896 -0.00001 -0.00039 -0.00072 -0.00111 5.43785 R28 5.57639 -0.00034 -0.00201 -0.00092 -0.00295 5.57344 R29 5.42536 -0.00008 -0.00064 -0.00194 -0.00261 5.42275 R30 5.59146 -0.00018 -0.00120 -0.00072 -0.00194 5.58952 R31 5.40179 -0.00014 -0.00042 -0.00257 -0.00303 5.39876 R32 5.49722 0.00006 -0.00114 0.00167 0.00053 5.49775 R33 5.46934 -0.00004 0.00011 -0.00054 -0.00043 5.46891 R34 5.57397 -0.00031 -0.00143 -0.00084 -0.00229 5.57169 R35 5.41036 -0.00006 -0.00078 -0.00168 -0.00251 5.40785 R36 5.57233 -0.00036 -0.00225 -0.00164 -0.00391 5.56842 R37 5.43201 -0.00009 -0.00072 -0.00146 -0.00221 5.42980 R38 5.53043 -0.00001 -0.00115 -0.00146 -0.00261 5.52782 R39 5.46438 -0.00011 -0.00049 0.00018 -0.00035 5.46403 R40 5.57790 -0.00018 -0.00394 0.00017 -0.00378 5.57412 R41 5.44468 -0.00010 0.00037 -0.00107 -0.00073 5.44394 R42 5.46312 -0.00015 -0.00006 0.00110 0.00104 5.46415 R43 5.49840 -0.00007 -0.00150 0.00164 0.00015 5.49855 R44 5.39728 -0.00011 0.00108 -0.00147 -0.00039 5.39689 R45 5.39728 -0.00006 -0.00011 0.00029 0.00019 5.39747 A1 2.37813 0.00001 0.00089 -0.00241 -0.00155 2.37657 A2 1.96518 -0.00026 0.00047 -0.01270 -0.01223 1.95295 A3 1.89974 0.00011 -0.00367 0.00794 0.00427 1.90401 A4 1.17673 0.00008 -0.00061 0.00340 0.00278 1.17951 A5 1.51096 0.00008 0.00147 0.00219 0.00365 1.51461 A6 1.49798 0.00004 0.00134 0.00406 0.00539 1.50337 A7 1.20314 -0.00008 0.00171 -0.00669 -0.00495 1.19818 A8 2.21290 0.00009 0.00110 0.00359 0.00468 2.21759 A9 1.96119 -0.00001 0.00015 -0.00110 -0.00094 1.96025 A10 1.98050 -0.00005 0.00115 -0.00201 -0.00084 1.97966 A11 1.83175 0.00030 0.00344 -0.00262 0.00082 1.83258 A12 1.20877 -0.00009 -0.00207 -0.01316 -0.01521 1.19356 A13 1.21471 -0.00007 -0.00206 -0.01246 -0.01452 1.20019 A14 1.25672 0.00004 -0.00162 -0.00946 -0.01111 1.24561 A15 1.87711 -0.00009 -0.00227 -0.01295 -0.01539 1.86172 A16 1.91868 0.00002 -0.00208 -0.01129 -0.01356 1.90512 A17 1.92385 -0.00005 -0.00148 -0.01109 -0.01276 1.91109 A18 1.92713 -0.00001 -0.00101 0.00148 0.00047 1.92760 A19 1.91048 0.00009 0.00025 -0.00056 -0.00031 1.91017 A20 1.85444 -0.00012 0.00124 -0.00027 0.00097 1.85541 A21 1.93399 -0.00014 0.00012 -0.00137 -0.00124 1.93275 A22 1.90621 0.00022 0.00020 0.00020 0.00040 1.90661 A23 1.93007 -0.00004 -0.00078 0.00059 -0.00019 1.92988 A24 2.26558 0.00005 0.00070 0.00366 0.00433 2.26992 A25 2.23006 0.00001 0.00029 0.00316 0.00342 2.23348 A26 1.78681 -0.00006 -0.00086 -0.00624 -0.00720 1.77961 A27 1.94982 0.00021 0.00060 0.00018 0.00079 1.95061 A28 2.20631 -0.00005 -0.00013 -0.00045 -0.00058 2.20573 A29 2.12703 -0.00016 -0.00047 0.00027 -0.00020 2.12683 A30 2.21711 0.00004 -0.00002 0.00286 0.00285 2.21996 A31 2.26627 0.00002 0.00054 0.00364 0.00418 2.27045 A32 1.79939 -0.00007 -0.00042 -0.00618 -0.00670 1.79269 A33 1.92244 0.00009 -0.00027 -0.00028 -0.00054 1.92190 A34 2.19284 -0.00008 0.00074 -0.00052 0.00023 2.19307 A35 2.21203 0.00002 -0.00037 0.00072 0.00036 2.21239 A36 1.86971 0.00006 -0.00112 -0.00155 -0.00276 1.86695 A37 1.85139 -0.00002 0.00022 -0.00213 -0.00192 1.84947 A38 1.78254 -0.00009 -0.00039 -0.00311 -0.00350 1.77904 A39 1.78830 -0.00006 0.00177 0.00022 0.00198 1.79028 A40 1.79000 -0.00007 -0.00013 -0.00508 -0.00522 1.78478 A41 1.87450 0.00000 -0.00091 -0.00271 -0.00363 1.87087 A42 1.77989 -0.00003 0.00176 -0.00229 -0.00054 1.77935 A43 2.04222 0.00007 0.00042 0.00365 0.00405 2.04627 A44 2.10790 0.00001 -0.00047 0.00382 0.00331 2.11122 A45 2.00172 -0.00004 -0.00105 0.00183 0.00070 2.00242 A46 1.62723 0.00001 -0.00025 0.00410 0.00391 1.63114 A47 1.83648 -0.00001 -0.00109 0.00025 -0.00086 1.83562 A48 1.28164 -0.00003 -0.00043 -0.00008 -0.00052 1.28112 A49 1.63308 0.00001 0.00007 0.00249 0.00262 1.63570 A50 1.83896 -0.00008 -0.00089 -0.00028 -0.00118 1.83778 A51 1.29604 0.00002 -0.00020 0.00108 0.00087 1.29690 A52 2.22809 0.00001 -0.00205 -0.00153 -0.00361 2.22448 A53 2.28238 0.00016 0.00148 0.00198 0.00347 2.28584 A54 1.75687 -0.00017 0.00026 -0.00030 -0.00002 1.75685 A55 2.26745 0.00007 -0.00133 -0.00248 -0.00383 2.26362 A56 2.18909 0.00025 0.00093 0.00208 0.00303 2.19211 A57 1.78596 -0.00033 -0.00029 -0.00010 -0.00039 1.78558 A58 1.61825 0.00001 -0.00073 0.00416 0.00348 1.62173 A59 1.83936 -0.00004 -0.00144 0.00076 -0.00069 1.83867 A60 1.28824 0.00004 -0.00061 0.00265 0.00203 1.29027 A61 1.62834 0.00007 -0.00019 0.00419 0.00405 1.63239 A62 1.83507 0.00003 -0.00099 0.00073 -0.00028 1.83480 A63 1.27750 -0.00009 -0.00062 0.00101 0.00037 1.27787 A64 1.60163 0.00000 0.00056 0.00100 0.00158 1.60321 A65 1.81928 0.00002 -0.00111 0.00105 -0.00008 1.81920 A66 1.24903 -0.00006 0.00047 -0.00098 -0.00050 1.24853 A67 1.62655 0.00000 -0.00206 0.00295 0.00091 1.62746 A68 1.81347 0.00002 -0.00176 0.00165 -0.00013 1.81334 A69 1.25667 -0.00006 0.00002 -0.00021 -0.00019 1.25648 A70 2.26056 -0.00002 -0.00145 0.00018 -0.00129 2.25928 A71 2.18563 0.00025 0.00065 0.00207 0.00273 2.18837 A72 1.79236 -0.00023 0.00003 -0.00175 -0.00172 1.79064 A73 2.25721 0.00001 -0.00178 -0.00070 -0.00251 2.25470 A74 2.23915 0.00019 0.00154 0.00296 0.00452 2.24367 A75 1.76597 -0.00021 0.00008 -0.00171 -0.00161 1.76436 A76 1.99257 0.00001 0.00166 -0.00628 -0.00462 1.98795 A77 2.24551 0.00007 -0.00225 0.00254 0.00030 2.24581 A78 1.83129 -0.00014 -0.00024 0.00054 0.00028 1.83157 A79 2.03855 -0.00002 -0.00185 -0.00383 -0.00568 2.03286 A80 2.16633 0.00011 0.00109 -0.00001 0.00110 2.16743 A81 1.85234 -0.00012 -0.00036 0.00090 0.00052 1.85286 A82 2.36882 -0.00006 0.00057 -0.00509 -0.00457 2.36424 A83 2.39571 0.00005 0.00075 -0.00424 -0.00355 2.39216 A84 1.56791 0.00001 0.00073 -0.00105 -0.00035 1.56755 A85 1.57244 -0.00003 0.00023 -0.00176 -0.00155 1.57089 A86 2.40577 -0.00002 0.00138 -0.00456 -0.00324 2.40253 A87 1.56927 0.00000 0.00141 -0.00380 -0.00241 1.56686 D1 1.56991 -0.00006 -0.01853 0.02244 0.00389 1.57380 D2 -2.79432 -0.00024 -0.01473 0.00807 -0.00665 -2.80097 D3 -0.24890 -0.00026 -0.01690 0.00830 -0.00861 -0.25751 D4 1.64120 -0.00033 -0.01456 0.00426 -0.01029 1.63091 D5 2.15840 -0.00023 0.00353 -0.01736 -0.01384 2.14455 D6 -2.04776 -0.00024 0.00336 -0.01714 -0.01377 -2.06153 D7 0.05671 -0.00028 0.00381 -0.01736 -0.01356 0.04315 D8 0.07078 0.00007 0.00060 0.00088 0.00148 0.07226 D9 2.14781 0.00006 0.00043 0.00110 0.00155 2.14936 D10 -2.03091 0.00001 0.00088 0.00088 0.00177 -2.02914 D11 -2.15094 -0.00001 -0.00015 -0.00191 -0.00209 -2.15302 D12 -0.07391 -0.00002 -0.00032 -0.00170 -0.00201 -0.07592 D13 2.03056 -0.00007 0.00013 -0.00192 -0.00180 2.02876 D14 2.08785 0.00004 -0.00032 0.00035 0.00001 2.08787 D15 -2.11830 0.00003 -0.00049 0.00057 0.00009 -2.11822 D16 -0.01383 -0.00001 -0.00004 0.00034 0.00030 -0.01353 D17 -1.53796 -0.00004 -0.00140 0.00465 0.00326 -1.53470 D18 2.87847 0.00007 -0.00324 0.00622 0.00298 2.88145 D19 0.89459 -0.00009 0.00067 -0.00188 -0.00120 0.89339 D20 -0.97217 0.00002 -0.00118 -0.00031 -0.00148 -0.97365 D21 2.32915 0.00001 0.00330 0.00432 0.00765 2.33680 D22 0.46240 0.00012 0.00146 0.00589 0.00737 0.46977 D23 -0.24934 -0.00004 -0.00189 0.00422 0.00232 -0.24702 D24 -2.11609 0.00007 -0.00374 0.00579 0.00204 -2.11405 D25 -2.89615 0.00007 0.00170 -0.00054 0.00120 -2.89495 D26 1.51922 0.00013 0.00012 0.00487 0.00501 1.52423 D27 0.98243 0.00001 0.00114 -0.00176 -0.00062 0.98180 D28 -0.88540 0.00007 -0.00044 0.00365 0.00319 -0.88220 D29 -0.45858 -0.00010 -0.00155 -0.00701 -0.00858 -0.46716 D30 -2.32641 -0.00004 -0.00313 -0.00160 -0.00477 -2.33117 D31 2.11472 -0.00004 0.00343 -0.00664 -0.00320 2.11152 D32 0.24690 0.00002 0.00185 -0.00123 0.00061 0.24751 D33 -1.77904 -0.00019 0.00044 -0.00344 -0.00298 -1.78202 D34 1.91879 -0.00025 0.00289 -0.02202 -0.01913 1.89966 D35 1.30975 0.00001 -0.00240 0.00974 0.00737 1.31712 D36 -1.27561 -0.00004 0.00006 -0.00883 -0.00878 -1.28439 D37 2.65073 0.00007 0.00014 0.00946 0.00963 2.66035 D38 0.06537 0.00001 0.00260 -0.00911 -0.00652 0.05885 D39 -0.00602 -0.00002 -0.00436 0.00750 0.00316 -0.00287 D40 -2.59138 -0.00007 -0.00191 -0.01107 -0.01299 -2.60437 D41 -2.60979 0.00001 -0.02340 0.00513 -0.01828 -2.62807 D42 -0.47616 -0.00011 -0.02375 0.00401 -0.01973 -0.49589 D43 1.60838 -0.00017 -0.02383 0.00426 -0.01957 1.58881 D44 1.52003 0.00001 0.00260 0.00889 0.01156 1.53158 D45 -1.57308 -0.00008 -0.00283 -0.01020 -0.01308 -1.58616 D46 0.48528 0.00009 0.00491 0.02379 0.02856 0.51384 D47 -2.60783 0.00001 -0.00052 0.00469 0.00392 -2.60391 D48 2.58018 -0.00002 0.00063 -0.00390 -0.00304 2.57714 D49 -0.51293 -0.00010 -0.00480 -0.02300 -0.02768 -0.54061 D50 1.58699 0.00008 0.00300 0.00750 0.01054 1.59753 D51 -1.51843 0.00004 -0.00270 -0.00654 -0.00930 -1.52773 D52 2.61800 -0.00002 0.00068 -0.00785 -0.00693 2.61107 D53 -0.48742 -0.00006 -0.00502 -0.02189 -0.02677 -0.51419 D54 0.52638 0.00005 0.00537 0.02006 0.02531 0.55170 D55 -2.57904 0.00000 -0.00033 0.00602 0.00548 -2.57356 D56 1.67062 -0.00002 0.00217 0.00665 0.00885 1.67946 D57 -1.63001 -0.00003 -0.00427 -0.00589 -0.01019 -1.64020 D58 0.63955 0.00008 0.00445 0.02180 0.02610 0.66565 D59 -2.66108 0.00007 -0.00200 0.00927 0.00706 -2.65402 D60 2.70584 -0.00005 -0.00047 -0.00783 -0.00810 2.69774 D61 -0.59478 -0.00006 -0.00691 -0.02036 -0.02714 -0.62193 D62 1.52649 -0.00008 0.00939 -0.02703 -0.01764 1.50884 D63 -1.62259 0.00001 0.01068 -0.02768 -0.01700 -1.63959 D64 -0.59327 -0.00010 0.00967 -0.02641 -0.01673 -0.61001 D65 2.54083 -0.00001 0.01097 -0.02706 -0.01609 2.52474 D66 -2.72363 -0.00010 0.01044 -0.02639 -0.01596 -2.73958 D67 0.41048 -0.00001 0.01173 -0.02704 -0.01531 0.39517 D68 -1.63315 -0.00010 -0.00334 -0.01624 -0.01961 -1.65276 D69 -0.34679 -0.00013 -0.00382 -0.01523 -0.01909 -0.36588 D70 1.46921 -0.00003 0.00106 -0.00064 0.00041 1.46962 D71 2.75558 -0.00006 0.00058 0.00036 0.00092 2.75650 D72 1.58473 0.00008 0.00268 0.01575 0.01844 1.60318 D73 0.28192 0.00005 0.00286 0.01396 0.01683 0.29875 D74 -1.51873 0.00001 -0.00161 0.00057 -0.00102 -1.51976 D75 -2.82155 -0.00002 -0.00143 -0.00122 -0.00263 -2.82419 D76 -3.13927 0.00026 0.00462 0.00529 0.00990 -3.12937 D77 0.00942 0.00017 0.00339 0.00591 0.00929 0.01871 D78 -1.61431 -0.00007 -0.00239 -0.01325 -0.01565 -1.62996 D79 -0.32360 -0.00003 -0.00317 -0.00939 -0.01258 -0.33618 D80 1.49877 -0.00003 0.00211 -0.00206 0.00005 1.49882 D81 2.78949 0.00001 0.00133 0.00180 0.00312 2.79261 D82 1.63234 0.00002 0.00339 0.01429 0.01770 1.65004 D83 0.34994 0.00010 0.00406 0.01215 0.01624 0.36618 D84 -1.47961 -0.00002 -0.00128 0.00268 0.00140 -1.47821 D85 -2.76201 0.00006 -0.00061 0.00054 -0.00007 -2.76208 D86 -1.74324 0.00000 -0.00272 -0.01268 -0.01544 -1.75868 D87 -0.49669 -0.00006 -0.00203 -0.01349 -0.01554 -0.51223 D88 1.53155 0.00001 0.00265 -0.00235 0.00029 1.53183 D89 2.77810 -0.00005 0.00334 -0.00316 0.00019 2.77828 D90 1.69318 0.00000 0.00517 0.01095 0.01616 1.70934 D91 0.43231 0.00006 0.00560 0.01049 0.01613 0.44844 D92 -1.58350 -0.00002 -0.00015 0.00034 0.00019 -1.58331 D93 -2.84437 0.00004 0.00029 -0.00012 0.00016 -2.84421 D94 -1.82430 0.00007 0.00213 0.00264 0.00480 -1.81950 D95 1.08905 0.00003 -0.00005 0.00363 0.00361 1.09265 D96 0.03832 -0.00006 0.00243 -0.00134 0.00111 0.03942 D97 2.95166 -0.00010 0.00025 -0.00035 -0.00009 2.95157 D98 1.82993 -0.00002 -0.00206 -0.00280 -0.00486 1.82507 D99 -0.95395 0.00006 0.00090 -0.00069 0.00020 -0.95375 D100 -0.08523 0.00005 -0.00271 0.00039 -0.00233 -0.08755 D101 -2.86911 0.00013 0.00025 0.00249 0.00274 -2.86637 D102 -1.83270 -0.00002 0.00213 0.00290 0.00504 -1.82766 D103 0.93600 -0.00010 -0.00095 0.00459 0.00365 0.93965 D104 0.10688 -0.00005 0.00168 -0.00232 -0.00063 0.10625 D105 2.87558 -0.00013 -0.00140 -0.00064 -0.00203 2.87356 D106 1.79621 -0.00004 -0.00017 -0.00437 -0.00456 1.79165 D107 -1.08534 0.00002 0.00078 -0.00755 -0.00680 -1.09214 D108 -0.07871 0.00004 -0.00043 0.00297 0.00252 -0.07619 D109 -2.96026 0.00011 0.00052 -0.00021 0.00028 -2.95997 D110 -1.99849 -0.00002 0.00418 -0.00774 -0.00358 -2.00207 D111 0.37677 -0.00017 0.00308 -0.01310 -0.01003 0.36673 D112 0.62032 0.00004 0.00203 0.01030 0.01232 0.63264 D113 2.99558 -0.00011 0.00093 0.00494 0.00586 3.00144 D114 1.92909 0.00004 -0.00214 0.00683 0.00469 1.93377 D115 -0.44306 0.00014 -0.00026 0.01087 0.01062 -0.43244 D116 -0.66831 -0.00004 -0.00018 -0.01187 -0.01205 -0.68036 D117 -3.04046 0.00006 0.00170 -0.00783 -0.00612 -3.04658 D118 -0.59721 -0.00005 0.00124 -0.00256 -0.00136 -0.59858 D119 2.24802 -0.00004 -0.00095 -0.00382 -0.00481 2.24321 D120 -2.42852 -0.00004 0.00230 -0.00162 0.00067 -2.42785 D121 0.41671 -0.00003 0.00011 -0.00288 -0.00278 0.41393 D122 0.17568 0.00012 0.00206 -0.00441 -0.00239 0.17328 D123 1.72651 0.00013 0.00200 -0.00008 0.00194 1.72845 D124 0.67517 0.00008 -0.00087 0.00464 0.00381 0.67897 D125 -2.29116 0.00007 0.00057 0.00357 0.00418 -2.28697 D126 2.50717 -0.00001 -0.00182 0.00365 0.00186 2.50902 D127 -0.45916 -0.00001 -0.00038 0.00258 0.00223 -0.45693 D128 -0.14393 -0.00004 0.00081 0.00219 0.00303 -0.14090 D129 -1.70433 -0.00008 0.00054 -0.00087 -0.00036 -1.70469 D130 -1.29997 0.00014 0.00261 -0.00343 -0.00083 -1.30079 D131 1.65833 0.00011 0.00056 -0.00285 -0.00230 1.65603 D132 1.21095 -0.00029 -0.00236 -0.00164 -0.00400 1.20695 D133 -1.65217 -0.00026 0.00021 0.00056 0.00078 -1.65139 D134 -0.63313 -0.00006 -0.00079 -0.00504 -0.00587 -0.63901 D135 2.30127 -0.00007 -0.00129 -0.00196 -0.00329 2.29798 D136 -2.46988 -0.00002 0.00048 -0.00456 -0.00410 -2.47398 D137 0.46452 -0.00003 -0.00001 -0.00148 -0.00152 0.46300 D138 0.16354 0.00000 0.00234 -0.00989 -0.00758 0.15596 D139 1.70567 0.00002 0.00181 -0.00488 -0.00305 1.70262 D140 0.58706 0.00006 -0.00137 0.00393 0.00260 0.58966 D141 -2.24454 0.00006 0.00100 0.00195 0.00299 -2.24155 D142 2.41666 0.00007 -0.00233 0.00342 0.00110 2.41776 D143 -0.41495 0.00007 0.00004 0.00145 0.00150 -0.41345 D144 -0.17685 -0.00011 -0.00217 0.00566 0.00353 -0.17332 D145 -1.72816 -0.00015 -0.00210 0.00108 -0.00103 -1.72919 D146 -0.27826 0.00008 -0.00049 0.00433 0.00378 -0.27448 D147 2.22036 0.00008 -0.00131 0.00100 -0.00035 2.22001 D148 -2.10080 0.00005 0.00089 0.00350 0.00438 -2.09642 D149 0.39783 0.00006 0.00007 0.00017 0.00024 0.39807 D150 0.24192 0.00006 -0.00135 -0.00209 -0.00347 0.23846 D151 1.76164 0.00004 -0.00023 -0.00163 -0.00185 1.75979 D152 0.33346 -0.00005 -0.00091 -0.00327 -0.00413 0.32933 D153 -2.21320 0.00000 0.00103 -0.00078 0.00029 -2.21291 D154 2.14140 -0.00003 -0.00211 -0.00248 -0.00456 2.13684 D155 -0.40526 0.00002 -0.00016 0.00001 -0.00014 -0.40540 D156 -0.21120 -0.00001 -0.00337 0.00922 0.00588 -0.20532 D157 -1.76193 0.00001 -0.00173 0.00664 0.00490 -1.75704 D158 -1.19568 0.00033 0.00257 -0.00137 0.00119 -1.19449 D159 1.65370 0.00027 -0.00017 0.00010 -0.00008 1.65362 D160 1.26110 -0.00018 -0.00072 0.00288 0.00217 1.26328 D161 -1.67633 -0.00014 0.00032 0.00045 0.00079 -1.67554 D162 -0.79458 0.00031 0.00012 0.01047 0.01059 -0.78399 D163 1.63307 0.00021 -0.00016 0.00308 0.00291 1.63598 D164 0.80340 -0.00025 -0.00212 -0.00689 -0.00901 0.79440 D165 -1.63526 -0.00019 0.00023 -0.00149 -0.00124 -1.63650 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.106750 0.001800 NO RMS Displacement 0.018191 0.001200 NO Predicted change in Energy=-5.593877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.628097 0.812201 0.422145 2 16 0 0.963217 -0.378785 -1.951140 3 52 0 0.471076 -0.294247 6.658838 4 6 0 -0.678200 0.454156 -2.481040 5 48 0 3.302457 -0.208373 6.101428 6 6 0 -1.513637 -0.499902 -3.296130 7 48 0 -0.613511 2.248848 5.829510 8 8 0 -2.308407 -1.310032 -2.488414 9 48 0 -0.743707 -2.421954 5.097752 10 8 0 -1.533752 -0.587618 -4.530452 11 52 0 4.455788 0.472140 1.055571 12 52 0 0.018623 3.246327 0.759726 13 1 0 -1.221592 0.782554 -1.594141 14 52 0 0.001852 -1.813363 0.825285 15 1 0 -0.401825 1.309741 -3.100360 16 52 0 5.116840 2.034155 6.046682 17 1 0 -2.834578 -1.930177 -3.043953 18 52 0 5.040173 -2.401415 5.392978 19 48 0 4.653368 -2.021089 2.485298 20 48 0 4.836962 2.418372 3.135905 21 52 0 -3.274169 2.771440 4.834960 22 52 0 0.622672 4.853715 5.734906 23 52 0 0.450520 -5.017167 4.550424 24 52 0 -3.488806 -2.535474 4.152728 25 48 0 1.385546 4.589637 2.900967 26 48 0 -2.445155 2.468019 2.021814 27 48 0 -2.781021 -1.548693 1.464602 28 48 0 1.255147 -4.186499 1.863542 29 48 0 3.449316 4.340703 5.680930 30 48 0 3.296571 -4.507029 4.563444 31 52 0 4.203627 5.235694 2.943705 32 52 0 4.048928 -4.745181 1.661945 33 48 0 -4.277076 0.230196 3.983106 34 52 0 -4.510342 0.680101 1.019440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.737333 0.000000 3 Te 6.438887 8.624446 0.000000 4 C 3.725007 1.915420 9.242202 0.000000 5 Cd 6.008271 8.387189 2.887005 9.483846 0.000000 6 C 5.041594 2.821077 10.152968 1.507499 10.563799 7 Cd 6.027301 8.362359 2.886424 8.502373 4.631056 8 O 5.335849 3.443750 9.614029 2.402081 10.318955 9 Cd 6.160075 7.534920 2.905138 8.106441 4.720037 10 O 6.040281 3.596014 11.371262 2.453029 11.686300 11 Te 2.917655 4.686410 6.918228 6.234242 5.220531 12 Te 2.937574 4.624121 6.894918 4.334091 7.159071 13 H 3.490990 2.499910 8.493309 1.090738 8.981689 14 Te 3.114608 3.269675 6.046340 4.066435 6.427105 15 H 4.095872 2.456658 9.928579 1.091772 10.034903 16 Te 6.730522 9.329524 5.232524 10.430768 2.885119 17 H 6.280918 4.245504 10.380162 3.263722 11.147457 18 Te 6.832187 8.639947 5.188373 10.141708 2.886347 19 Cd 4.629947 5.999697 6.155647 7.695256 4.264657 20 Cd 4.499011 6.979113 6.231398 8.113274 4.248391 21 Te 6.880680 8.598286 5.172217 8.101402 7.330432 22 Te 6.750566 9.304318 5.232413 9.410109 5.739365 23 Te 7.239538 8.002986 5.172215 8.980583 5.802039 24 Te 7.162882 7.856783 5.194646 7.800274 7.438688 25 Cd 4.524645 6.957479 6.229781 7.094170 6.077696 26 Cd 4.678895 5.958662 6.134860 5.239605 7.539322 27 Cd 5.108900 5.201472 6.255386 4.899118 7.765650 28 Cd 5.215719 5.397751 6.225694 6.644464 6.162520 29 Cd 6.589536 9.311431 5.595443 9.937775 4.570829 30 Cd 6.944665 8.057713 5.488318 9.488778 4.565509 31 Te 5.706042 8.122939 7.636386 8.724861 6.357765 32 Te 6.187247 6.453016 7.588200 8.157400 6.391311 33 Cd 6.920277 7.940202 5.475356 7.401841 7.882192 34 Te 6.168844 6.317076 7.587271 5.195164 9.362468 6 7 8 9 10 6 C 0.000000 7 Cd 9.573043 0.000000 8 O 1.392974 9.204681 0.000000 9 Cd 8.645480 4.729568 7.825252 0.000000 10 O 1.237598 10.780593 2.300411 9.833172 0.000000 11 Te 7.450919 7.186444 7.841575 7.193730 8.258410 12 Te 5.729923 5.205504 6.060190 7.178373 6.715280 13 H 2.150988 7.591468 2.521866 7.434964 3.255263 14 Te 4.583442 6.474759 4.070778 4.379523 5.704774 15 H 2.132899 8.981610 3.297385 9.013960 2.631804 16 Te 11.733405 5.738482 11.796853 7.423166 12.766355 17 H 1.963202 10.056626 0.984915 8.420270 2.388366 18 Te 11.048474 7.333461 10.830932 5.791447 12.040798 19 Cd 8.588997 7.560168 8.585437 6.009495 9.463406 20 Cd 9.498289 6.082097 9.828035 7.643395 10.411292 21 Te 8.939562 2.888137 8.439367 5.783048 10.100656 22 Te 10.713759 2.884862 10.686720 7.430230 11.816761 23 Te 9.264556 7.454073 8.420200 2.908759 10.296628 24 Te 7.970591 5.828264 6.855641 2.905430 9.111201 25 Cd 8.527172 4.248751 8.803227 7.649967 9.515895 26 Cd 6.160909 4.231018 5.885110 6.022305 7.286958 27 Cd 5.036943 6.178336 3.988315 4.255938 6.198389 28 Cd 6.919492 7.786815 6.317634 4.191557 7.849398 29 Cd 11.342396 4.572144 11.481305 7.978413 12.385137 30 Cd 10.048286 7.907815 9.558518 4.577867 11.017837 31 Te 10.223488 6.360341 10.712658 9.367796 11.076620 32 Te 8.575956 9.382078 8.333153 6.338099 9.316514 33 Cd 7.820288 4.572294 6.937473 4.556428 8.981944 34 Te 5.384867 6.386159 4.595018 6.359474 6.424057 11 12 13 14 15 11 Te 0.000000 12 Te 5.241381 0.000000 13 H 6.272956 3.626156 0.000000 14 Te 5.011397 5.060143 3.753562 0.000000 15 H 6.447461 4.339056 1.794056 5.032636 0.000000 16 Te 5.271439 7.443996 10.006218 8.260114 10.707419 17 H 8.702106 7.028864 3.473123 4.798956 4.051979 18 Te 5.235640 8.864536 9.907937 6.826003 10.748248 19 Cd 2.880859 7.225243 7.682279 4.943218 8.237050 20 Cd 2.874179 5.435819 7.858455 6.828239 8.219791 21 Te 8.906334 5.260753 7.035771 6.915940 8.564825 22 Te 7.469079 5.263172 8.584323 8.302995 9.574512 23 Te 7.641247 9.101718 8.613270 4.933794 9.964475 24 Te 9.041830 7.565960 7.012566 4.876271 8.770543 25 Cd 5.457623 2.873651 6.441820 6.871788 7.068829 26 Cd 7.248460 2.875558 4.172892 5.074422 5.635022 27 Cd 7.524791 5.597060 4.149994 2.867605 5.888133 28 Cd 5.709627 7.615400 6.540742 2.877586 7.589106 29 Cd 6.113322 6.097996 9.349035 8.563576 10.056295 30 Cd 6.200086 9.237302 9.290282 5.664348 10.307611 31 Te 5.130310 5.122656 8.357961 8.475366 8.553012 32 Te 5.268175 8.995642 8.302791 5.066989 8.896676 33 Cd 9.213680 6.159566 6.383320 5.697121 8.146071 34 Te 8.968614 5.211957 4.202045 5.158968 5.852274 16 17 18 19 20 16 Te 0.000000 17 H 12.711436 0.000000 18 Te 4.484138 11.550566 0.000000 19 Cd 5.416943 9.308610 2.957849 0.000000 20 Cd 2.949336 10.768150 5.325977 4.490636 0.000000 21 Te 8.510046 9.185625 9.808063 9.556940 8.294691 22 Te 5.314571 11.620763 8.501067 8.606358 5.517784 23 Te 8.586878 8.831531 5.349483 5.559241 8.748085 24 Te 9.926012 7.251663 8.619726 8.327059 9.741301 25 Cd 5.508953 9.780567 8.272921 7.386010 4.084343 26 Cd 8.577387 6.719953 9.544961 8.411655 7.367014 27 Cd 9.808591 4.524983 8.793768 7.518985 8.750116 28 Cd 8.432549 6.774979 5.474475 4.077192 7.620541 29 Cd 2.869595 12.447282 6.933247 7.220402 3.478228 30 Cd 6.949853 10.104634 2.856901 3.512760 7.236840 31 Te 4.551074 11.693506 8.063757 7.285143 2.894020 32 Te 8.144063 8.800703 4.516239 2.909285 7.355954 33 Cd 9.785615 7.491834 9.783877 9.330839 9.411246 34 Te 10.944827 5.112035 10.946960 9.665338 9.740283 21 22 23 24 25 21 Te 0.000000 22 Te 4.509007 0.000000 23 Te 8.638094 9.943186 0.000000 24 Te 5.354890 8.602770 4.672821 0.000000 25 Cd 5.362752 2.946680 9.792122 8.723154 0.000000 26 Cd 2.948410 5.374957 8.414679 5.537594 4.466368 27 Cd 5.501459 8.414954 5.656454 2.949697 7.556621 28 Cd 8.817990 9.854591 2.925196 5.520086 8.838202 29 Cd 6.955825 2.873327 9.891439 9.887100 3.471211 30 Cd 9.809406 9.805385 2.891438 7.077927 9.442731 31 Te 8.097334 4.556309 11.035783 11.001196 2.891504 32 Te 10.963365 10.975748 4.622318 8.240403 9.786092 33 Cd 2.861712 6.960837 7.085678 2.880811 7.227796 34 Te 4.523274 8.124192 8.338877 4.604449 7.320253 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.069062 0.000000 28 Cd 7.615766 4.838164 0.000000 29 Cd 7.186158 9.554031 9.596875 0.000000 30 Cd 9.385019 7.435838 3.399945 8.919331 0.000000 31 Te 7.260593 9.848907 9.931667 2.976977 9.918011 32 Te 9.712511 7.543519 2.856218 9.953144 3.006901 33 Cd 3.494346 3.427169 7.389536 8.914931 8.951995 34 Te 2.909708 2.855914 7.591915 9.923993 10.020687 31 32 33 34 31 Te 0.000000 32 Te 10.064030 0.000000 33 Cd 9.902408 9.973189 0.000000 34 Te 10.019455 10.154191 3.006683 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.067288 -0.211776 3.010121 2 16 0 -1.673064 0.608148 4.957400 3 52 0 0.338499 0.115731 -3.414709 4 6 0 -2.880010 -0.860258 5.193830 5 48 0 2.657836 1.321750 -2.189559 6 6 0 -4.232253 -0.364020 5.638512 7 48 0 0.254795 -2.624039 -2.510222 8 8 0 -5.036035 -0.015102 4.555662 9 48 0 -2.047355 1.507414 -2.514296 10 8 0 -4.630851 -0.266555 6.806104 11 52 0 2.534191 1.346018 3.029451 12 52 0 -0.189550 -3.116212 2.652877 13 1 0 -2.961136 -1.417617 4.259764 14 52 0 -2.337197 1.395413 1.854189 15 1 0 -2.450799 -1.486612 5.978319 16 52 0 5.158546 0.133244 -1.378498 17 1 0 -5.907645 0.315609 4.873445 18 52 0 3.024267 4.076760 -1.410684 19 48 0 2.042598 3.629682 1.343461 20 48 0 4.269745 -0.269276 1.404772 21 52 0 -2.091294 -4.261766 -2.116463 22 52 0 2.400571 -4.394730 -1.746856 23 52 0 -2.275043 4.374289 -2.078337 24 52 0 -4.722843 0.399023 -2.280289 25 48 0 2.155451 -3.752036 1.118417 26 48 0 -2.290395 -3.554727 0.738983 27 48 0 -4.442879 -0.103910 0.612701 28 48 0 -1.977722 4.054248 0.814057 29 48 0 4.601467 -2.667223 -1.092803 30 48 0 0.396297 5.194830 -1.335996 31 52 0 4.868783 -3.066156 1.845187 32 52 0 0.134317 5.811182 1.595373 33 48 0 -4.272894 -2.421722 -1.906097 34 52 0 -5.108364 -2.860818 0.948606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112215 0.0110400 0.0082628 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3257.3211185617 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12144 LenP2D= 29911. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.135074154 A.U. after 12 cycles Convg = 0.6615D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12144 LenP2D= 29911. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000103403 0.000322929 0.000046834 2 16 -0.000353058 0.000184506 -0.000177262 3 52 0.000046003 -0.000105952 -0.000156627 4 6 0.000824746 -0.000199781 0.000502680 5 48 0.000004813 0.000003027 -0.000108852 6 6 -0.000130697 -0.000088352 -0.000221243 7 48 0.000029616 -0.000086745 0.000022947 8 8 -0.000243430 -0.000003310 0.000148623 9 48 -0.000187624 -0.000044186 0.000019079 10 8 -0.000035422 -0.000027429 -0.000150620 11 52 0.000004879 -0.000086414 -0.000117365 12 52 0.000045900 -0.000016150 0.000007774 13 1 -0.000049065 0.000006859 -0.000115588 14 52 0.000107866 0.000294349 0.000194263 15 1 0.000053786 0.000151079 0.000024465 16 52 -0.000015903 0.000142226 0.000023792 17 1 0.000018827 -0.000162947 0.000029007 18 52 -0.000006055 -0.000124214 -0.000046344 19 48 0.000038644 0.000196911 0.000032715 20 48 0.000050154 -0.000258020 0.000005806 21 52 0.000007646 -0.000031156 -0.000184535 22 52 0.000029061 0.000017595 -0.000037046 23 52 0.000094850 0.000017749 0.000194608 24 52 0.000073416 0.000124594 0.000009060 25 48 0.000036343 0.000038854 -0.000038809 26 48 -0.000060991 0.000089003 0.000130238 27 48 -0.000208901 -0.000164404 -0.000087132 28 48 0.000082881 -0.000016267 -0.000302871 29 48 -0.000058521 -0.000048500 0.000028078 30 48 -0.000104694 0.000097371 -0.000019485 31 52 -0.000087754 0.000007922 0.000044989 32 52 -0.000099453 -0.000088567 0.000147963 33 48 0.000064207 -0.000077591 0.000070948 34 52 0.000131333 -0.000064990 0.000079913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824746 RMS 0.000152450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000587097 RMS 0.000077223 Search for a local minimum. Step number 52 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 DE= -5.96D-05 DEPred=-5.59D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 1.43D-01 DXNew= 2.5227D+00 4.2954D-01 Trust test= 1.07D+00 RLast= 1.43D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 0 -1 1 0 0 1 0 0 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 ITU= 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00144 0.00243 0.00433 0.00586 0.00666 Eigenvalues --- 0.01003 0.01082 0.01167 0.01369 0.01431 Eigenvalues --- 0.01461 0.01609 0.01742 0.01802 0.01955 Eigenvalues --- 0.02039 0.02322 0.02590 0.02682 0.02912 Eigenvalues --- 0.03772 0.04057 0.04131 0.04261 0.04394 Eigenvalues --- 0.04964 0.05052 0.05662 0.05874 0.05920 Eigenvalues --- 0.06069 0.06181 0.06299 0.06347 0.06492 Eigenvalues --- 0.06514 0.06649 0.06714 0.06851 0.06947 Eigenvalues --- 0.07022 0.07070 0.07196 0.07283 0.07318 Eigenvalues --- 0.07477 0.07497 0.07568 0.07620 0.07647 Eigenvalues --- 0.07697 0.07814 0.07928 0.07943 0.08116 Eigenvalues --- 0.08347 0.08363 0.08418 0.08676 0.08794 Eigenvalues --- 0.08892 0.09169 0.09232 0.09650 0.09907 Eigenvalues --- 0.10151 0.10584 0.10799 0.11177 0.11649 Eigenvalues --- 0.11716 0.12290 0.12455 0.13183 0.13469 Eigenvalues --- 0.14253 0.14382 0.14821 0.15117 0.15784 Eigenvalues --- 0.16505 0.16875 0.17558 0.17907 0.19650 Eigenvalues --- 0.21020 0.22977 0.23582 0.26853 0.29654 Eigenvalues --- 0.33052 0.37347 0.38478 0.44373 0.55702 Eigenvalues --- 0.85599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 RFO step: Lambda=-5.63577721D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16358 -0.15853 -0.06094 0.05589 Iteration 1 RMS(Cart)= 0.00607842 RMS(Int)= 0.00001496 Iteration 2 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000991 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000991 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.17281 0.00001 0.00261 -0.00047 0.00215 5.17496 R2 12.16773 -0.00007 0.00449 -0.00342 0.00108 12.16882 R3 5.51357 0.00000 -0.00091 0.00171 0.00079 5.51436 R4 5.55121 -0.00006 -0.00137 0.00022 -0.00116 5.55005 R5 5.88576 -0.00003 -0.00242 0.00076 -0.00167 5.88408 R6 3.61962 -0.00059 -0.00062 -0.00168 -0.00230 3.61732 R7 5.45565 0.00004 0.00014 0.00017 0.00033 5.45598 R8 5.45455 -0.00003 0.00035 0.00005 0.00041 5.45496 R9 5.48991 -0.00008 0.00035 0.00081 0.00117 5.49108 R10 2.84876 0.00050 0.00084 0.00088 0.00172 2.85048 R11 2.06120 -0.00007 0.00004 -0.00011 -0.00007 2.06112 R12 2.06315 0.00012 0.00019 0.00023 0.00042 2.06357 R13 5.45209 0.00003 0.00019 -0.00107 -0.00088 5.45121 R14 5.45440 0.00000 0.00006 -0.00168 -0.00161 5.45279 R15 2.63234 0.00033 0.00052 0.00035 0.00088 2.63322 R16 2.33872 0.00015 0.00022 -0.00040 -0.00018 2.33855 R17 5.45779 0.00001 -0.00023 -0.00014 -0.00036 5.45743 R18 5.45160 0.00002 0.00006 -0.00047 -0.00041 5.45119 R19 1.86122 0.00008 0.00021 -0.00008 0.00013 1.86135 R20 5.49676 -0.00010 0.00001 -0.00096 -0.00094 5.49581 R21 5.49047 -0.00013 -0.00013 -0.00102 -0.00115 5.48932 R22 5.44403 -0.00005 -0.00018 -0.00025 -0.00044 5.44359 R23 5.43141 -0.00005 -0.00046 -0.00058 -0.00105 5.43036 R24 5.43041 -0.00006 0.00008 -0.00066 -0.00058 5.42983 R25 5.43402 0.00003 0.00072 0.00084 0.00156 5.43557 R26 5.41899 0.00007 0.00050 -0.00016 0.00034 5.41933 R27 5.43785 0.00004 0.00005 -0.00116 -0.00111 5.43674 R28 5.57344 -0.00001 -0.00068 0.00065 -0.00003 5.57340 R29 5.42275 -0.00005 -0.00042 -0.00035 -0.00078 5.42197 R30 5.58952 -0.00006 -0.00069 0.00047 -0.00023 5.58930 R31 5.39876 -0.00007 -0.00040 -0.00100 -0.00140 5.39736 R32 5.49775 0.00006 -0.00036 0.00283 0.00247 5.50022 R33 5.46891 0.00009 -0.00006 0.00122 0.00116 5.47006 R34 5.57169 -0.00015 -0.00048 -0.00157 -0.00205 5.56964 R35 5.40785 -0.00002 -0.00033 -0.00011 -0.00044 5.40741 R36 5.56842 -0.00002 -0.00108 0.00122 0.00014 5.56856 R37 5.42980 -0.00006 -0.00036 -0.00049 -0.00086 5.42894 R38 5.52782 0.00014 -0.00101 0.00481 0.00379 5.53161 R39 5.46403 -0.00011 0.00016 -0.00197 -0.00182 5.46221 R40 5.57412 -0.00002 -0.00099 0.00142 0.00043 5.57455 R41 5.44394 -0.00009 0.00018 -0.00184 -0.00167 5.44227 R42 5.46415 -0.00007 0.00033 -0.00051 -0.00018 5.46397 R43 5.49855 0.00000 -0.00024 0.00106 0.00083 5.49938 R44 5.39689 -0.00009 0.00006 -0.00105 -0.00099 5.39591 R45 5.39747 -0.00008 0.00018 -0.00040 -0.00022 5.39725 A1 2.37657 -0.00014 0.00024 -0.00244 -0.00222 2.37435 A2 1.95295 -0.00009 -0.00233 -0.00209 -0.00442 1.94854 A3 1.90401 0.00007 0.00026 0.00266 0.00292 1.90693 A4 1.17951 -0.00008 0.00032 0.00018 0.00050 1.18002 A5 1.51461 0.00003 0.00091 -0.00010 0.00081 1.51542 A6 1.50337 0.00003 0.00117 0.00047 0.00165 1.50502 A7 1.19818 -0.00006 -0.00018 -0.00277 -0.00295 1.19523 A8 2.21759 0.00009 0.00086 0.00102 0.00189 2.21947 A9 1.96025 -0.00005 0.00013 -0.00139 -0.00125 1.95900 A10 1.97966 -0.00003 0.00009 -0.00065 -0.00055 1.97910 A11 1.83258 0.00004 0.00089 -0.00147 -0.00058 1.83200 A12 1.19356 -0.00001 -0.00254 0.00060 -0.00194 1.19162 A13 1.20019 -0.00002 -0.00231 0.00059 -0.00171 1.19848 A14 1.24561 0.00007 -0.00175 0.00252 0.00077 1.24638 A15 1.86172 -0.00001 -0.00253 0.00098 -0.00158 1.86014 A16 1.90512 0.00007 -0.00222 0.00194 -0.00031 1.90481 A17 1.91109 -0.00001 -0.00198 0.00095 -0.00106 1.91003 A18 1.92760 0.00003 0.00012 0.00046 0.00057 1.92817 A19 1.91017 0.00009 0.00020 0.00063 0.00083 1.91100 A20 1.85541 -0.00007 -0.00009 0.00009 0.00000 1.85541 A21 1.93275 -0.00016 -0.00020 -0.00151 -0.00170 1.93104 A22 1.90661 0.00016 0.00021 0.00056 0.00077 1.90738 A23 1.92988 -0.00005 -0.00024 -0.00015 -0.00038 1.92950 A24 2.26992 0.00000 0.00079 -0.00082 -0.00004 2.26988 A25 2.23348 -0.00003 0.00066 -0.00060 0.00004 2.23353 A26 1.77961 0.00003 -0.00135 0.00144 0.00007 1.77968 A27 1.95061 -0.00010 0.00009 -0.00086 -0.00077 1.94984 A28 2.20573 0.00009 0.00001 0.00061 0.00062 2.20634 A29 2.12683 0.00001 -0.00010 0.00025 0.00015 2.12698 A30 2.21996 0.00001 0.00042 0.00014 0.00056 2.22052 A31 2.27045 0.00001 0.00064 -0.00021 0.00043 2.27087 A32 1.79269 -0.00002 -0.00101 0.00006 -0.00096 1.79173 A33 1.92190 0.00015 -0.00010 0.00070 0.00060 1.92250 A34 2.19307 -0.00007 0.00001 -0.00110 -0.00109 2.19198 A35 2.21239 0.00005 0.00003 0.00035 0.00038 2.21277 A36 1.86695 0.00003 -0.00044 0.00123 0.00078 1.86773 A37 1.84947 0.00003 -0.00015 0.00024 0.00010 1.84957 A38 1.77904 -0.00006 -0.00053 -0.00055 -0.00109 1.77796 A39 1.79028 -0.00010 0.00089 -0.00163 -0.00073 1.78955 A40 1.78478 -0.00003 -0.00080 -0.00055 -0.00136 1.78342 A41 1.87087 -0.00001 -0.00060 -0.00018 -0.00078 1.87009 A42 1.77935 -0.00002 0.00034 -0.00058 -0.00025 1.77910 A43 2.04627 0.00012 0.00051 0.00245 0.00296 2.04923 A44 2.11122 0.00004 0.00035 0.00188 0.00222 2.11344 A45 2.00242 -0.00012 -0.00004 -0.00031 -0.00038 2.00204 A46 1.63114 -0.00006 0.00058 -0.00161 -0.00102 1.63012 A47 1.83562 -0.00003 -0.00041 -0.00018 -0.00059 1.83503 A48 1.28112 0.00006 0.00006 0.00047 0.00053 1.28164 A49 1.63570 -0.00005 0.00024 -0.00116 -0.00090 1.63480 A50 1.83778 -0.00006 -0.00049 -0.00074 -0.00123 1.83655 A51 1.29690 0.00004 0.00000 0.00058 0.00058 1.29748 A52 2.22448 0.00009 -0.00097 0.00121 0.00023 2.22471 A53 2.28584 0.00004 0.00072 0.00003 0.00076 2.28660 A54 1.75685 -0.00013 0.00005 -0.00114 -0.00108 1.75577 A55 2.26362 0.00011 -0.00126 0.00206 0.00080 2.26442 A56 2.19211 -0.00002 0.00088 -0.00091 -0.00002 2.19209 A57 1.78558 -0.00009 -0.00004 -0.00114 -0.00118 1.78440 A58 1.62173 -0.00002 0.00038 -0.00003 0.00036 1.62209 A59 1.83867 -0.00004 -0.00030 -0.00025 -0.00056 1.83811 A60 1.29027 0.00007 0.00038 0.00123 0.00161 1.29188 A61 1.63239 0.00003 0.00049 0.00008 0.00058 1.63297 A62 1.83480 -0.00002 -0.00021 -0.00049 -0.00070 1.83410 A63 1.27787 0.00000 0.00028 0.00006 0.00033 1.27821 A64 1.60321 -0.00003 0.00013 -0.00016 -0.00003 1.60318 A65 1.81920 0.00002 -0.00010 0.00002 -0.00009 1.81911 A66 1.24853 -0.00003 0.00003 -0.00037 -0.00032 1.24821 A67 1.62746 -0.00003 -0.00011 0.00046 0.00036 1.62782 A68 1.81334 -0.00004 -0.00018 0.00004 -0.00015 1.81318 A69 1.25648 0.00000 0.00017 0.00057 0.00075 1.25723 A70 2.25928 -0.00003 -0.00049 0.00011 -0.00038 2.25890 A71 2.18837 0.00001 0.00063 0.00003 0.00067 2.18903 A72 1.79064 0.00001 -0.00036 -0.00035 -0.00071 1.78993 A73 2.25470 0.00005 -0.00085 0.00080 -0.00005 2.25465 A74 2.24367 -0.00001 0.00115 -0.00042 0.00073 2.24440 A75 1.76436 -0.00005 -0.00032 -0.00053 -0.00085 1.76351 A76 1.98795 0.00005 -0.00060 -0.00118 -0.00178 1.98617 A77 2.24581 -0.00014 0.00033 -0.00186 -0.00154 2.24428 A78 1.83157 0.00000 -0.00019 -0.00043 -0.00063 1.83094 A79 2.03286 0.00002 -0.00081 -0.00145 -0.00226 2.03060 A80 2.16743 0.00005 0.00031 0.00047 0.00077 2.16820 A81 1.85286 -0.00010 -0.00020 -0.00084 -0.00105 1.85181 A82 2.36424 0.00005 -0.00043 0.00090 0.00046 2.36470 A83 2.39216 0.00007 -0.00038 0.00171 0.00132 2.39348 A84 1.56755 0.00006 0.00011 0.00118 0.00128 1.56883 A85 1.57089 0.00000 -0.00001 0.00004 0.00003 1.57092 A86 2.40253 0.00006 -0.00025 0.00095 0.00069 2.40322 A87 1.56686 0.00010 -0.00053 0.00207 0.00155 1.56841 D1 1.57380 0.00003 0.00119 -0.00063 0.00056 1.57436 D2 -2.80097 -0.00014 -0.00002 -0.00532 -0.00533 -2.80630 D3 -0.25751 -0.00001 -0.00109 -0.00294 -0.00404 -0.26154 D4 1.63091 -0.00008 -0.00100 -0.00447 -0.00546 1.62545 D5 2.14455 -0.00009 -0.00213 -0.00392 -0.00605 2.13850 D6 -2.06153 -0.00009 -0.00214 -0.00347 -0.00561 -2.06714 D7 0.04315 -0.00014 -0.00207 -0.00430 -0.00637 0.03678 D8 0.07226 0.00007 0.00025 0.00062 0.00087 0.07313 D9 2.14936 0.00007 0.00023 0.00107 0.00131 2.15067 D10 -2.02914 0.00003 0.00031 0.00024 0.00056 -2.02858 D11 -2.15302 -0.00001 -0.00036 -0.00036 -0.00073 -2.15375 D12 -0.07592 -0.00001 -0.00038 0.00009 -0.00029 -0.07621 D13 2.02876 -0.00005 -0.00030 -0.00074 -0.00105 2.02772 D14 2.08787 0.00002 0.00003 -0.00017 -0.00015 2.08772 D15 -2.11822 0.00002 0.00002 0.00027 0.00029 -2.11792 D16 -0.01353 -0.00003 0.00009 -0.00055 -0.00046 -0.01399 D17 -1.53470 0.00006 0.00017 0.00239 0.00256 -1.53214 D18 2.88145 0.00019 -0.00056 0.00428 0.00372 2.88517 D19 0.89339 -0.00011 0.00006 -0.00124 -0.00119 0.89220 D20 -0.97365 0.00001 -0.00068 0.00065 -0.00003 -0.97368 D21 2.33680 -0.00006 0.00210 -0.00087 0.00123 2.33803 D22 0.46977 0.00006 0.00136 0.00102 0.00239 0.47216 D23 -0.24702 -0.00007 -0.00015 0.00153 0.00138 -0.24563 D24 -2.11405 0.00006 -0.00089 0.00343 0.00254 -2.11151 D25 -2.89495 -0.00010 0.00102 -0.00196 -0.00093 -2.89589 D26 1.52423 -0.00007 0.00116 -0.00105 0.00011 1.52434 D27 0.98180 0.00002 0.00018 -0.00025 -0.00006 0.98174 D28 -0.88220 0.00005 0.00032 0.00067 0.00099 -0.88122 D29 -0.46716 -0.00003 -0.00172 -0.00033 -0.00205 -0.46922 D30 -2.33117 0.00000 -0.00158 0.00058 -0.00101 -2.33218 D31 2.11152 -0.00003 0.00056 -0.00294 -0.00238 2.10914 D32 0.24751 0.00000 0.00070 -0.00203 -0.00134 0.24618 D33 -1.78202 -0.00004 -0.00098 0.00157 0.00060 -1.78143 D34 1.89966 -0.00009 -0.00265 -0.00644 -0.00909 1.89057 D35 1.31712 0.00003 0.00066 0.00427 0.00494 1.32205 D36 -1.28439 -0.00001 -0.00101 -0.00374 -0.00475 -1.28914 D37 2.66035 0.00006 0.00159 0.00342 0.00502 2.66537 D38 0.05885 0.00002 -0.00008 -0.00459 -0.00467 0.05418 D39 -0.00287 0.00002 -0.00061 0.00488 0.00428 0.00141 D40 -2.60437 -0.00003 -0.00228 -0.00313 -0.00541 -2.60978 D41 -2.62807 0.00017 0.00574 -0.00013 0.00561 -2.62246 D42 -0.49589 0.00005 0.00570 -0.00131 0.00440 -0.49149 D43 1.58881 0.00001 0.00548 -0.00109 0.00438 1.59319 D44 1.53158 -0.00001 0.00227 0.00032 0.00260 1.53418 D45 -1.58616 -0.00005 -0.00264 -0.00079 -0.00344 -1.58960 D46 0.51384 0.00001 0.00499 -0.00012 0.00484 0.51868 D47 -2.60391 -0.00003 0.00008 -0.00124 -0.00120 -2.60511 D48 2.57714 0.00003 -0.00007 0.00257 0.00254 2.57968 D49 -0.54061 -0.00001 -0.00497 0.00145 -0.00350 -0.54411 D50 1.59753 0.00003 0.00209 -0.00066 0.00144 1.59897 D51 -1.52773 0.00002 -0.00177 0.00082 -0.00096 -1.52869 D52 2.61107 0.00002 -0.00078 -0.00020 -0.00094 2.61013 D53 -0.51419 0.00001 -0.00464 0.00128 -0.00334 -0.51753 D54 0.55170 -0.00006 0.00444 -0.00355 0.00087 0.55257 D55 -2.57356 -0.00007 0.00058 -0.00207 -0.00153 -2.57509 D56 1.67946 -0.00002 0.00148 -0.00174 -0.00025 1.67922 D57 -1.64020 0.00000 -0.00191 0.00230 0.00039 -1.63981 D58 0.66565 -0.00001 0.00433 -0.00285 0.00146 0.66711 D59 -2.65402 0.00001 0.00093 0.00120 0.00209 -2.65192 D60 2.69774 0.00000 -0.00122 -0.00003 -0.00122 2.69652 D61 -0.62193 0.00003 -0.00462 0.00402 -0.00058 -0.62251 D62 1.50884 0.00001 -0.00011 0.00244 0.00233 1.51118 D63 -1.63959 0.00002 0.00015 0.00206 0.00220 -1.63739 D64 -0.61001 -0.00002 -0.00031 0.00236 0.00204 -0.60796 D65 2.52474 0.00000 -0.00005 0.00197 0.00191 2.52666 D66 -2.73958 0.00003 -0.00003 0.00315 0.00312 -2.73647 D67 0.39517 0.00005 0.00023 0.00276 0.00299 0.39815 D68 -1.65276 -0.00006 -0.00337 -0.00096 -0.00434 -1.65710 D69 -0.36588 -0.00002 -0.00315 -0.00090 -0.00406 -0.36994 D70 1.46962 -0.00003 0.00061 -0.00008 0.00053 1.47015 D71 2.75650 0.00001 0.00083 -0.00001 0.00081 2.75731 D72 1.60318 0.00003 0.00330 0.00016 0.00346 1.60663 D73 0.29875 0.00000 0.00323 -0.00014 0.00309 0.30184 D74 -1.51976 0.00000 -0.00057 -0.00070 -0.00127 -1.52103 D75 -2.82419 -0.00003 -0.00064 -0.00100 -0.00164 -2.82582 D76 -3.12937 0.00012 0.00303 0.00254 0.00557 -3.12380 D77 0.01871 0.00010 0.00278 0.00291 0.00569 0.02440 D78 -1.62996 -0.00003 -0.00257 0.00075 -0.00182 -1.63178 D79 -0.33618 0.00004 -0.00206 0.00202 -0.00004 -0.33622 D80 1.49882 -0.00003 0.00048 -0.00041 0.00006 1.49889 D81 2.79261 0.00005 0.00099 0.00086 0.00184 2.79445 D82 1.65004 -0.00001 0.00307 -0.00110 0.00197 1.65201 D83 0.36618 -0.00001 0.00265 -0.00119 0.00146 0.36764 D84 -1.47821 -0.00002 -0.00010 0.00011 0.00001 -1.47821 D85 -2.76208 -0.00002 -0.00052 0.00002 -0.00050 -2.76258 D86 -1.75868 0.00005 -0.00251 0.00264 0.00012 -1.75856 D87 -0.51223 0.00001 -0.00244 0.00222 -0.00022 -0.51245 D88 1.53183 0.00003 0.00030 -0.00071 -0.00042 1.53142 D89 2.77828 -0.00001 0.00038 -0.00113 -0.00075 2.77753 D90 1.70934 -0.00002 0.00258 -0.00212 0.00048 1.70982 D91 0.44844 -0.00001 0.00243 -0.00282 -0.00038 0.44806 D92 -1.58331 -0.00001 -0.00027 0.00113 0.00086 -1.58245 D93 -2.84421 0.00000 -0.00042 0.00043 0.00000 -2.84421 D94 -1.81950 0.00005 0.00135 0.00020 0.00157 -1.81793 D95 1.09265 0.00004 -0.00001 0.00080 0.00080 1.09346 D96 0.03942 -0.00004 0.00106 -0.00091 0.00015 0.03957 D97 2.95157 -0.00005 -0.00029 -0.00032 -0.00061 2.95096 D98 1.82507 -0.00002 -0.00124 -0.00008 -0.00133 1.82374 D99 -0.95375 0.00001 0.00047 0.00011 0.00057 -0.95318 D100 -0.08755 0.00000 -0.00120 0.00033 -0.00087 -0.08842 D101 -2.86637 0.00004 0.00051 0.00052 0.00103 -2.86534 D102 -1.82766 0.00000 0.00136 -0.00009 0.00127 -1.82639 D103 0.93965 -0.00006 0.00044 -0.00099 -0.00055 0.93910 D104 0.10625 -0.00003 0.00057 -0.00063 -0.00006 0.10619 D105 2.87356 -0.00008 -0.00034 -0.00153 -0.00188 2.87168 D106 1.79165 -0.00003 -0.00104 -0.00051 -0.00157 1.79008 D107 -1.09214 0.00003 -0.00091 0.00050 -0.00042 -1.09256 D108 -0.07619 0.00002 -0.00011 0.00037 0.00026 -0.07593 D109 -2.95997 0.00007 0.00002 0.00138 0.00140 -2.95857 D110 -2.00207 0.00002 0.00001 -0.00178 -0.00177 -2.00384 D111 0.36673 -0.00009 -0.00084 -0.00721 -0.00805 0.35868 D112 0.63264 0.00010 0.00169 0.00634 0.00802 0.64066 D113 3.00144 -0.00001 0.00084 0.00091 0.00175 3.00319 D114 1.93377 0.00003 0.00003 0.00295 0.00299 1.93676 D115 -0.43244 0.00010 0.00119 0.00600 0.00720 -0.42525 D116 -0.68036 -0.00008 -0.00176 -0.00564 -0.00739 -0.68776 D117 -3.04658 -0.00001 -0.00061 -0.00260 -0.00319 -3.04977 D118 -0.59858 0.00004 0.00010 0.00085 0.00095 -0.59762 D119 2.24321 0.00001 -0.00108 0.00057 -0.00052 2.24269 D120 -2.42785 0.00005 0.00070 0.00057 0.00128 -2.42657 D121 0.41393 0.00002 -0.00048 0.00029 -0.00019 0.41374 D122 0.17328 0.00001 -0.00074 0.00187 0.00112 0.17440 D123 1.72845 -0.00003 0.00002 0.00031 0.00034 1.72879 D124 0.67897 0.00002 0.00016 0.00014 0.00031 0.67929 D125 -2.28697 0.00002 0.00108 -0.00035 0.00074 -2.28624 D126 2.50902 -0.00002 -0.00042 -0.00031 -0.00073 2.50829 D127 -0.45693 -0.00002 0.00050 -0.00081 -0.00030 -0.45723 D128 -0.14090 -0.00005 0.00019 -0.00186 -0.00167 -0.14256 D129 -1.70469 -0.00003 -0.00021 -0.00099 -0.00120 -1.70590 D130 -1.30079 0.00009 0.00096 -0.00001 0.00094 -1.29985 D131 1.65603 0.00009 -0.00028 0.00068 0.00040 1.65643 D132 1.20695 -0.00002 -0.00144 -0.00007 -0.00150 1.20545 D133 -1.65139 -0.00002 0.00017 -0.00049 -0.00031 -1.65170 D134 -0.63901 -0.00002 -0.00072 -0.00004 -0.00077 -0.63977 D135 2.29798 -0.00006 -0.00061 -0.00089 -0.00151 2.29647 D136 -2.47398 0.00002 -0.00028 0.00024 -0.00005 -2.47403 D137 0.46300 -0.00002 -0.00018 -0.00061 -0.00079 0.46221 D138 0.15596 -0.00001 -0.00170 -0.00031 -0.00202 0.15394 D139 1.70262 0.00000 -0.00109 0.00007 -0.00101 1.70160 D140 0.58966 0.00003 -0.00010 0.00047 0.00037 0.59003 D141 -2.24155 0.00007 0.00048 0.00117 0.00166 -2.23989 D142 2.41776 0.00000 -0.00046 -0.00007 -0.00053 2.41723 D143 -0.41345 0.00004 0.00011 0.00063 0.00075 -0.41270 D144 -0.17332 0.00001 0.00092 -0.00092 0.00001 -0.17331 D145 -1.72919 -0.00003 0.00025 -0.00117 -0.00092 -1.73012 D146 -0.27448 0.00007 0.00065 0.00287 0.00351 -0.27097 D147 2.22001 0.00006 -0.00003 0.00094 0.00090 2.22091 D148 -2.09642 0.00004 0.00081 0.00278 0.00358 -2.09284 D149 0.39807 0.00004 0.00012 0.00085 0.00097 0.39905 D150 0.23846 0.00006 -0.00049 0.00121 0.00071 0.23917 D151 1.75979 0.00001 -0.00031 0.00093 0.00063 1.76042 D152 0.32933 -0.00010 -0.00049 -0.00396 -0.00444 0.32489 D153 -2.21291 0.00006 -0.00011 0.00078 0.00068 -2.21223 D154 2.13684 -0.00013 -0.00066 -0.00408 -0.00473 2.13211 D155 -0.40540 0.00002 -0.00027 0.00066 0.00039 -0.40501 D156 -0.20532 0.00000 0.00151 0.00064 0.00216 -0.20317 D157 -1.75704 0.00002 0.00152 0.00001 0.00153 -1.75551 D158 -1.19449 0.00005 0.00089 0.00031 0.00119 -1.19330 D159 1.65362 0.00000 0.00008 -0.00034 -0.00025 1.65336 D160 1.26328 0.00001 -0.00042 0.00004 -0.00039 1.26289 D161 -1.67554 0.00004 -0.00018 0.00067 0.00048 -1.67506 D162 -0.78399 0.00009 0.00186 0.00450 0.00634 -0.77764 D163 1.63598 0.00000 0.00090 -0.00076 0.00013 1.63611 D164 0.79440 -0.00015 -0.00166 -0.00372 -0.00537 0.78902 D165 -1.63650 -0.00012 -0.00036 -0.00063 -0.00097 -1.63748 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.039669 0.001800 NO RMS Displacement 0.006089 0.001200 NO Predicted change in Energy=-1.259542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.628200 0.822033 0.422631 2 16 0 0.969220 -0.374683 -1.950728 3 52 0 0.469861 -0.297799 6.657282 4 6 0 -0.675066 0.449933 -2.480349 5 48 0 3.300418 -0.210863 6.094975 6 6 0 -1.510902 -0.510978 -3.288639 7 48 0 -0.613013 2.246451 5.828498 8 8 0 -2.303387 -1.316708 -2.473508 9 48 0 -0.747332 -2.422514 5.092850 10 8 0 -1.533209 -0.607096 -4.522204 11 52 0 4.456440 0.477284 1.052990 12 52 0 0.018945 3.255577 0.760136 13 1 0 -1.218302 0.780655 -1.594266 14 52 0 0.001769 -1.801903 0.828777 15 1 0 -0.402833 1.303928 -3.104072 16 52 0 5.115608 2.030583 6.047568 17 1 0 -2.826299 -1.945089 -3.022961 18 52 0 5.037849 -2.402950 5.386338 19 48 0 4.652269 -2.017793 2.479255 20 48 0 4.838405 2.418551 3.137050 21 52 0 -3.273011 2.772819 4.834728 22 52 0 0.622503 4.851549 5.738332 23 52 0 0.447330 -5.016264 4.542201 24 52 0 -3.491816 -2.532951 4.147545 25 48 0 1.386017 4.594071 2.903883 26 48 0 -2.445179 2.474651 2.021808 27 48 0 -2.783825 -1.544321 1.459903 28 48 0 1.252230 -4.181235 1.854567 29 48 0 3.448483 4.337381 5.684810 30 48 0 3.292231 -4.505161 4.554971 31 52 0 4.204674 5.236844 2.951303 32 52 0 4.045514 -4.742230 1.654126 33 48 0 -4.277976 0.232690 3.982762 34 52 0 -4.510817 0.686540 1.019435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.738469 0.000000 3 Te 6.439460 8.622825 0.000000 4 C 3.724350 1.914201 9.239386 0.000000 5 Cd 6.003221 8.378225 2.887178 9.475088 0.000000 6 C 5.040278 2.821274 10.143481 1.508412 10.549458 7 Cd 6.022907 8.360034 2.886643 8.501074 4.628643 8 O 5.330967 3.445383 9.596896 2.402602 10.297787 9 Cd 6.162888 7.533402 2.905757 8.099970 4.720163 10 O 6.040556 3.595644 11.361729 2.454159 11.672422 11 Te 2.918072 4.680691 6.921102 6.230376 5.218385 12 Te 2.936962 4.629318 6.899720 4.342123 7.158545 13 H 3.488862 2.499425 8.491231 1.090699 8.973648 14 Te 3.113723 3.270866 6.037624 4.059456 6.414462 15 H 4.098164 2.455700 9.930315 1.091993 10.031506 16 Te 6.727743 9.324730 5.232215 10.428602 2.884656 17 H 6.274681 4.245211 10.357863 3.264714 11.121193 18 Te 6.831150 8.631347 5.187820 10.132182 2.885495 19 Cd 4.630260 5.990777 6.156852 7.685560 4.262151 20 Cd 4.496927 6.975545 6.233359 8.113506 4.246002 21 Te 6.877066 8.599169 5.172957 8.102806 7.328065 22 Te 6.745748 9.303513 5.232930 9.413003 5.738156 23 Te 7.242308 7.998423 5.170879 8.969687 5.800267 24 Te 7.165575 7.857983 5.195149 7.794912 7.437676 25 Cd 4.521453 6.959130 6.233597 7.100134 6.077448 26 Cd 4.677706 5.963042 6.137716 5.244254 7.537543 27 Cd 5.112879 5.204402 6.257239 4.893822 7.764020 28 Cd 5.217709 5.389824 6.225693 6.629757 6.159545 29 Cd 6.584955 9.308691 5.594889 9.939101 4.569100 30 Cd 6.944367 8.048687 5.485196 9.475660 4.562091 31 Te 5.702891 8.123257 7.636451 8.730935 6.354358 32 Te 6.190397 6.444690 7.587479 8.144711 6.388239 33 Cd 6.921327 7.944071 5.475073 7.402699 7.879735 34 Te 6.169446 6.322885 7.586923 5.197832 9.358516 6 7 8 9 10 6 C 0.000000 7 Cd 9.567226 0.000000 8 O 1.393439 9.191125 0.000000 9 Cd 8.630548 4.728473 7.803453 0.000000 10 O 1.237505 10.776203 2.300843 9.816446 0.000000 11 Te 7.445507 7.185735 7.832615 7.197815 8.254367 12 Te 5.737591 5.206343 6.062629 7.183335 6.725515 13 H 2.150542 7.590281 2.519803 7.429645 3.255433 14 Te 4.572502 6.462533 4.056383 4.373629 5.693569 15 H 2.134424 8.984617 3.298098 9.010803 2.634552 16 Te 11.727529 5.736871 11.783658 7.423990 12.762610 17 H 1.964058 10.040715 0.984986 8.391449 2.389568 18 Te 11.032721 7.331076 10.809757 5.792654 12.024272 19 Cd 8.574600 7.558069 8.567527 6.012518 9.448314 20 Cd 9.496595 6.082061 9.820168 7.646013 10.412309 21 Te 8.937418 2.887945 8.430582 5.782487 10.099650 22 Te 10.714212 2.884643 10.679071 7.430013 11.820428 23 Te 9.244151 7.451571 8.394840 2.908259 10.272621 24 Te 7.956710 5.827160 6.835931 2.904822 9.094483 25 Cd 8.532350 4.249802 8.801440 7.653445 9.524747 26 Cd 6.163417 4.230815 5.882379 6.024633 7.290608 27 Cd 5.023622 6.177945 3.969175 4.256387 6.182883 28 Cd 6.896249 7.783728 6.291276 4.192592 7.822810 29 Cd 11.341291 4.570382 11.472179 7.978187 12.387423 30 Cd 10.027254 7.902978 9.532927 4.576550 10.994312 31 Te 10.229475 6.358524 10.711325 9.368798 11.087302 32 Te 8.556178 9.379175 8.311444 6.338556 9.293468 33 Cd 7.815562 4.570987 6.926981 4.554980 8.976271 34 Te 5.384519 6.383830 4.591994 6.357888 6.422571 11 12 13 14 15 11 Te 0.000000 12 Te 5.243666 0.000000 13 H 6.269186 3.633074 0.000000 14 Te 5.008897 5.057974 3.745573 0.000000 15 H 6.448025 4.349590 1.793967 5.027642 0.000000 16 Te 5.271912 7.445369 10.003918 8.250762 10.711384 17 H 8.690198 7.032365 3.472247 4.780623 4.054118 18 Te 5.235618 8.866232 9.899677 6.818704 10.743790 19 Cd 2.880623 7.227135 7.673883 4.939416 8.231732 20 Cd 2.873625 5.438522 7.858229 6.821539 8.225847 21 Te 8.905921 5.260450 7.037223 6.906512 8.568554 22 Te 7.468983 5.262494 8.586486 8.292012 9.582538 23 Te 7.643731 9.105541 8.604350 4.931548 9.956560 24 Te 9.045030 7.570141 7.008370 4.873786 8.766379 25 Cd 5.459050 2.873344 6.446547 6.865179 7.079587 26 Cd 7.249857 2.876381 4.177421 5.069496 5.640604 27 Cd 7.528207 5.602161 4.145398 2.867787 5.883155 28 Cd 5.710629 7.617410 6.528272 2.876998 7.577225 29 Cd 6.113107 6.097905 9.349553 8.552876 10.063743 30 Cd 6.200324 9.238194 9.278895 5.658557 10.298541 31 Te 5.130340 5.123179 8.362326 8.468382 8.565309 32 Te 5.270062 8.998744 8.292290 5.067406 8.887309 33 Cd 9.215932 6.163335 6.384756 5.692399 8.147853 34 Te 8.969761 5.214013 4.204872 5.156756 5.853206 16 17 18 19 20 16 Te 0.000000 17 H 12.694658 0.000000 18 Te 4.483245 11.522620 0.000000 19 Cd 5.416354 9.284860 2.957728 0.000000 20 Cd 2.949318 10.758009 5.324091 4.488707 0.000000 21 Te 8.508280 9.176136 9.806286 9.555536 8.294738 22 Te 5.314271 11.612441 8.499820 8.605142 5.519056 23 Te 8.585860 8.796615 5.349284 5.561302 8.748283 24 Te 9.925910 7.225279 8.620134 8.329148 9.743257 25 Cd 5.510361 9.779146 8.273860 7.386843 4.087326 26 Cd 8.577263 6.717816 9.544986 8.412198 7.368683 27 Cd 9.809570 4.500943 8.793903 7.520555 8.753031 28 Cd 8.431704 6.739809 5.474178 4.078109 7.619881 29 Cd 2.869184 12.436542 6.931611 7.218928 3.479205 30 Cd 6.947553 10.070523 2.856159 3.513588 7.234565 31 Te 4.549371 11.692158 8.061640 7.283745 2.894632 32 Te 8.143613 8.770459 4.515127 2.910592 7.355578 33 Cd 9.784440 7.478652 9.782700 9.331370 9.412843 34 Te 10.943338 5.109211 10.944945 9.664711 9.741258 21 22 23 24 25 21 Te 0.000000 22 Te 4.506955 0.000000 23 Te 8.636916 9.941587 0.000000 24 Te 5.354558 8.601690 4.673272 0.000000 25 Cd 5.362058 2.946753 9.794068 8.725503 0.000000 26 Cd 2.947326 5.373347 8.416223 5.539882 4.466325 27 Cd 5.501494 8.415176 5.656441 2.949926 7.559928 28 Cd 8.815783 9.852482 2.927203 5.520921 8.838833 29 Cd 6.953343 2.872873 9.889547 9.885970 3.471773 30 Cd 9.805593 9.801827 2.890476 7.076645 9.442233 31 Te 8.095337 4.554991 11.035163 11.001667 2.891407 32 Te 10.961432 10.974441 4.622013 8.240716 9.787816 33 Cd 2.861478 6.959208 7.084702 2.879925 7.229553 34 Te 4.521193 8.121962 8.337571 4.603103 7.320697 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.072168 0.000000 28 Cd 7.615749 4.837233 0.000000 29 Cd 7.184886 9.554367 9.594848 0.000000 30 Cd 9.383633 7.434009 3.399812 8.915800 0.000000 31 Te 7.260456 9.851274 9.930759 2.975386 9.915189 32 Te 9.713273 7.543489 2.856104 9.951995 3.006417 33 Cd 3.497267 3.428567 7.388852 8.913115 8.948893 34 Te 2.910148 2.855390 7.589822 9.921937 10.017053 31 32 33 34 31 Te 0.000000 32 Te 10.064290 0.000000 33 Cd 9.902567 9.972606 0.000000 34 Te 10.019840 10.153088 3.006909 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.073966 -0.213736 3.009768 2 16 0 -1.667457 0.607787 4.957013 3 52 0 0.334325 0.117493 -3.415895 4 6 0 -2.872772 -0.860332 5.193672 5 48 0 2.646169 1.335881 -2.188416 6 6 0 -4.228812 -0.364627 5.630406 7 48 0 0.267009 -2.621660 -2.507481 8 8 0 -5.028740 -0.024404 4.541354 9 48 0 -2.060099 1.494525 -2.513708 10 8 0 -4.632875 -0.261085 6.795495 11 52 0 2.530469 1.361186 3.028624 12 52 0 -0.168179 -3.119328 2.656717 13 1 0 -2.950388 -1.421393 4.261572 14 52 0 -2.337647 1.377892 1.849546 15 1 0 -2.445616 -1.483737 5.981932 16 52 0 5.155420 0.162499 -1.383385 17 1 0 -5.900992 0.310965 4.852644 18 52 0 2.998813 4.092847 -1.413264 19 48 0 2.023476 3.640862 1.342200 20 48 0 4.273417 -0.242787 1.401626 21 52 0 -2.068152 -4.273904 -2.110818 22 52 0 2.422788 -4.380878 -1.746603 23 52 0 -2.302266 4.359777 -2.078210 24 52 0 -4.728039 0.370321 -2.276544 25 48 0 2.178392 -3.740996 1.119435 26 48 0 -2.268801 -3.569099 0.743953 27 48 0 -4.443623 -0.128668 0.616928 28 48 0 -2.000636 4.041587 0.815973 29 48 0 4.614046 -2.640489 -1.096346 30 48 0 0.364395 5.193650 -1.337651 31 52 0 4.888759 -3.037134 1.839659 32 52 0 0.101490 5.812216 1.592674 33 48 0 -4.260407 -2.446681 -1.902659 34 52 0 -5.090700 -2.889363 0.953238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112267 0.0110433 0.0082641 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3258.0362296054 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12148 LenP2D= 29922. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.135093720 A.U. after 11 cycles Convg = 0.8912D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12148 LenP2D= 29922. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000062287 0.000284466 -0.000034980 2 16 -0.000172694 0.000063690 0.000029787 3 52 0.000021525 -0.000073631 -0.000215577 4 6 0.000313098 -0.000213006 0.000144623 5 48 -0.000052535 0.000011101 -0.000012256 6 6 0.000015238 0.000135913 0.000009379 7 48 0.000046309 -0.000117219 0.000067637 8 8 -0.000084324 -0.000072557 0.000057945 9 48 -0.000109615 0.000000103 0.000038426 10 8 0.000000724 -0.000070021 -0.000077559 11 52 -0.000007822 -0.000078181 -0.000138502 12 52 -0.000009341 -0.000059311 -0.000024037 13 1 -0.000013187 0.000064735 -0.000053124 14 52 0.000128426 0.000268756 0.000189985 15 1 -0.000055516 0.000001586 0.000016037 16 52 0.000021018 0.000127296 0.000016497 17 1 0.000000338 0.000003980 -0.000018341 18 52 0.000066233 -0.000113026 -0.000050855 19 48 0.000010026 0.000073790 0.000023634 20 48 0.000034028 -0.000174539 0.000056963 21 52 -0.000032000 -0.000000976 -0.000106506 22 52 0.000005583 0.000041873 -0.000028471 23 52 0.000070908 0.000004714 0.000082946 24 52 0.000028156 0.000033697 0.000012868 25 48 0.000071520 0.000031344 0.000017546 26 48 -0.000044291 0.000013338 0.000076764 27 48 -0.000188791 -0.000108201 -0.000059494 28 48 0.000109191 -0.000065093 -0.000160563 29 48 -0.000056516 -0.000044680 0.000077534 30 48 -0.000090091 0.000041091 -0.000007777 31 52 -0.000048410 0.000030017 -0.000070843 32 52 -0.000092256 -0.000004347 0.000108554 33 48 0.000075367 -0.000017302 -0.000000041 34 52 0.000101992 -0.000019399 0.000031801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313098 RMS 0.000092166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000246978 RMS 0.000048341 Search for a local minimum. Step number 53 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 DE= -1.96D-05 DEPred=-1.26D-05 R= 1.55D+00 SS= 1.41D+00 RLast= 3.81D-02 DXNew= 2.5227D+00 1.1421D-01 Trust test= 1.55D+00 RLast= 3.81D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 -1 1 0 0 1 0 0 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 ITU= -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00139 0.00245 0.00423 0.00520 0.00639 Eigenvalues --- 0.00817 0.01009 0.01085 0.01225 0.01414 Eigenvalues --- 0.01466 0.01719 0.01747 0.01798 0.01980 Eigenvalues --- 0.02044 0.02314 0.02581 0.02687 0.02914 Eigenvalues --- 0.03656 0.03947 0.04113 0.04296 0.04377 Eigenvalues --- 0.04728 0.04978 0.05595 0.05768 0.05905 Eigenvalues --- 0.06055 0.06226 0.06333 0.06367 0.06494 Eigenvalues --- 0.06509 0.06652 0.06687 0.06851 0.06945 Eigenvalues --- 0.07015 0.07074 0.07187 0.07258 0.07325 Eigenvalues --- 0.07449 0.07483 0.07581 0.07609 0.07650 Eigenvalues --- 0.07701 0.07812 0.07907 0.07943 0.08118 Eigenvalues --- 0.08353 0.08360 0.08417 0.08641 0.08810 Eigenvalues --- 0.08890 0.09081 0.09221 0.09642 0.09867 Eigenvalues --- 0.10166 0.10642 0.10851 0.11055 0.11592 Eigenvalues --- 0.11679 0.12274 0.12465 0.13290 0.13460 Eigenvalues --- 0.14294 0.14514 0.14753 0.15115 0.15740 Eigenvalues --- 0.16645 0.16910 0.17587 0.18462 0.19819 Eigenvalues --- 0.21012 0.22952 0.23705 0.27431 0.29210 Eigenvalues --- 0.33397 0.37543 0.38439 0.44556 0.55733 Eigenvalues --- 0.85563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-3.96418415D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.42813 -1.46207 0.06336 -0.00759 -0.02184 Iteration 1 RMS(Cart)= 0.01065259 RMS(Int)= 0.00005066 Iteration 2 RMS(Cart)= 0.00007930 RMS(Int)= 0.00002900 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002900 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.17496 -0.00005 0.00171 -0.00043 0.00129 5.17625 R2 12.16882 -0.00008 0.00282 0.00685 0.00966 12.17847 R3 5.51436 0.00001 0.00184 0.00013 0.00197 5.51633 R4 5.55005 -0.00009 -0.00087 -0.00231 -0.00319 5.54687 R5 5.88408 -0.00006 -0.00165 -0.00190 -0.00349 5.88059 R6 3.61732 -0.00025 -0.00298 -0.00043 -0.00341 3.61390 R7 5.45598 0.00003 0.00044 0.00051 0.00094 5.45691 R8 5.45496 -0.00004 0.00050 -0.00037 0.00012 5.45508 R9 5.49108 -0.00007 0.00179 0.00065 0.00242 5.49350 R10 2.85048 0.00006 0.00200 -0.00044 0.00155 2.85204 R11 2.06112 -0.00002 -0.00013 0.00005 -0.00008 2.06104 R12 2.06357 -0.00002 0.00049 -0.00018 0.00032 2.06389 R13 5.45121 0.00006 -0.00137 0.00066 -0.00072 5.45049 R14 5.45279 0.00007 -0.00240 0.00059 -0.00182 5.45098 R15 2.63322 0.00011 0.00096 0.00030 0.00126 2.63448 R16 2.33855 0.00008 -0.00041 0.00004 -0.00037 2.33818 R17 5.45743 0.00004 -0.00040 0.00079 0.00039 5.45781 R18 5.45119 0.00005 -0.00068 0.00073 0.00004 5.45123 R19 1.86135 0.00001 0.00004 -0.00001 0.00002 1.86137 R20 5.49581 -0.00005 -0.00134 0.00006 -0.00131 5.49450 R21 5.48932 -0.00007 -0.00158 0.00031 -0.00130 5.48801 R22 5.44359 -0.00001 -0.00056 0.00052 -0.00006 5.44353 R23 5.43036 0.00000 -0.00134 0.00038 -0.00096 5.42940 R24 5.42983 0.00000 -0.00080 0.00065 -0.00014 5.42969 R25 5.43557 0.00000 0.00196 0.00059 0.00253 5.43810 R26 5.41933 0.00007 0.00005 0.00079 0.00091 5.42024 R27 5.43674 0.00006 -0.00161 0.00002 -0.00153 5.43520 R28 5.57340 0.00004 0.00038 0.00008 0.00046 5.57386 R29 5.42197 -0.00003 -0.00095 -0.00080 -0.00175 5.42023 R30 5.58930 -0.00004 0.00005 -0.00076 -0.00071 5.58859 R31 5.39736 -0.00002 -0.00190 -0.00022 -0.00212 5.39523 R32 5.50022 -0.00001 0.00385 -0.00013 0.00372 5.50394 R33 5.47006 0.00008 0.00165 0.00085 0.00250 5.47256 R34 5.56964 -0.00010 -0.00263 -0.00157 -0.00420 5.56544 R35 5.40741 -0.00001 -0.00049 -0.00101 -0.00151 5.40590 R36 5.56856 0.00003 0.00080 0.00013 0.00093 5.56948 R37 5.42894 -0.00005 -0.00106 -0.00103 -0.00209 5.42685 R38 5.53161 0.00006 0.00591 0.00090 0.00682 5.53843 R39 5.46221 -0.00008 -0.00262 -0.00114 -0.00378 5.45843 R40 5.57455 -0.00003 0.00138 0.00006 0.00147 5.57602 R41 5.44227 -0.00003 -0.00255 -0.00108 -0.00365 5.43862 R42 5.46397 -0.00004 -0.00036 -0.00065 -0.00102 5.46295 R43 5.49938 -0.00002 0.00148 0.00026 0.00173 5.50111 R44 5.39591 -0.00006 -0.00159 -0.00038 -0.00195 5.39396 R45 5.39725 -0.00010 -0.00037 -0.00207 -0.00243 5.39482 A1 2.37435 -0.00014 -0.00345 -0.00412 -0.00763 2.36672 A2 1.94854 -0.00005 -0.00580 -0.00249 -0.00837 1.94016 A3 1.90693 0.00004 0.00466 0.00256 0.00728 1.91421 A4 1.18002 -0.00008 0.00076 -0.00009 0.00065 1.18066 A5 1.51542 0.00002 0.00072 0.00039 0.00109 1.51650 A6 1.50502 0.00003 0.00188 0.00116 0.00304 1.50806 A7 1.19523 -0.00006 -0.00453 -0.00417 -0.00866 1.18657 A8 2.21947 0.00009 0.00236 0.00208 0.00442 2.22389 A9 1.95900 -0.00006 -0.00190 -0.00213 -0.00402 1.95498 A10 1.97910 -0.00002 -0.00100 -0.00091 -0.00188 1.97722 A11 1.83200 0.00016 -0.00160 0.00027 -0.00133 1.83067 A12 1.19162 0.00001 -0.00198 -0.00124 -0.00321 1.18841 A13 1.19848 -0.00002 -0.00174 -0.00155 -0.00329 1.19519 A14 1.24638 0.00006 0.00164 0.00015 0.00176 1.24814 A15 1.86014 -0.00001 -0.00146 -0.00137 -0.00282 1.85731 A16 1.90481 0.00006 0.00026 -0.00026 0.00000 1.90481 A17 1.91003 0.00000 -0.00096 -0.00108 -0.00204 1.90799 A18 1.92817 0.00002 0.00090 0.00039 0.00130 1.92947 A19 1.91100 0.00005 0.00105 0.00103 0.00208 1.91308 A20 1.85541 0.00000 -0.00007 -0.00001 -0.00008 1.85533 A21 1.93104 -0.00002 -0.00241 0.00059 -0.00182 1.92923 A22 1.90738 -0.00002 0.00100 -0.00119 -0.00019 1.90719 A23 1.92950 -0.00004 -0.00036 -0.00086 -0.00122 1.92828 A24 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0.00070 0.00015 0.00084 -0.40417 D156 -0.20317 -0.00002 0.00303 -0.00160 0.00143 -0.20173 D157 -1.75551 -0.00001 0.00189 -0.00200 -0.00010 -1.75561 D158 -1.19330 -0.00004 0.00104 -0.00121 -0.00017 -1.19347 D159 1.65336 -0.00007 -0.00038 -0.00058 -0.00097 1.65240 D160 1.26289 0.00004 -0.00019 0.00214 0.00191 1.26480 D161 -1.67506 0.00004 0.00076 0.00035 0.00107 -1.67399 D162 -0.77764 0.00005 0.00863 0.00619 0.01476 -0.76289 D163 1.63611 0.00000 -0.00009 -0.00067 -0.00075 1.63537 D164 0.78902 -0.00010 -0.00703 -0.00578 -0.01277 0.77626 D165 -1.63748 -0.00009 -0.00131 -0.00142 -0.00273 -1.64020 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.071950 0.001800 NO RMS Displacement 0.010694 0.001200 NO Predicted change in Energy=-1.827358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.628312 0.842322 0.421363 2 16 0 0.978474 -0.372244 -1.946229 3 52 0 0.468284 -0.305439 6.655901 4 6 0 -0.668236 0.440706 -2.479809 5 48 0 3.297549 -0.215593 6.085072 6 6 0 -1.505346 -0.530888 -3.275445 7 48 0 -0.612064 2.240556 5.828965 8 8 0 -2.298670 -1.324691 -2.448377 9 48 0 -0.753972 -2.424598 5.085516 10 8 0 -1.527920 -0.645170 -4.507259 11 52 0 4.457589 0.487312 1.046181 12 52 0 0.018411 3.273304 0.759573 13 1 0 -1.211590 0.780480 -1.597283 14 52 0 0.003183 -1.777886 0.842356 15 1 0 -0.400222 1.288807 -3.113615 16 52 0 5.113330 2.025102 6.049416 17 1 0 -2.820432 -1.962089 -2.988476 18 52 0 5.034924 -2.405463 5.373360 19 48 0 4.648694 -2.010603 2.468045 20 48 0 4.840161 2.418285 3.138971 21 52 0 -3.270627 2.773781 4.834420 22 52 0 0.621500 4.846802 5.744698 23 52 0 0.442667 -5.015324 4.528618 24 52 0 -3.497446 -2.529196 4.138737 25 48 0 1.386753 4.600903 2.909179 26 48 0 -2.444314 2.484949 2.022409 27 48 0 -2.789424 -1.537924 1.451224 28 48 0 1.247933 -4.171150 1.840019 29 48 0 3.446194 4.331624 5.692302 30 48 0 3.285110 -4.501831 4.539923 31 52 0 4.205939 5.238433 2.962704 32 52 0 4.039237 -4.736004 1.641158 33 48 0 -4.278099 0.236353 3.980052 34 52 0 -4.510881 0.697375 1.018331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.739151 0.000000 3 Te 6.444570 8.617505 0.000000 4 C 3.721858 1.912394 9.236320 0.000000 5 Cd 5.998595 8.360888 2.887673 9.461257 0.000000 6 C 5.037053 2.821586 10.128064 1.509233 10.525516 7 Cd 6.018015 8.355249 2.886705 8.501668 4.624212 8 O 5.324710 3.449490 9.569889 2.403316 10.264868 9 Cd 6.172711 7.527214 2.907035 8.090207 4.721614 10 O 6.038688 3.593798 11.345325 2.455349 11.647626 11 Te 2.919117 4.668789 6.929067 6.221645 5.218256 12 Te 2.935276 4.640378 6.912053 4.357602 7.161431 13 H 3.484795 2.499383 8.492128 1.090656 8.963430 14 Te 3.111875 3.271579 6.015125 4.050893 6.385897 15 H 4.100044 2.454115 9.936768 1.092161 10.027590 16 Te 6.724530 9.315291 5.232179 10.425186 2.884276 17 H 6.267619 4.248008 10.323476 3.265595 11.081932 18 Te 6.831939 8.611919 5.187409 10.114296 2.884534 19 Cd 4.631500 5.969971 6.158047 7.665503 4.257997 20 Cd 4.492775 6.968424 6.237049 8.113196 4.242226 21 Te 6.870605 8.598229 5.174829 8.106394 7.324031 22 Te 6.737019 9.301410 5.234440 9.419109 5.736283 23 Te 7.251711 7.985544 5.168075 8.951001 5.797441 24 Te 7.173521 7.855770 5.196944 7.786521 7.437267 25 Cd 4.513813 6.962317 6.241290 7.111358 6.077506 26 Cd 4.674169 5.969013 6.143186 5.253889 7.534398 27 Cd 5.122751 5.205627 6.262615 4.885431 7.763527 28 Cd 5.224191 5.370286 6.224491 6.603169 6.153684 29 Cd 6.577441 9.303933 5.594535 9.942393 4.566569 30 Cd 6.947481 8.027716 5.479195 9.451681 4.556257 31 Te 5.694591 8.123659 7.638343 8.740521 6.349863 32 Te 6.198240 6.424953 7.584804 8.120407 6.382209 33 Cd 6.922222 7.944983 5.475569 7.402883 7.875647 34 Te 6.169851 6.329749 7.588143 5.202766 9.352912 6 7 8 9 10 6 C 0.000000 7 Cd 9.558721 0.000000 8 O 1.394105 9.168971 0.000000 9 Cd 8.605600 4.726153 7.768875 0.000000 10 O 1.237311 10.770504 2.301043 9.787067 0.000000 11 Te 7.434365 7.186813 7.819356 7.208038 8.243151 12 Te 5.751094 5.211795 6.066413 7.195585 6.744265 13 H 2.149931 7.592129 2.517509 7.425748 3.255842 14 Te 4.559270 6.433714 4.041390 4.358431 5.678530 15 H 2.135129 8.995579 3.298032 9.007788 2.637085 16 Te 11.717209 5.733685 11.763135 7.426585 12.754605 17 H 1.964723 10.014309 0.984997 8.347066 2.389888 18 Te 11.004135 7.326769 10.776327 5.796079 11.991505 19 Cd 8.546897 7.552729 8.538592 6.017586 9.416467 20 Cd 9.492513 6.082303 9.807713 7.650939 10.411631 21 Te 8.933475 2.888150 8.413163 5.780982 10.099170 22 Te 10.714756 2.884666 10.664951 7.429650 11.827273 23 Te 9.209143 7.446553 8.355486 2.907566 10.228809 24 Te 7.932956 5.825191 6.802791 2.904132 9.065420 25 Cd 8.541023 4.253429 8.797636 7.660079 9.540449 26 Cd 6.167997 4.231635 5.875585 6.028559 7.298904 27 Cd 5.000437 6.179194 3.936139 4.258795 6.155642 28 Cd 6.855657 7.776970 6.250685 4.194200 7.773406 29 Cd 11.339411 4.567351 11.457225 7.978478 12.391180 30 Cd 9.989837 7.893630 9.492584 4.574577 10.949457 31 Te 10.238083 6.357348 10.708143 9.371717 11.103796 32 Te 8.520469 9.372552 8.278310 6.338852 9.248308 33 Cd 7.805066 4.568931 6.905049 4.552162 8.965212 34 Te 5.383157 6.381566 4.582651 6.356341 6.421264 11 12 13 14 15 11 Te 0.000000 12 Te 5.248829 0.000000 13 H 6.262064 3.644427 0.000000 14 Te 5.001440 5.051891 3.738014 0.000000 15 H 6.445512 4.372078 1.793314 5.021657 0.000000 16 Te 5.275145 7.449741 10.001285 8.227381 10.719259 17 H 8.674539 7.036778 3.470659 4.762563 4.054800 18 Te 5.236978 8.871349 9.887317 6.800167 10.733926 19 Cd 2.880589 7.230358 7.658979 4.927250 8.217821 20 Cd 2.873114 5.444435 7.857366 6.802841 8.236028 21 Te 8.905281 5.260387 7.041285 6.882738 8.579956 22 Te 7.469726 5.262231 8.590685 8.264488 9.600674 23 Te 7.650227 9.115209 8.593868 4.925716 9.942647 24 Te 9.052393 7.579513 7.005785 4.866724 8.761653 25 Cd 5.460992 2.873270 6.454085 6.846530 7.101922 26 Cd 7.251196 2.877720 4.186526 5.055149 5.655777 27 Cd 7.535572 5.613398 4.142216 2.868267 5.876772 28 Cd 5.712560 7.622269 6.510218 2.876186 7.554206 29 Cd 6.114581 6.099307 9.351129 8.526571 10.079574 30 Cd 6.202619 9.242029 9.262204 5.644726 10.280554 31 Te 5.129283 5.123564 8.367583 8.449128 8.587078 32 Te 5.273713 9.005180 8.275886 5.067374 8.866510 33 Cd 9.218614 6.168838 6.387975 5.677294 8.152650 34 Te 8.970973 5.216977 4.211136 5.151180 5.858352 16 17 18 19 20 16 Te 0.000000 17 H 12.669876 0.000000 18 Te 4.482534 11.481442 0.000000 19 Cd 5.415627 9.250072 2.957354 0.000000 20 Cd 2.949560 10.743275 5.319678 4.483508 0.000000 21 Te 8.504556 9.155810 9.802919 9.550168 8.293722 22 Te 5.313321 11.596388 8.497739 8.601090 5.521288 23 Te 8.584610 8.745099 5.349186 5.564618 8.748006 24 Te 9.926621 7.181722 8.622120 8.331852 9.746425 25 Cd 5.512097 9.775254 8.274691 7.385585 4.091779 26 Cd 8.575910 6.710185 9.543794 8.409479 7.369853 27 Cd 9.812852 4.460024 8.795238 7.522165 8.758462 28 Cd 8.429345 6.689239 5.472060 4.077690 7.616563 29 Cd 2.868260 12.419232 6.929223 7.215655 3.481884 30 Cd 6.944193 10.020216 2.855035 3.515431 7.229720 31 Te 4.547158 11.689052 8.057768 7.279371 2.895953 32 Te 8.142419 8.728298 4.511335 2.912558 7.353147 33 Cd 9.781658 7.451062 9.780230 9.328591 9.413337 34 Te 10.940754 5.097536 10.941493 9.660881 9.741695 21 22 23 24 25 21 Te 0.000000 22 Te 4.502741 0.000000 23 Te 8.634363 9.938429 0.000000 24 Te 5.353223 8.599429 4.675182 0.000000 25 Cd 5.360608 2.947244 9.797229 8.729578 0.000000 26 Cd 2.945102 5.369636 8.418422 5.543427 4.465501 27 Cd 5.501671 8.416238 5.657656 2.950702 7.566458 28 Cd 8.809989 9.846949 2.930809 5.522567 8.838059 29 Cd 6.948275 2.871768 9.886393 9.884258 3.472691 30 Cd 9.797906 9.795063 2.888475 7.074978 9.440490 31 Te 8.091778 4.554237 11.034212 11.002785 2.890868 32 Te 10.955726 10.970422 4.620688 8.240722 9.788840 33 Cd 2.860680 6.955306 7.082843 2.877996 7.230948 34 Te 4.517989 8.117735 8.336347 4.601603 7.320855 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.077850 0.000000 28 Cd 7.613777 4.835834 0.000000 29 Cd 7.181671 9.556217 9.590078 0.000000 30 Cd 9.379727 7.431338 3.398370 8.909762 0.000000 31 Te 7.258905 9.855897 9.927259 2.974932 9.910010 32 Te 9.712052 7.542838 2.854818 9.949139 3.004394 33 Cd 3.500188 3.429167 7.385313 8.908858 8.942370 34 Te 2.911063 2.854360 7.585621 9.918105 10.010536 31 32 33 34 31 Te 0.000000 32 Te 10.062986 0.000000 33 Cd 9.901248 9.968593 0.000000 34 Te 10.019218 10.149584 3.006413 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.086531 -0.221109 3.011761 2 16 0 -1.658582 0.610470 4.952382 3 52 0 0.326712 0.122927 -3.419136 4 6 0 -2.860306 -0.857379 5.194315 5 48 0 2.627319 1.359217 -2.187287 6 6 0 -4.222224 -0.362971 5.616835 7 48 0 0.285179 -2.615222 -2.505962 8 8 0 -5.017674 -0.042609 4.517673 9 48 0 -2.081610 1.475595 -2.512975 10 8 0 -4.634079 -0.244288 6.777536 11 52 0 2.525297 1.383053 3.029917 12 52 0 -0.134171 -3.127299 2.663634 13 1 0 -2.931147 -1.428968 4.268141 14 52 0 -2.331494 1.345841 1.836352 15 1 0 -2.436719 -1.472224 5.991406 16 52 0 5.149756 0.208174 -1.392643 17 1 0 -5.892735 0.294772 4.818771 18 52 0 2.958542 4.118571 -1.414763 19 48 0 1.992663 3.655577 1.341803 20 48 0 4.278427 -0.201138 1.395395 21 52 0 -2.032514 -4.290577 -2.102365 22 52 0 2.455817 -4.357707 -1.748750 23 52 0 -2.345037 4.338089 -2.076313 24 52 0 -4.737373 0.326007 -2.269339 25 48 0 2.214305 -3.723326 1.119260 26 48 0 -2.234020 -3.590505 0.751215 27 48 0 -4.446043 -0.167063 0.625252 28 48 0 -2.035108 4.020357 0.820691 29 48 0 4.632317 -2.598321 -1.104963 30 48 0 0.313882 5.191461 -1.337939 31 52 0 4.919276 -2.991677 1.829854 32 52 0 0.050386 5.811732 1.589896 33 48 0 -4.240748 -2.483926 -1.894507 34 52 0 -5.062146 -2.933679 0.962335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112364 0.0110493 0.0082680 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3259.3825574495 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12151 LenP2D= 29933. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.135116956 A.U. after 12 cycles Convg = 0.6956D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12151 LenP2D= 29933. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000082691 0.000232590 -0.000131025 2 16 0.000069492 -0.000068453 0.000306887 3 52 -0.000016097 -0.000022054 -0.000298323 4 6 -0.000370758 -0.000046172 -0.000348554 5 48 -0.000120984 0.000011000 0.000131465 6 6 0.000207467 0.000170912 0.000361373 7 48 0.000055486 -0.000132679 0.000101269 8 8 0.000034010 -0.000062108 0.000010840 9 48 0.000022766 0.000076412 0.000032755 10 8 0.000012073 -0.000042495 -0.000113642 11 52 -0.000027625 -0.000065514 -0.000090806 12 52 -0.000089013 -0.000103328 -0.000051542 13 1 0.000055346 0.000058744 0.000067013 14 52 0.000103327 0.000157669 0.000216435 15 1 -0.000107137 -0.000092253 -0.000017269 16 52 0.000070984 0.000060176 -0.000017832 17 1 -0.000027686 0.000087304 -0.000100164 18 52 0.000149343 -0.000036115 -0.000020807 19 48 -0.000012891 -0.000081493 -0.000017118 20 48 0.000006420 -0.000015585 0.000118461 21 52 -0.000055592 0.000068819 0.000053722 22 52 -0.000039239 0.000065723 -0.000028847 23 52 -0.000008786 -0.000016286 -0.000099719 24 52 -0.000021423 -0.000152081 0.000005912 25 48 0.000105077 0.000022286 0.000089966 26 48 0.000001030 -0.000087586 -0.000051755 27 48 -0.000125544 -0.000018057 -0.000000202 28 48 0.000051636 -0.000141365 0.000074650 29 48 -0.000013832 -0.000008000 0.000048184 30 48 -0.000039726 -0.000041486 0.000083441 31 52 -0.000012628 0.000013321 -0.000130408 32 52 0.000002600 0.000077107 -0.000065847 33 48 0.000028345 0.000074244 -0.000044541 34 52 0.000030865 0.000056801 -0.000073971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370758 RMS 0.000109857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000359799 RMS 0.000058209 Search for a local minimum. Step number 54 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 54 DE= -2.32D-05 DEPred=-1.83D-05 R= 1.27D+00 SS= 1.41D+00 RLast= 8.39D-02 DXNew= 2.5227D+00 2.5182D-01 Trust test= 1.27D+00 RLast= 8.39D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 -1 1 0 0 1 0 0 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00131 0.00244 0.00332 0.00461 0.00620 Eigenvalues --- 0.00743 0.01007 0.01081 0.01226 0.01413 Eigenvalues --- 0.01462 0.01718 0.01738 0.01785 0.01987 Eigenvalues --- 0.02054 0.02306 0.02577 0.02691 0.02938 Eigenvalues --- 0.03680 0.03949 0.04112 0.04345 0.04461 Eigenvalues --- 0.04760 0.04992 0.05569 0.05741 0.05918 Eigenvalues --- 0.06071 0.06228 0.06329 0.06436 0.06502 Eigenvalues --- 0.06555 0.06655 0.06743 0.06854 0.06972 Eigenvalues --- 0.07063 0.07079 0.07183 0.07253 0.07352 Eigenvalues --- 0.07426 0.07496 0.07583 0.07607 0.07659 Eigenvalues --- 0.07700 0.07818 0.07902 0.07954 0.08120 Eigenvalues --- 0.08355 0.08363 0.08432 0.08646 0.08813 Eigenvalues --- 0.08893 0.09038 0.09220 0.09627 0.09910 Eigenvalues --- 0.10183 0.10635 0.10847 0.11019 0.11619 Eigenvalues --- 0.11721 0.12293 0.12481 0.13274 0.13467 Eigenvalues --- 0.14296 0.14622 0.14799 0.15114 0.15793 Eigenvalues --- 0.16686 0.16902 0.17661 0.19159 0.19740 Eigenvalues --- 0.21009 0.22999 0.24403 0.28967 0.29249 Eigenvalues --- 0.33952 0.37750 0.38422 0.44781 0.55725 Eigenvalues --- 0.85787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-3.00289016D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79630 -1.21889 0.34834 0.05763 0.01662 Iteration 1 RMS(Cart)= 0.00889324 RMS(Int)= 0.00004516 Iteration 2 RMS(Cart)= 0.00007050 RMS(Int)= 0.00003105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003105 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.17625 -0.00011 0.00001 -0.00196 -0.00196 5.17429 R2 12.17847 -0.00011 0.00221 0.00237 0.00456 12.18304 R3 5.51633 0.00001 0.00117 0.00126 0.00244 5.51877 R4 5.54687 -0.00011 -0.00187 -0.00119 -0.00306 5.54381 R5 5.88059 0.00000 -0.00166 0.00088 -0.00073 5.87987 R6 3.61390 0.00023 -0.00169 0.00010 -0.00159 3.61231 R7 5.45691 0.00001 0.00047 0.00002 0.00047 5.45738 R8 5.45508 -0.00005 -0.00024 -0.00097 -0.00122 5.45386 R9 5.49350 -0.00005 0.00110 0.00043 0.00151 5.49501 R10 2.85204 -0.00031 0.00049 -0.00031 0.00019 2.85222 R11 2.06104 0.00004 -0.00003 0.00003 0.00001 2.06105 R12 2.06389 -0.00009 0.00009 0.00000 0.00009 2.06397 R13 5.45049 0.00009 -0.00019 0.00041 0.00021 5.45070 R14 5.45098 0.00012 -0.00069 0.00043 -0.00026 5.45072 R15 2.63448 -0.00007 0.00063 0.00011 0.00074 2.63522 R16 2.33818 0.00012 -0.00018 -0.00010 -0.00029 2.33789 R17 5.45781 0.00006 0.00047 0.00055 0.00102 5.45883 R18 5.45123 0.00007 0.00027 0.00050 0.00075 5.45198 R19 1.86137 0.00001 -0.00001 0.00000 -0.00001 1.86136 R20 5.49450 0.00002 -0.00064 0.00033 -0.00034 5.49417 R21 5.48801 0.00003 -0.00056 0.00051 -0.00008 5.48793 R22 5.44353 0.00003 0.00016 0.00036 0.00051 5.44404 R23 5.42940 0.00005 -0.00018 0.00010 -0.00009 5.42931 R24 5.42969 0.00007 0.00006 0.00053 0.00060 5.43029 R25 5.43810 -0.00004 0.00115 0.00017 0.00130 5.43940 R26 5.42024 0.00007 0.00068 0.00033 0.00108 5.42132 R27 5.43520 0.00010 -0.00069 0.00000 -0.00063 5.43457 R28 5.57386 0.00003 0.00046 -0.00045 0.00001 5.57387 R29 5.42023 0.00001 -0.00091 0.00004 -0.00086 5.41937 R30 5.58859 0.00005 -0.00041 0.00043 0.00002 5.58861 R31 5.39523 0.00006 -0.00090 0.00040 -0.00051 5.39473 R32 5.50394 -0.00006 0.00179 0.00077 0.00256 5.50650 R33 5.47256 0.00003 0.00154 0.00065 0.00219 5.47475 R34 5.56544 0.00004 -0.00240 -0.00026 -0.00267 5.56277 R35 5.40590 0.00003 -0.00087 0.00024 -0.00065 5.40525 R36 5.56948 0.00004 0.00082 -0.00005 0.00077 5.57025 R37 5.42685 0.00001 -0.00118 0.00001 -0.00117 5.42569 R38 5.53843 -0.00005 0.00393 0.00023 0.00416 5.54259 R39 5.45843 0.00002 -0.00224 -0.00013 -0.00238 5.45605 R40 5.57602 -0.00002 0.00101 0.00012 0.00116 5.57718 R41 5.43862 0.00010 -0.00211 0.00053 -0.00159 5.43703 R42 5.46295 -0.00002 -0.00081 -0.00033 -0.00114 5.46181 R43 5.50111 -0.00004 0.00091 0.00036 0.00127 5.50238 R44 5.39396 0.00001 -0.00103 -0.00029 -0.00129 5.39267 R45 5.39482 -0.00002 -0.00186 -0.00034 -0.00218 5.39264 A1 2.36672 -0.00014 -0.00495 -0.00415 -0.00911 2.35761 A2 1.94016 0.00001 -0.00388 -0.00167 -0.00562 1.93454 A3 1.91421 -0.00001 0.00400 0.00244 0.00649 1.92070 A4 1.18066 -0.00008 0.00005 0.00042 0.00044 1.18110 A5 1.51650 0.00000 0.00035 -0.00008 0.00026 1.51676 A6 1.50806 0.00003 0.00142 0.00074 0.00216 1.51023 A7 1.18657 -0.00006 -0.00515 -0.00465 -0.00977 1.17681 A8 2.22389 0.00008 0.00244 0.00184 0.00426 2.22815 A9 1.95498 -0.00006 -0.00258 -0.00234 -0.00491 1.95007 A10 1.97722 -0.00002 -0.00113 -0.00118 -0.00229 1.97493 A11 1.83067 0.00036 -0.00064 0.00070 0.00006 1.83072 A12 1.18841 0.00003 -0.00074 0.00032 -0.00042 1.18799 A13 1.19519 -0.00001 -0.00095 -0.00045 -0.00139 1.19380 A14 1.24814 0.00003 0.00180 0.00096 0.00275 1.25089 A15 1.85731 0.00000 -0.00058 -0.00003 -0.00059 1.85672 A16 1.90481 0.00004 0.00101 0.00081 0.00183 1.90664 A17 1.90799 0.00001 -0.00032 0.00010 -0.00021 1.90777 A18 1.92947 -0.00005 0.00069 -0.00036 0.00033 1.92980 A19 1.91308 -0.00003 0.00135 -0.00037 0.00098 1.91406 A20 1.85533 0.00008 -0.00006 0.00062 0.00055 1.85589 A21 1.92923 0.00014 -0.00063 0.00001 -0.00061 1.92861 A22 1.90719 -0.00013 -0.00049 -0.00022 -0.00071 1.90648 A23 1.92828 -0.00001 -0.00085 0.00035 -0.00050 1.92779 A24 2.26976 0.00001 -0.00035 -0.00015 -0.00051 2.26925 A25 2.23353 0.00000 -0.00025 -0.00012 -0.00037 2.23317 A26 1.77986 -0.00001 0.00059 0.00027 0.00089 1.78075 A27 1.94920 0.00022 -0.00020 0.00054 0.00033 1.94953 A28 2.20734 -0.00009 0.00057 -0.00026 0.00031 2.20765 A29 2.12663 -0.00013 -0.00036 -0.00029 -0.00065 2.12598 A30 2.22179 0.00001 0.00056 0.00013 0.00068 2.22247 A31 2.27205 0.00003 0.00048 0.00042 0.00091 2.27296 A32 1.78930 -0.00004 -0.00106 -0.00056 -0.00160 1.78770 A33 1.92261 -0.00019 -0.00015 -0.00071 -0.00086 1.92175 A34 2.18948 -0.00002 -0.00150 -0.00094 -0.00243 2.18705 A35 2.21374 0.00003 0.00057 0.00003 0.00062 2.21436 A36 1.86948 -0.00001 0.00120 0.00088 0.00205 1.87153 A37 1.84981 0.00005 0.00032 0.00039 0.00070 1.85052 A38 1.77545 -0.00003 -0.00130 -0.00091 -0.00218 1.77328 A39 1.78690 -0.00002 -0.00182 -0.00119 -0.00301 1.78389 A40 1.77999 -0.00005 -0.00178 -0.00141 -0.00317 1.77682 A41 1.86821 0.00001 -0.00095 -0.00071 -0.00169 1.86652 A42 1.77810 0.00003 -0.00053 -0.00042 -0.00096 1.77715 A43 2.05639 0.00002 0.00417 0.00260 0.00665 2.06304 A44 2.11945 0.00005 0.00356 0.00284 0.00627 2.12573 A45 2.00132 -0.00001 -0.00054 0.00041 -0.00037 2.00095 A46 1.62828 -0.00002 -0.00134 -0.00041 -0.00177 1.62651 A47 1.83418 -0.00002 -0.00045 0.00051 0.00007 1.83424 A48 1.28296 0.00001 0.00084 0.00011 0.00094 1.28390 A49 1.63320 -0.00003 -0.00108 -0.00024 -0.00133 1.63187 A50 1.83415 -0.00005 -0.00136 -0.00006 -0.00142 1.83273 A51 1.29866 0.00001 0.00062 0.00094 0.00154 1.30020 A52 2.22605 0.00002 0.00110 0.00057 0.00167 2.22772 A53 2.28818 -0.00006 0.00077 -0.00005 0.00070 2.28888 A54 1.75310 0.00004 -0.00165 -0.00025 -0.00188 1.75122 A55 2.26723 0.00002 0.00208 0.00161 0.00370 2.27093 A56 2.19075 -0.00010 -0.00122 -0.00133 -0.00256 2.18819 A57 1.78253 0.00008 -0.00098 -0.00016 -0.00113 1.78140 A58 1.62324 0.00001 0.00045 0.00008 0.00052 1.62376 A59 1.83720 -0.00002 -0.00054 0.00033 -0.00020 1.83700 A60 1.29393 -0.00001 0.00077 0.00045 0.00121 1.29514 A61 1.63460 0.00001 0.00073 0.00047 0.00119 1.63578 A62 1.83286 -0.00002 -0.00074 0.00018 -0.00056 1.83229 A63 1.27875 0.00001 0.00023 -0.00005 0.00019 1.27893 A64 1.60294 -0.00002 -0.00027 -0.00075 -0.00105 1.60189 A65 1.81919 -0.00001 0.00004 0.00050 0.00054 1.81973 A66 1.24718 0.00000 -0.00061 0.00018 -0.00040 1.24679 A67 1.62899 -0.00002 0.00057 -0.00026 0.00029 1.62928 A68 1.81276 -0.00004 -0.00038 0.00007 -0.00032 1.81244 A69 1.25776 -0.00004 0.00012 -0.00017 0.00000 1.25775 A70 2.25838 -0.00004 -0.00026 0.00011 -0.00014 2.25825 A71 2.18974 -0.00005 0.00012 -0.00026 -0.00014 2.18960 A72 1.78954 0.00009 0.00011 0.00027 0.00038 1.78991 A73 2.25524 -0.00002 0.00056 0.00045 0.00101 2.25626 A74 2.24514 -0.00003 0.00006 -0.00027 -0.00023 2.24492 A75 1.76234 0.00005 -0.00045 0.00021 -0.00024 1.76210 A76 1.98107 -0.00002 -0.00285 -0.00270 -0.00552 1.97554 A77 2.24019 -0.00005 -0.00276 -0.00177 -0.00458 2.23561 A78 1.83020 0.00008 -0.00037 0.00090 0.00044 1.83064 A79 2.02524 -0.00002 -0.00300 -0.00245 -0.00538 2.01987 A80 2.16957 -0.00005 0.00075 -0.00033 0.00038 2.16995 A81 1.84997 0.00007 -0.00109 0.00063 -0.00051 1.84946 A82 2.36556 0.00003 0.00087 -0.00067 0.00021 2.36577 A83 2.39616 0.00005 0.00190 0.00016 0.00205 2.39821 A84 1.57074 0.00002 0.00105 0.00054 0.00159 1.57233 A85 1.57047 0.00001 -0.00024 -0.00041 -0.00066 1.56981 A86 2.40439 0.00003 0.00098 -0.00041 0.00057 2.40496 A87 1.57123 -0.00001 0.00185 0.00043 0.00231 1.57353 D1 1.58120 0.00001 0.00378 0.00114 0.00486 1.58607 D2 -2.81368 -0.00007 -0.00403 -0.00407 -0.00804 -2.82172 D3 -0.26301 0.00007 0.00012 -0.00012 0.00001 -0.26300 D4 1.61973 0.00003 -0.00237 -0.00210 -0.00447 1.61526 D5 2.12570 0.00001 -0.00638 -0.00344 -0.00979 2.11591 D6 -2.07915 0.00000 -0.00595 -0.00339 -0.00931 -2.08845 D7 0.02314 0.00000 -0.00692 -0.00362 -0.01051 0.01264 D8 0.07546 0.00005 0.00142 0.00110 0.00250 0.07797 D9 2.15380 0.00004 0.00185 0.00115 0.00298 2.15679 D10 -2.02709 0.00004 0.00088 0.00092 0.00178 -2.02531 D11 -2.15538 -0.00003 -0.00084 -0.00068 -0.00151 -2.15689 D12 -0.07704 -0.00004 -0.00041 -0.00062 -0.00103 -0.07807 D13 2.02525 -0.00004 -0.00138 -0.00086 -0.00223 2.02301 D14 2.08727 -0.00001 -0.00032 -0.00029 -0.00060 2.08667 D15 -2.11758 -0.00002 0.00011 -0.00024 -0.00012 -2.11770 D16 -0.01529 -0.00002 -0.00086 -0.00047 -0.00132 -0.01661 D17 -1.52443 0.00011 0.00471 0.00402 0.00873 -1.51571 D18 2.89658 0.00012 0.00706 0.00552 0.01256 2.90914 D19 0.88881 -0.00004 -0.00206 -0.00129 -0.00333 0.88548 D20 -0.97336 -0.00003 0.00028 0.00021 0.00050 -0.97286 D21 2.33868 -0.00001 -0.00034 -0.00068 -0.00101 2.33767 D22 0.47651 0.00000 0.00200 0.00082 0.00282 0.47933 D23 -0.24095 0.00001 0.00284 0.00331 0.00612 -0.23483 D24 -2.10312 0.00002 0.00518 0.00481 0.00995 -2.09317 D25 -2.90118 -0.00010 -0.00377 -0.00360 -0.00738 -2.90856 D26 1.52205 -0.00012 -0.00222 -0.00238 -0.00461 1.51744 D27 0.98133 0.00004 -0.00017 -0.00009 -0.00027 0.98106 D28 -0.87862 0.00002 0.00138 0.00113 0.00250 -0.87612 D29 -0.47268 0.00003 -0.00136 -0.00029 -0.00164 -0.47432 D30 -2.33263 0.00000 0.00020 0.00093 0.00113 -2.33150 D31 2.10107 0.00000 -0.00493 -0.00462 -0.00951 2.09156 D32 0.24111 -0.00003 -0.00338 -0.00339 -0.00673 0.23438 D33 -1.77654 0.00009 0.00387 0.00458 0.00848 -1.76806 D34 1.86905 -0.00003 -0.01168 -0.00847 -0.02026 1.84879 D35 1.33598 0.00007 0.00829 0.00684 0.01522 1.35121 D36 -1.30161 -0.00005 -0.00726 -0.00621 -0.01352 -1.31513 D37 2.67820 0.00008 0.00739 0.00558 0.01310 2.69130 D38 0.04061 -0.00004 -0.00815 -0.00748 -0.01564 0.02496 D39 0.01542 0.00006 0.00880 0.00788 0.01673 0.03216 D40 -2.62218 -0.00006 -0.00675 -0.00518 -0.01201 -2.63418 D41 -2.61540 -0.00009 0.00343 -0.00277 0.00066 -2.61474 D42 -0.48447 0.00003 0.00400 -0.00324 0.00076 -0.48372 D43 1.59984 0.00005 0.00368 -0.00267 0.00101 1.60084 D44 1.53763 -0.00004 0.00096 -0.00098 -0.00001 1.53762 D45 -1.59497 -0.00001 -0.00205 -0.00005 -0.00208 -1.59705 D46 0.52625 -0.00004 0.00218 -0.00063 0.00157 0.52782 D47 -2.60635 -0.00002 -0.00082 0.00029 -0.00050 -2.60685 D48 2.58329 -0.00001 0.00208 -0.00011 0.00194 2.58523 D49 -0.54931 0.00002 -0.00092 0.00081 -0.00012 -0.54944 D50 1.60050 0.00001 0.00003 -0.00005 -0.00004 1.60045 D51 -1.52933 0.00002 0.00041 0.00071 0.00111 -1.52822 D52 2.60759 0.00003 -0.00106 0.00009 -0.00100 2.60658 D53 -0.52224 0.00004 -0.00068 0.00084 0.00015 -0.52209 D54 0.55264 -0.00002 -0.00184 -0.00090 -0.00273 0.54991 D55 -2.57718 -0.00001 -0.00146 -0.00015 -0.00158 -2.57876 D56 1.67872 0.00002 -0.00081 0.00038 -0.00042 1.67829 D57 -1.63828 0.00000 0.00154 0.00018 0.00174 -1.63654 D58 0.66944 -0.00001 -0.00041 -0.00010 -0.00049 0.66895 D59 -2.64755 -0.00003 0.00194 -0.00031 0.00167 -2.64589 D60 2.69434 0.00002 -0.00065 0.00037 -0.00029 2.69404 D61 -0.62266 0.00000 0.00170 0.00017 0.00187 -0.62079 D62 1.51645 0.00004 0.00521 -0.00007 0.00514 1.52159 D63 -1.63134 0.00001 0.00591 -0.00127 0.00464 -1.62670 D64 -0.60496 0.00002 0.00346 0.00064 0.00410 -0.60086 D65 2.53043 0.00000 0.00417 -0.00057 0.00360 2.53403 D66 -2.73065 0.00003 0.00524 0.00034 0.00558 -2.72507 D67 0.40474 0.00000 0.00595 -0.00087 0.00508 0.40982 D68 -1.66449 0.00002 -0.00281 -0.00015 -0.00295 -1.66744 D69 -0.37643 0.00003 -0.00228 -0.00016 -0.00244 -0.37887 D70 1.46986 0.00000 -0.00039 -0.00090 -0.00129 1.46857 D71 2.75792 0.00001 0.00013 -0.00091 -0.00078 2.75714 D72 1.61151 -0.00004 0.00123 -0.00084 0.00038 1.61189 D73 0.30589 -0.00004 0.00086 -0.00175 -0.00088 0.30501 D74 -1.52305 -0.00002 -0.00111 -0.00011 -0.00123 -1.52428 D75 -2.82867 -0.00002 -0.00148 -0.00103 -0.00249 -2.83116 D76 -3.12090 -0.00009 -0.00044 -0.00020 -0.00064 -3.12154 D77 0.02657 -0.00006 -0.00112 0.00095 -0.00017 0.02639 D78 -1.63410 0.00002 -0.00006 0.00035 0.00029 -1.63381 D79 -0.33608 0.00001 0.00087 0.00083 0.00168 -0.33439 D80 1.49828 0.00001 -0.00036 -0.00024 -0.00060 1.49768 D81 2.79631 0.00000 0.00057 0.00025 0.00079 2.79710 D82 1.65445 -0.00002 0.00001 -0.00030 -0.00029 1.65415 D83 0.36908 -0.00003 -0.00043 -0.00037 -0.00080 0.36827 D84 -1.47756 -0.00001 0.00032 0.00031 0.00064 -1.47692 D85 -2.76293 -0.00003 -0.00012 0.00024 0.00013 -2.76280 D86 -1.75786 0.00003 0.00148 0.00026 0.00172 -1.75615 D87 -0.51288 0.00002 0.00078 0.00024 0.00101 -0.51187 D88 1.53039 0.00004 -0.00049 0.00047 -0.00006 1.53033 D89 2.77537 0.00003 -0.00119 0.00044 -0.00077 2.77460 D90 1.71064 -0.00004 -0.00042 0.00008 -0.00032 1.71032 D91 0.44805 0.00001 -0.00069 0.00032 -0.00039 0.44766 D92 -1.58025 -0.00005 0.00135 -0.00023 0.00116 -1.57909 D93 -2.84284 -0.00001 0.00108 0.00001 0.00109 -2.84174 D94 -1.81632 0.00002 0.00042 -0.00022 0.00016 -1.81615 D95 1.09650 0.00003 0.00179 0.00171 0.00347 1.09996 D96 0.03758 0.00000 -0.00155 -0.00151 -0.00307 0.03451 D97 2.95040 0.00001 -0.00018 0.00041 0.00023 2.95063 D98 1.82214 0.00001 -0.00050 0.00033 -0.00016 1.82198 D99 -0.95271 0.00000 0.00019 -0.00010 0.00009 -0.95262 D100 -0.08872 -0.00003 0.00011 0.00054 0.00064 -0.08808 D101 -2.86357 -0.00004 0.00079 0.00011 0.00090 -2.86267 D102 -1.82563 -0.00002 -0.00016 -0.00057 -0.00072 -1.82635 D103 0.93896 0.00000 -0.00022 -0.00004 -0.00025 0.93871 D104 0.10358 -0.00001 -0.00188 -0.00189 -0.00377 0.09981 D105 2.86817 0.00000 -0.00194 -0.00135 -0.00330 2.86486 D106 1.78829 -0.00002 -0.00044 0.00032 -0.00009 1.78820 D107 -1.09523 -0.00005 -0.00139 -0.00213 -0.00348 -1.09871 D108 -0.07300 0.00002 0.00199 0.00224 0.00425 -0.06875 D109 -2.95653 -0.00002 0.00105 -0.00021 0.00086 -2.95566 D110 -2.01052 -0.00008 -0.00402 -0.00480 -0.00890 -2.01942 D111 0.33688 -0.00004 -0.01300 -0.00972 -0.02270 0.31418 D112 0.66047 0.00004 0.01159 0.00802 0.01956 0.68003 D113 3.00787 0.00009 0.00261 0.00311 0.00576 3.01363 D114 1.94634 0.00007 0.00585 0.00545 0.01137 1.95771 D115 -0.40636 0.00002 0.01118 0.00830 0.01950 -0.38686 D116 -0.70598 -0.00006 -0.01050 -0.00778 -0.01823 -0.72421 D117 -3.05868 -0.00010 -0.00517 -0.00494 -0.01010 -3.06878 D118 -0.59606 0.00002 0.00103 0.00036 0.00141 -0.59465 D119 2.24239 0.00001 0.00027 0.00043 0.00071 2.24311 D120 -2.42463 0.00004 0.00112 -0.00028 0.00085 -2.42378 D121 0.41383 0.00003 0.00036 -0.00022 0.00015 0.41397 D122 0.17566 -0.00001 0.00082 0.00081 0.00164 0.17730 D123 1.72868 -0.00002 -0.00026 0.00025 -0.00003 1.72865 D124 0.68168 0.00001 0.00142 0.00126 0.00267 0.68435 D125 -2.28526 0.00001 0.00020 -0.00021 0.00000 -2.28526 D126 2.50862 -0.00003 0.00029 0.00125 0.00155 2.51017 D127 -0.45832 -0.00003 -0.00092 -0.00021 -0.00112 -0.45944 D128 -0.14463 0.00003 -0.00113 0.00186 0.00072 -0.14391 D129 -1.70725 0.00005 -0.00052 0.00184 0.00134 -1.70592 D130 -1.29962 -0.00005 0.00005 -0.00187 -0.00180 -1.30142 D131 1.65809 -0.00004 0.00136 -0.00024 0.00114 1.65923 D132 1.20448 0.00008 -0.00002 0.00092 0.00090 1.20538 D133 -1.65190 0.00007 -0.00006 0.00018 0.00011 -1.65179 D134 -0.64297 -0.00003 -0.00183 -0.00185 -0.00369 -0.64665 D135 2.29414 -0.00001 -0.00106 0.00002 -0.00105 2.29309 D136 -2.47591 0.00000 -0.00113 -0.00216 -0.00331 -2.47921 D137 0.46120 0.00002 -0.00036 -0.00028 -0.00067 0.46053 D138 0.15238 0.00002 0.00030 -0.00022 0.00010 0.15248 D139 1.70211 0.00003 0.00116 -0.00010 0.00106 1.70317 D140 0.59258 0.00003 0.00158 0.00123 0.00281 0.59539 D141 -2.23679 0.00003 0.00161 0.00088 0.00249 -2.23431 D142 2.41799 0.00000 0.00059 0.00129 0.00187 2.41986 D143 -0.41139 0.00000 0.00062 0.00093 0.00155 -0.40983 D144 -0.17230 0.00002 0.00042 -0.00048 -0.00007 -0.17237 D145 -1.73138 0.00000 -0.00066 -0.00092 -0.00157 -1.73295 D146 -0.26280 0.00003 0.00471 0.00343 0.00812 -0.25468 D147 2.22306 0.00002 0.00128 0.00094 0.00224 2.22531 D148 -2.08489 0.00003 0.00455 0.00266 0.00718 -2.07772 D149 0.40097 0.00002 0.00111 0.00017 0.00130 0.40227 D150 0.24030 -0.00002 0.00078 -0.00102 -0.00024 0.24006 D151 1.76097 -0.00005 0.00030 -0.00196 -0.00168 1.75930 D152 0.31386 -0.00001 -0.00665 -0.00425 -0.01087 0.30299 D153 -2.21056 0.00000 0.00108 0.00034 0.00142 -2.20914 D154 2.12025 -0.00005 -0.00724 -0.00409 -0.01130 2.10895 D155 -0.40417 -0.00004 0.00050 0.00050 0.00099 -0.40318 D156 -0.20173 -0.00003 -0.00040 -0.00031 -0.00070 -0.20244 D157 -1.75561 -0.00001 -0.00117 0.00004 -0.00112 -1.75673 D158 -1.19347 -0.00010 -0.00054 -0.00134 -0.00189 -1.19536 D159 1.65240 -0.00010 -0.00066 -0.00092 -0.00159 1.65080 D160 1.26480 0.00009 0.00145 0.00291 0.00431 1.26911 D161 -1.67399 0.00006 0.00060 0.00093 0.00149 -1.67250 D162 -0.76289 -0.00002 0.00829 0.00504 0.01326 -0.74963 D163 1.63537 -0.00001 -0.00086 -0.00070 -0.00155 1.63382 D164 0.77626 0.00003 -0.00736 -0.00411 -0.01142 0.76484 D165 -1.64020 0.00002 -0.00166 -0.00039 -0.00205 -1.64226 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.056513 0.001800 NO RMS Displacement 0.008936 0.001200 NO Predicted change in Energy=-9.773695D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.629496 0.861973 0.418661 2 16 0 0.983259 -0.370185 -1.939610 3 52 0 0.467575 -0.311410 6.650573 4 6 0 -0.666781 0.431591 -2.476785 5 48 0 3.296972 -0.219958 6.079394 6 6 0 -1.501003 -0.548859 -3.264741 7 48 0 -0.611263 2.236569 5.830054 8 8 0 -2.295433 -1.336070 -2.431794 9 48 0 -0.759784 -2.426678 5.077445 10 8 0 -1.521456 -0.675076 -4.495274 11 52 0 4.459377 0.496286 1.040602 12 52 0 0.018538 3.289977 0.759172 13 1 0 -1.211358 0.775671 -1.596682 14 52 0 0.005670 -1.755451 0.858720 15 1 0 -0.403688 1.276302 -3.117224 16 52 0 5.112303 2.021373 6.052845 17 1 0 -2.815182 -1.978552 -2.967782 18 52 0 5.033640 -2.408661 5.362940 19 48 0 4.645286 -2.004176 2.459219 20 48 0 4.841916 2.417276 3.142504 21 52 0 -3.268850 2.775153 4.834227 22 52 0 0.621610 4.843746 5.750989 23 52 0 0.439023 -5.015397 4.516821 24 52 0 -3.503256 -2.525875 4.130211 25 48 0 1.388498 4.606918 2.914717 26 48 0 -2.441901 2.493798 2.023123 27 48 0 -2.794075 -1.531989 1.443295 28 48 0 1.244948 -4.162459 1.828785 29 48 0 3.445608 4.328157 5.699031 30 48 0 3.280063 -4.501235 4.528794 31 52 0 4.208219 5.239053 2.971427 32 52 0 4.034516 -4.729625 1.628693 33 48 0 -4.278696 0.240495 3.975594 34 52 0 -4.508794 0.708320 1.014058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.738116 0.000000 3 Te 6.446985 8.605849 0.000000 4 C 3.720446 1.911553 9.227539 0.000000 5 Cd 5.999579 8.347470 2.887923 9.452198 0.000000 6 C 5.035664 2.821250 10.111633 1.509332 10.509119 7 Cd 6.016119 8.348973 2.886059 8.500859 4.622878 8 O 5.325556 3.453260 9.548483 2.403988 10.245048 9 Cd 6.182892 7.517076 2.907834 8.077422 4.725546 10 O 6.036371 3.591375 11.327771 2.455500 11.629617 11 Te 2.920405 4.660025 6.932433 6.217210 5.220499 12 Te 2.933656 4.648752 6.919554 4.371664 7.167464 13 H 3.484179 2.499386 8.486329 1.090659 8.957592 14 Te 3.111491 3.271895 5.987000 4.044865 6.359705 15 H 4.099754 2.453837 9.934274 1.092207 10.025540 16 Te 6.724446 9.308484 5.231888 10.424960 2.884388 17 H 6.268313 4.251134 10.298962 3.265807 11.059045 18 Te 6.836018 8.595825 5.187043 10.100649 2.884396 19 Cd 4.633971 5.952317 6.155175 7.649521 4.255237 20 Cd 4.489759 6.963265 6.235956 8.115731 4.238771 21 Te 6.866679 8.594094 5.175602 8.106414 7.323330 22 Te 6.730830 9.298451 5.235324 9.424613 5.736420 23 Te 7.263307 7.972434 5.165385 8.933253 5.797045 24 Te 7.183193 7.849748 5.198421 7.774612 7.440408 25 Cd 4.506993 6.964213 6.244571 7.122206 6.079160 26 Cd 4.670484 5.969704 6.143902 5.258604 7.533423 27 Cd 5.133119 5.202123 6.264497 4.873197 7.766318 28 Cd 5.232709 5.352628 6.219689 6.580117 6.149942 29 Cd 6.572291 9.299808 5.594613 9.946806 4.566412 30 Cd 6.955686 8.011313 5.474182 9.433371 4.553457 31 Te 5.685530 8.122943 7.637812 8.749876 6.347490 32 Te 6.205986 6.406845 7.580433 8.099092 6.378856 33 Cd 6.924215 7.940450 5.476057 7.397003 7.875833 34 Te 6.169012 6.328505 7.587779 5.198426 9.351433 6 7 8 9 10 6 C 0.000000 7 Cd 9.553300 0.000000 8 O 1.394497 9.157418 0.000000 9 Cd 8.582987 4.725923 7.741854 0.000000 10 O 1.237159 10.766547 2.300849 9.761414 0.000000 11 Te 7.426603 7.188798 7.812972 7.216610 8.233371 12 Te 5.765201 5.217295 6.077584 7.206484 6.760357 13 H 2.149580 7.592808 2.516363 7.416396 3.256174 14 Te 4.552895 6.405544 4.037132 4.339828 5.671382 15 H 2.134730 9.001055 3.297423 8.999526 2.637481 16 Te 11.711503 5.731941 11.753130 7.430879 12.749134 17 H 1.964503 10.001321 0.984990 8.315718 2.388725 18 Te 10.981680 7.325386 10.752843 5.800482 11.964906 19 Cd 8.523998 7.548361 8.517157 6.020664 9.389367 20 Cd 9.491226 6.082166 9.803171 7.654211 10.411091 21 Te 8.931272 2.888687 8.405043 5.780451 10.099359 22 Te 10.717699 2.885065 10.661013 7.431082 11.833683 23 Te 9.179672 7.444373 8.324539 2.907388 10.193122 24 Te 7.912201 5.825286 6.777490 2.904089 9.041680 25 Cd 8.550845 4.256382 8.802024 7.665767 9.553809 26 Cd 6.172888 4.232036 5.876701 6.030712 7.306058 27 Cd 4.980379 6.181452 3.911948 4.259795 6.133552 28 Cd 6.822196 7.771951 6.218947 4.193528 7.733599 29 Cd 11.340346 4.566192 11.452220 7.981196 12.394674 30 Cd 9.960876 7.888833 9.463308 4.574403 10.914572 31 Te 10.246215 6.357206 10.710953 9.374423 11.115652 32 Te 8.489196 9.368167 8.250577 6.338988 9.209297 33 Cd 7.794941 4.568742 6.890102 4.550893 8.955236 34 Te 5.379166 6.381230 4.577378 6.355659 6.417999 11 12 13 14 15 11 Te 0.000000 12 Te 5.254042 0.000000 13 H 6.260237 3.658473 0.000000 14 Te 4.993888 5.046426 3.730514 0.000000 15 H 6.445568 4.388577 1.793045 5.016695 0.000000 16 Te 5.279656 7.455117 10.002785 8.204940 10.727136 17 H 8.666671 7.048230 3.469570 4.759106 4.053605 18 Te 5.239379 8.878086 9.878072 6.781974 10.726447 19 Cd 2.880859 7.233604 7.647102 4.914215 8.206729 20 Cd 2.873069 5.450400 7.861099 6.783554 8.246355 21 Te 8.905634 5.260993 7.041860 6.859556 8.583780 22 Te 7.471051 5.262712 8.596352 8.237906 9.613694 23 Te 7.656762 9.125567 8.581093 4.919019 9.928458 24 Te 9.059949 7.588879 6.996450 4.858885 8.751525 25 Cd 5.462590 2.873586 6.464551 6.827816 7.119638 26 Cd 7.251416 2.878408 4.191560 5.040094 5.662135 27 Cd 7.542455 5.624071 4.131797 2.868838 5.865047 28 Cd 5.714691 7.628038 6.492487 2.875852 7.533998 29 Cd 6.116528 6.101216 9.356010 8.501299 10.092436 30 Cd 6.207534 9.249355 9.248787 5.632977 10.267012 31 Te 5.126890 5.123124 8.376229 8.429000 8.604926 32 Te 5.276031 9.011002 8.260177 5.066574 8.848307 33 Cd 9.221363 6.173406 6.383200 5.661669 8.148415 34 Te 8.970716 5.217917 4.206374 5.145355 5.851666 16 17 18 19 20 16 Te 0.000000 17 H 12.657651 0.000000 18 Te 4.484123 11.453817 0.000000 19 Cd 5.416391 9.225595 2.957367 0.000000 20 Cd 2.949565 10.737321 5.315709 4.478257 0.000000 21 Te 8.502761 9.147397 9.802184 9.545481 8.293041 22 Te 5.312554 11.591905 8.497882 8.597660 5.522947 23 Te 8.585746 8.708132 5.349906 5.567210 8.747505 24 Te 9.929846 7.152238 8.626236 8.334454 9.749473 25 Cd 5.513584 9.779731 8.276424 7.383814 4.095426 26 Cd 8.574837 6.711958 9.543175 8.405366 7.369726 27 Cd 9.817593 4.433674 8.798028 7.523241 8.763125 28 Cd 8.428457 6.652906 5.469940 4.076510 7.612947 29 Cd 2.867805 12.413127 6.929612 7.213463 3.483816 30 Cd 6.944368 9.985720 2.854767 3.518846 7.226824 31 Te 4.545984 11.691714 8.055320 7.274459 2.897113 32 Te 8.143139 8.695651 4.508849 2.913912 7.349947 33 Cd 9.781480 7.434818 9.780714 9.326061 9.413713 34 Te 10.939788 5.093393 10.940127 9.656258 9.740975 21 22 23 24 25 21 Te 0.000000 22 Te 4.500579 0.000000 23 Te 8.633756 9.937767 0.000000 24 Te 5.352708 8.599579 4.678542 0.000000 25 Cd 5.360109 2.947651 9.800876 8.734038 0.000000 26 Cd 2.943690 5.366968 8.420585 5.546477 4.464546 27 Cd 5.502300 8.418618 5.659825 2.951316 7.572659 28 Cd 8.805539 9.842966 2.933012 5.524528 8.837524 29 Cd 6.945766 2.871149 9.886313 9.885630 3.473013 30 Cd 9.794252 9.792334 2.887215 7.076322 9.441488 31 Te 8.089956 4.554778 11.033985 11.004714 2.890266 32 Te 10.951543 10.967711 4.620662 8.242094 9.789090 33 Cd 2.860338 6.953773 7.083375 2.877154 7.232441 34 Te 4.516962 8.115498 8.337336 4.602340 7.320493 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.082546 0.000000 28 Cd 7.611595 4.835461 0.000000 29 Cd 7.179132 9.559615 9.587089 0.000000 30 Cd 9.378152 7.431815 3.398016 8.908143 0.000000 31 Te 7.256707 9.859732 9.923459 2.975086 9.907576 32 Te 9.709654 7.542473 2.853664 9.947758 3.005320 33 Cd 3.501905 3.429043 7.382780 8.907531 8.940071 34 Te 2.911733 2.853680 7.582468 9.915881 10.007953 31 32 33 34 31 Te 0.000000 32 Te 10.060201 0.000000 33 Cd 9.900589 9.965918 0.000000 34 Te 10.017242 10.145795 3.007075 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.097047 -0.229805 3.015472 2 16 0 -1.654748 0.611154 4.944533 3 52 0 0.320272 0.128287 -3.417689 4 6 0 -2.856426 -0.855080 5.189811 5 48 0 2.614420 1.378696 -2.187461 6 6 0 -4.220509 -0.359195 5.603884 7 48 0 0.299203 -2.609942 -2.506101 8 8 0 -5.014458 -0.051637 4.499495 9 48 0 -2.099301 1.462097 -2.510981 10 8 0 -4.635958 -0.229794 6.761995 11 52 0 2.521192 1.398695 3.032167 12 52 0 -0.107952 -3.135665 2.668646 13 1 0 -2.923843 -1.432733 4.267147 14 52 0 -2.322866 1.318725 1.820712 15 1 0 -2.436566 -1.465392 5.992402 16 52 0 5.146262 0.242891 -1.400428 17 1 0 -5.890849 0.286290 4.796056 18 52 0 2.927911 4.139824 -1.414392 19 48 0 1.968225 3.665485 1.342422 20 48 0 4.281525 -0.168733 1.389326 21 52 0 -2.005527 -4.302776 -2.097390 22 52 0 2.481616 -4.339618 -1.751849 23 52 0 -2.378021 4.322908 -2.073975 24 52 0 -4.745844 0.292265 -2.263933 25 48 0 2.242063 -3.709828 1.117755 26 48 0 -2.206563 -3.606170 0.755614 27 48 0 -4.448717 -0.196698 0.631391 28 48 0 -2.061058 4.003723 0.824338 29 48 0 4.647046 -2.566326 -1.111657 30 48 0 0.275182 5.191927 -1.338223 31 52 0 4.941709 -2.956082 1.823032 32 52 0 0.011009 5.809874 1.590993 33 48 0 -4.226449 -2.512502 -1.887734 34 52 0 -5.039257 -2.967827 0.971378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112437 0.0110532 0.0082694 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3260.2733696327 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12154 LenP2D= 29954. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.135135658 A.U. after 12 cycles Convg = 0.5534D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12154 LenP2D= 29954. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000225078 0.000200399 -0.000141868 2 16 0.000189171 -0.000127112 0.000409877 3 52 -0.000040279 -0.000017883 -0.000283745 4 6 -0.000650891 0.000080712 -0.000504534 5 48 -0.000139931 0.000004564 0.000182355 6 6 0.000165234 0.000207341 0.000517479 7 48 0.000048709 -0.000091788 0.000076006 8 8 0.000095544 -0.000064186 0.000016219 9 48 0.000112580 0.000132510 -0.000009571 10 8 0.000037614 -0.000054920 -0.000240492 11 52 -0.000058531 -0.000044847 -0.000001276 12 52 -0.000113165 -0.000100435 -0.000048143 13 1 0.000092400 0.000050535 0.000099590 14 52 0.000067924 0.000057349 0.000257206 15 1 -0.000074579 -0.000108923 -0.000009790 16 52 0.000094277 -0.000030098 -0.000048051 17 1 -0.000060637 0.000062988 -0.000113331 18 52 0.000154622 0.000037778 0.000002909 19 48 -0.000037518 -0.000201733 -0.000060661 20 48 -0.000012091 0.000095439 0.000115228 21 52 -0.000051809 0.000093933 0.000145965 22 52 -0.000071782 0.000062081 -0.000037468 23 52 -0.000075757 -0.000037460 -0.000194262 24 52 -0.000047975 -0.000251841 -0.000007324 25 48 0.000097159 0.000004190 0.000110686 26 48 0.000018823 -0.000146726 -0.000141369 27 48 -0.000068583 0.000049575 0.000032293 28 48 0.000027114 -0.000187745 0.000207362 29 48 0.000011320 0.000012455 -0.000001954 30 48 0.000027664 -0.000029577 0.000022230 31 52 0.000009585 -0.000000566 -0.000109246 32 52 0.000039599 0.000130236 -0.000073381 33 48 0.000015010 0.000130039 -0.000096805 34 52 -0.000025899 0.000083719 -0.000072134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650891 RMS 0.000148969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000475004 RMS 0.000069978 Search for a local minimum. Step number 55 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 54 55 DE= -1.87D-05 DEPred=-9.77D-06 R= 1.91D+00 SS= 1.41D+00 RLast= 8.07D-02 DXNew= 2.5227D+00 2.4209D-01 Trust test= 1.91D+00 RLast= 8.07D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 -1 1 0 0 1 0 0 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00089 0.00202 0.00243 0.00446 0.00603 Eigenvalues --- 0.00725 0.01008 0.01079 0.01226 0.01411 Eigenvalues --- 0.01462 0.01706 0.01757 0.01775 0.01990 Eigenvalues --- 0.02042 0.02292 0.02572 0.02695 0.02924 Eigenvalues --- 0.03710 0.03944 0.04106 0.04341 0.04548 Eigenvalues --- 0.04880 0.05109 0.05614 0.05723 0.05934 Eigenvalues --- 0.06102 0.06223 0.06325 0.06460 0.06487 Eigenvalues --- 0.06588 0.06658 0.06830 0.06866 0.06967 Eigenvalues --- 0.07071 0.07141 0.07175 0.07260 0.07368 Eigenvalues --- 0.07444 0.07576 0.07593 0.07629 0.07675 Eigenvalues --- 0.07724 0.07822 0.07895 0.08002 0.08131 Eigenvalues --- 0.08351 0.08366 0.08397 0.08662 0.08772 Eigenvalues --- 0.08902 0.08983 0.09303 0.09639 0.10041 Eigenvalues --- 0.10212 0.10564 0.10812 0.11029 0.11642 Eigenvalues --- 0.11971 0.12404 0.12513 0.13288 0.13495 Eigenvalues --- 0.14302 0.14617 0.14969 0.15133 0.15817 Eigenvalues --- 0.16650 0.16868 0.17700 0.18512 0.19667 Eigenvalues --- 0.21006 0.23047 0.24556 0.28431 0.30778 Eigenvalues --- 0.33773 0.37642 0.38407 0.44634 0.55721 Eigenvalues --- 0.86178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-4.46173221D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.48304 -1.09039 -0.97271 0.58812 -0.00805 Iteration 1 RMS(Cart)= 0.02086124 RMS(Int)= 0.00024691 Iteration 2 RMS(Cart)= 0.00037109 RMS(Int)= 0.00017591 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017591 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.17429 -0.00012 -0.00360 -0.00101 -0.00462 5.16967 R2 12.18304 -0.00014 0.01040 0.00220 0.01256 12.19559 R3 5.51877 -0.00003 0.00391 0.00025 0.00419 5.52296 R4 5.54381 -0.00011 -0.00516 -0.00200 -0.00721 5.53659 R5 5.87987 0.00004 -0.00152 0.00117 0.00001 5.87987 R6 3.61231 0.00048 -0.00237 0.00035 -0.00202 3.61029 R7 5.45738 -0.00003 0.00089 0.00023 0.00105 5.45843 R8 5.45386 -0.00003 -0.00199 -0.00063 -0.00265 5.45121 R9 5.49501 -0.00005 0.00254 0.00074 0.00318 5.49819 R10 2.85222 -0.00032 -0.00010 -0.00012 -0.00023 2.85200 R11 2.06105 0.00005 0.00002 -0.00011 -0.00009 2.06096 R12 2.06397 -0.00010 0.00001 -0.00002 0.00000 2.06397 R13 5.45070 0.00007 0.00054 0.00074 0.00126 5.45196 R14 5.45072 0.00010 -0.00017 0.00076 0.00055 5.45126 R15 2.63522 -0.00008 0.00109 0.00035 0.00144 2.63666 R16 2.33789 0.00024 -0.00047 0.00012 -0.00035 2.33754 R17 5.45883 0.00005 0.00186 0.00061 0.00245 5.46127 R18 5.45198 0.00006 0.00137 0.00080 0.00215 5.45413 R19 1.86136 0.00005 -0.00009 0.00003 -0.00005 1.86131 R20 5.49417 0.00006 -0.00047 0.00101 0.00033 5.49450 R21 5.48793 0.00007 0.00003 0.00123 0.00107 5.48900 R22 5.44404 0.00004 0.00099 0.00052 0.00138 5.44541 R23 5.42931 0.00005 0.00008 0.00008 0.00014 5.42945 R24 5.43029 0.00008 0.00117 0.00047 0.00169 5.43198 R25 5.43940 -0.00005 0.00205 0.00007 0.00197 5.44138 R26 5.42132 0.00006 0.00176 0.00041 0.00257 5.42389 R27 5.43457 0.00010 -0.00090 0.00019 -0.00039 5.43418 R28 5.57387 0.00000 0.00019 -0.00040 -0.00023 5.57364 R29 5.41937 0.00005 -0.00153 0.00008 -0.00143 5.41793 R30 5.58861 0.00004 -0.00012 0.00062 0.00049 5.58910 R31 5.39473 0.00008 -0.00079 -0.00001 -0.00089 5.39384 R32 5.50650 -0.00012 0.00382 -0.00001 0.00378 5.51027 R33 5.47475 -0.00001 0.00356 0.00074 0.00430 5.47905 R34 5.56277 0.00009 -0.00444 0.00043 -0.00403 5.55873 R35 5.40525 0.00004 -0.00131 0.00021 -0.00119 5.40407 R36 5.57025 0.00001 0.00139 -0.00015 0.00125 5.57150 R37 5.42569 0.00005 -0.00207 -0.00005 -0.00211 5.42358 R38 5.54259 -0.00018 0.00663 -0.00058 0.00609 5.54868 R39 5.45605 0.00010 -0.00396 -0.00024 -0.00429 5.45176 R40 5.57718 -0.00005 0.00202 -0.00045 0.00173 5.57891 R41 5.43703 0.00016 -0.00283 0.00122 -0.00172 5.43532 R42 5.46181 0.00000 -0.00197 -0.00061 -0.00260 5.45921 R43 5.50238 -0.00005 0.00207 -0.00023 0.00180 5.50418 R44 5.39267 0.00004 -0.00210 -0.00003 -0.00197 5.39071 R45 5.39264 0.00000 -0.00406 -0.00068 -0.00464 5.38801 A1 2.35761 -0.00014 -0.01523 -0.00745 -0.02274 2.33486 A2 1.93454 0.00006 -0.00917 -0.00037 -0.00997 1.92457 A3 1.92070 -0.00005 0.01082 0.00177 0.01281 1.93351 A4 1.18110 -0.00009 0.00063 -0.00021 0.00024 1.18134 A5 1.51676 0.00000 0.00037 0.00017 0.00042 1.51718 A6 1.51023 0.00003 0.00349 0.00115 0.00465 1.51487 A7 1.17681 -0.00005 -0.01621 -0.00727 -0.02322 1.15359 A8 2.22815 0.00008 0.00700 0.00296 0.00979 2.23794 A9 1.95007 -0.00006 -0.00814 -0.00370 -0.01174 1.93833 A10 1.97493 -0.00002 -0.00382 -0.00173 -0.00545 1.96948 A11 1.83072 0.00038 -0.00010 0.00119 0.00109 1.83181 A12 1.18799 0.00002 -0.00088 0.00000 -0.00082 1.18717 A13 1.19380 -0.00001 -0.00248 -0.00123 -0.00370 1.19010 A14 1.25089 0.00001 0.00423 0.00056 0.00464 1.25553 A15 1.85672 -0.00001 -0.00119 -0.00063 -0.00180 1.85493 A16 1.90664 0.00001 0.00279 0.00037 0.00312 1.90976 A17 1.90777 0.00001 -0.00060 -0.00043 -0.00109 1.90669 A18 1.92980 -0.00007 0.00067 -0.00020 0.00047 1.93027 A19 1.91406 -0.00008 0.00178 -0.00053 0.00126 1.91532 A20 1.85589 0.00007 0.00080 0.00025 0.00105 1.85694 A21 1.92861 0.00018 -0.00065 0.00017 -0.00048 1.92814 A22 1.90648 -0.00011 -0.00158 0.00007 -0.00151 1.90497 A23 1.92779 0.00000 -0.00099 0.00023 -0.00076 1.92702 A24 2.26925 0.00003 -0.00074 0.00028 -0.00050 2.26876 A25 2.23317 0.00002 -0.00054 0.00018 -0.00038 2.23278 A26 1.78075 -0.00005 0.00129 -0.00047 0.00089 1.78164 A27 1.94953 0.00023 0.00069 0.00073 0.00143 1.95096 A28 2.20765 -0.00012 0.00050 -0.00025 0.00024 2.20789 A29 2.12598 -0.00011 -0.00119 -0.00048 -0.00167 2.12431 A30 2.22247 0.00000 0.00121 0.00017 0.00131 2.22378 A31 2.27296 0.00003 0.00160 0.00083 0.00247 2.27543 A32 1.78770 -0.00004 -0.00283 -0.00099 -0.00378 1.78392 A33 1.92175 -0.00017 -0.00158 -0.00062 -0.00220 1.91955 A34 2.18705 0.00001 -0.00395 -0.00119 -0.00507 2.18198 A35 2.21436 0.00002 0.00108 0.00002 0.00123 2.21559 A36 1.87153 -0.00003 0.00326 0.00074 0.00379 1.87532 A37 1.85052 0.00004 0.00107 0.00069 0.00170 1.85222 A38 1.77328 -0.00002 -0.00361 -0.00139 -0.00484 1.76844 A39 1.78389 0.00004 -0.00506 -0.00078 -0.00583 1.77806 A40 1.77682 -0.00005 -0.00530 -0.00197 -0.00719 1.76964 A41 1.86652 0.00001 -0.00282 -0.00110 -0.00406 1.86246 A42 1.77715 0.00005 -0.00167 0.00031 -0.00142 1.77572 A43 2.06304 -0.00002 0.01099 0.00394 0.01411 2.07716 A44 2.12573 0.00005 0.01040 0.00457 0.01419 2.13992 A45 2.00095 0.00003 -0.00060 0.00052 -0.00152 1.99943 A46 1.62651 0.00002 -0.00272 -0.00027 -0.00306 1.62346 A47 1.83424 -0.00002 0.00010 -0.00031 -0.00020 1.83404 A48 1.28390 -0.00003 0.00161 -0.00030 0.00126 1.28516 A49 1.63187 0.00001 -0.00206 0.00001 -0.00210 1.62977 A50 1.83273 -0.00004 -0.00234 -0.00098 -0.00330 1.82943 A51 1.30020 -0.00003 0.00242 -0.00005 0.00226 1.30246 A52 2.22772 -0.00004 0.00284 -0.00020 0.00262 2.23034 A53 2.28888 -0.00003 0.00124 0.00089 0.00200 2.29088 A54 1.75122 0.00007 -0.00321 -0.00035 -0.00345 1.74777 A55 2.27093 -0.00004 0.00609 0.00132 0.00745 2.27838 A56 2.18819 -0.00006 -0.00429 -0.00124 -0.00559 2.18259 A57 1.78140 0.00011 -0.00173 -0.00005 -0.00174 1.77966 A58 1.62376 0.00002 0.00104 -0.00017 0.00087 1.62462 A59 1.83700 -0.00001 -0.00034 -0.00053 -0.00081 1.83619 A60 1.29514 -0.00005 0.00168 -0.00029 0.00127 1.29641 A61 1.63578 0.00001 0.00209 0.00057 0.00262 1.63840 A62 1.83229 -0.00002 -0.00092 -0.00070 -0.00167 1.83063 A63 1.27893 0.00000 0.00030 -0.00048 -0.00015 1.27879 A64 1.60189 -0.00001 -0.00162 -0.00135 -0.00312 1.59877 A65 1.81973 -0.00003 0.00089 -0.00052 0.00035 1.82008 A66 1.24679 -0.00002 -0.00081 -0.00071 -0.00133 1.24545 A67 1.62928 -0.00002 0.00069 -0.00147 -0.00088 1.62840 A68 1.81244 -0.00004 -0.00056 -0.00128 -0.00190 1.81053 A69 1.25775 -0.00006 -0.00024 -0.00093 -0.00092 1.25683 A70 2.25825 -0.00004 -0.00020 -0.00056 -0.00071 2.25753 A71 2.18960 -0.00002 -0.00030 0.00000 -0.00031 2.18929 A72 1.78991 0.00007 0.00080 0.00055 0.00131 1.79122 A73 2.25626 -0.00006 0.00175 -0.00021 0.00154 2.25780 A74 2.24492 0.00001 -0.00043 0.00045 -0.00008 2.24484 A75 1.76210 0.00005 -0.00034 0.00025 -0.00004 1.76206 A76 1.97554 -0.00005 -0.00920 -0.00427 -0.01323 1.96232 A77 2.23561 0.00001 -0.00751 -0.00257 -0.01035 2.22526 A78 1.83064 0.00008 0.00073 0.00112 0.00137 1.83201 A79 2.01987 -0.00003 -0.00881 -0.00469 -0.01309 2.00677 A80 2.16995 -0.00006 0.00066 -0.00031 0.00020 2.17015 A81 1.84946 0.00011 -0.00086 0.00070 -0.00045 1.84901 A82 2.36577 0.00001 0.00034 0.00030 0.00065 2.36642 A83 2.39821 0.00003 0.00330 0.00126 0.00455 2.40276 A84 1.57233 -0.00001 0.00236 0.00081 0.00314 1.57547 A85 1.56981 0.00000 -0.00118 -0.00048 -0.00171 1.56810 A86 2.40496 0.00001 0.00088 0.00074 0.00161 2.40657 A87 1.57353 -0.00006 0.00361 0.00078 0.00445 1.57798 D1 1.58607 -0.00003 0.00961 -0.00255 0.00672 1.59279 D2 -2.82172 -0.00006 -0.01179 -0.00803 -0.01954 -2.84126 D3 -0.26300 0.00008 0.00171 -0.00143 0.00031 -0.26269 D4 1.61526 0.00005 -0.00579 -0.00396 -0.00971 1.60555 D5 2.11591 0.00006 -0.01614 -0.00191 -0.01788 2.09803 D6 -2.08845 0.00005 -0.01537 -0.00187 -0.01708 -2.10554 D7 0.01264 0.00006 -0.01735 -0.00201 -0.01919 -0.00656 D8 0.07797 0.00004 0.00413 0.00176 0.00580 0.08376 D9 2.15679 0.00002 0.00490 0.00180 0.00660 2.16338 D10 -2.02531 0.00004 0.00292 0.00166 0.00449 -2.02083 D11 -2.15689 -0.00004 -0.00248 -0.00107 -0.00349 -2.16039 D12 -0.07807 -0.00005 -0.00171 -0.00103 -0.00270 -0.08077 D13 2.02301 -0.00003 -0.00369 -0.00117 -0.00481 2.01821 D14 2.08667 -0.00002 -0.00099 -0.00059 -0.00155 2.08512 D15 -2.11770 -0.00003 -0.00022 -0.00055 -0.00075 -2.11845 D16 -0.01661 -0.00002 -0.00220 -0.00069 -0.00286 -0.01947 D17 -1.51571 0.00014 0.01451 0.00692 0.02139 -1.49432 D18 2.90914 0.00009 0.02097 0.00806 0.02893 2.93807 D19 0.88548 0.00000 -0.00559 -0.00147 -0.00696 0.87852 D20 -0.97286 -0.00005 0.00087 -0.00033 0.00059 -0.97228 D21 2.33767 0.00003 -0.00190 -0.00030 -0.00211 2.33556 D22 0.47933 -0.00002 0.00457 0.00084 0.00543 0.48476 D23 -0.23483 0.00004 0.01013 0.00555 0.01549 -0.21934 D24 -2.09317 -0.00001 0.01659 0.00669 0.02303 -2.07014 D25 -2.90856 -0.00011 -0.01248 -0.00670 -0.01921 -2.92777 D26 1.51744 -0.00016 -0.00776 -0.00595 -0.01374 1.50370 D27 0.98106 0.00005 -0.00054 0.00046 -0.00013 0.98092 D28 -0.87612 0.00000 0.00418 0.00121 0.00534 -0.87079 D29 -0.47432 0.00003 -0.00267 -0.00021 -0.00290 -0.47722 D30 -2.33150 -0.00001 0.00205 0.00054 0.00257 -2.32893 D31 2.09156 0.00001 -0.01591 -0.00663 -0.02231 2.06926 D32 0.23438 -0.00004 -0.01119 -0.00588 -0.01684 0.21754 D33 -1.76806 0.00014 0.01413 0.01010 0.02439 -1.74367 D34 1.84879 0.00000 -0.03338 -0.01158 -0.04556 1.80323 D35 1.35121 0.00008 0.02524 0.01094 0.03664 1.38785 D36 -1.31513 -0.00006 -0.02226 -0.01074 -0.03331 -1.34844 D37 2.69130 0.00008 0.02163 0.00939 0.03170 2.72300 D38 0.02496 -0.00006 -0.02587 -0.01230 -0.03825 -0.01329 D39 0.03216 0.00006 0.02786 0.01259 0.04072 0.07288 D40 -2.63418 -0.00008 -0.01964 -0.00909 -0.02923 -2.66341 D41 -2.61474 -0.00009 0.00035 0.00070 0.00105 -2.61369 D42 -0.48372 0.00004 0.00117 0.00043 0.00160 -0.48212 D43 1.60084 0.00004 0.00140 0.00057 0.00198 1.60282 D44 1.53762 -0.00005 -0.00008 -0.00112 -0.00115 1.53647 D45 -1.59705 0.00000 -0.00330 -0.00040 -0.00361 -1.60066 D46 0.52782 -0.00005 0.00272 -0.00001 0.00272 0.53054 D47 -2.60685 0.00000 -0.00050 0.00071 0.00026 -2.60659 D48 2.58523 -0.00003 0.00280 -0.00067 0.00206 2.58729 D49 -0.54944 0.00002 -0.00042 0.00005 -0.00040 -0.54983 D50 1.60045 0.00001 -0.00021 0.00100 0.00067 1.60113 D51 -1.52822 0.00002 0.00188 0.00014 0.00195 -1.52627 D52 2.60658 0.00003 -0.00200 0.00067 -0.00138 2.60521 D53 -0.52209 0.00004 0.00009 -0.00018 -0.00010 -0.52219 D54 0.54991 0.00001 -0.00432 0.00080 -0.00350 0.54641 D55 -2.57876 0.00002 -0.00223 -0.00005 -0.00223 -2.58099 D56 1.67829 0.00003 -0.00060 0.00193 0.00137 1.67966 D57 -1.63654 -0.00001 0.00288 -0.00164 0.00133 -1.63521 D58 0.66895 0.00001 -0.00045 0.00181 0.00138 0.67033 D59 -2.64589 -0.00004 0.00303 -0.00176 0.00134 -2.64454 D60 2.69404 0.00001 -0.00065 0.00103 0.00037 2.69441 D61 -0.62079 -0.00003 0.00283 -0.00254 0.00033 -0.62046 D62 1.52159 0.00000 0.00820 0.00077 0.00898 1.53057 D63 -1.62670 0.00001 0.00784 0.00102 0.00886 -1.61784 D64 -0.60086 0.00003 0.00594 0.00145 0.00739 -0.59347 D65 2.53403 0.00003 0.00558 0.00170 0.00728 2.54131 D66 -2.72507 -0.00001 0.00862 0.00101 0.00963 -2.71544 D67 0.40982 -0.00001 0.00826 0.00125 0.00951 0.41934 D68 -1.66744 0.00006 -0.00491 -0.00029 -0.00516 -1.67260 D69 -0.37887 0.00003 -0.00397 -0.00067 -0.00466 -0.38353 D70 1.46857 0.00002 -0.00233 -0.00087 -0.00319 1.46539 D71 2.75714 -0.00001 -0.00138 -0.00125 -0.00268 2.75446 D72 1.61189 -0.00006 0.00062 -0.00127 -0.00070 1.61119 D73 0.30501 -0.00003 -0.00137 -0.00123 -0.00252 0.30249 D74 -1.52428 -0.00003 -0.00189 -0.00070 -0.00262 -1.52690 D75 -2.83116 0.00000 -0.00388 -0.00067 -0.00444 -2.83561 D76 -3.12154 -0.00008 -0.00296 -0.00063 -0.00359 -3.12513 D77 0.02639 -0.00008 -0.00263 -0.00086 -0.00349 0.02290 D78 -1.63381 0.00003 0.00045 -0.00020 0.00029 -1.63352 D79 -0.33439 -0.00001 0.00248 -0.00053 0.00185 -0.33254 D80 1.49768 0.00002 -0.00117 0.00048 -0.00067 1.49701 D81 2.79710 -0.00002 0.00086 0.00015 0.00089 2.79799 D82 1.65415 -0.00002 -0.00048 0.00045 -0.00002 1.65413 D83 0.36827 -0.00002 -0.00134 0.00079 -0.00056 0.36771 D84 -1.47692 -0.00001 0.00121 -0.00024 0.00100 -1.47592 D85 -2.76280 -0.00001 0.00034 0.00009 0.00046 -2.76234 D86 -1.75615 0.00002 0.00262 -0.00118 0.00129 -1.75486 D87 -0.51187 0.00000 0.00133 -0.00223 -0.00092 -0.51279 D88 1.53033 0.00005 -0.00025 0.00182 0.00136 1.53168 D89 2.77460 0.00003 -0.00155 0.00077 -0.00085 2.77376 D90 1.71032 -0.00004 -0.00030 0.00188 0.00175 1.71207 D91 0.44766 0.00003 -0.00023 0.00318 0.00287 0.45054 D92 -1.57909 -0.00007 0.00209 -0.00131 0.00100 -1.57808 D93 -2.84174 0.00000 0.00216 -0.00002 0.00213 -2.83962 D94 -1.81615 0.00001 0.00001 -0.00022 -0.00040 -1.81656 D95 1.09996 0.00002 0.00590 0.00224 0.00794 1.10790 D96 0.03451 0.00001 -0.00541 -0.00179 -0.00723 0.02728 D97 2.95063 0.00003 0.00047 0.00066 0.00111 2.95174 D98 1.82198 0.00003 -0.00014 0.00047 0.00037 1.82235 D99 -0.95262 0.00001 -0.00001 0.00038 0.00038 -0.95223 D100 -0.08808 -0.00002 0.00133 0.00038 0.00169 -0.08638 D101 -2.86267 -0.00005 0.00145 0.00029 0.00171 -2.86096 D102 -1.82635 -0.00002 -0.00147 -0.00064 -0.00205 -1.82840 D103 0.93871 0.00001 -0.00008 -0.00057 -0.00062 0.93809 D104 0.09981 -0.00002 -0.00659 -0.00231 -0.00893 0.09088 D105 2.86486 0.00002 -0.00520 -0.00224 -0.00750 2.85737 D106 1.78820 -0.00001 0.00003 0.00074 0.00091 1.78911 D107 -1.09871 -0.00007 -0.00603 -0.00240 -0.00824 -1.10695 D108 -0.06875 0.00002 0.00732 0.00310 0.01050 -0.05825 D109 -2.95566 -0.00004 0.00127 -0.00004 0.00135 -2.95431 D110 -2.01942 -0.00012 -0.01482 -0.00786 -0.02310 -2.04252 D111 0.31418 -0.00003 -0.03764 -0.01562 -0.05316 0.26101 D112 0.68003 0.00001 0.03223 0.01331 0.04521 0.72524 D113 3.01363 0.00011 0.00941 0.00555 0.01515 3.02878 D114 1.95771 0.00008 0.01893 0.00872 0.02806 1.98577 D115 -0.38686 0.00002 0.03225 0.01456 0.04694 -0.33992 D116 -0.72421 -0.00004 -0.03000 -0.01306 -0.04277 -0.76698 D117 -3.06878 -0.00011 -0.01668 -0.00723 -0.02389 -3.09267 D118 -0.59465 -0.00001 0.00214 0.00031 0.00250 -0.59215 D119 2.24311 -0.00001 0.00120 0.00011 0.00136 2.24447 D120 -2.42378 0.00002 0.00128 0.00055 0.00185 -2.42194 D121 0.41397 0.00002 0.00034 0.00035 0.00071 0.41468 D122 0.17730 -0.00001 0.00226 0.00152 0.00380 0.18110 D123 1.72865 0.00001 -0.00026 0.00124 0.00092 1.72957 D124 0.68435 0.00002 0.00475 0.00207 0.00683 0.69118 D125 -2.28526 0.00002 0.00000 0.00006 0.00012 -2.28514 D126 2.51017 -0.00002 0.00286 0.00105 0.00395 2.51412 D127 -0.45944 -0.00002 -0.00189 -0.00096 -0.00276 -0.46220 D128 -0.14391 0.00003 0.00125 0.00005 0.00124 -0.14267 D129 -1.70592 0.00002 0.00214 -0.00022 0.00196 -1.70396 D130 -1.30142 -0.00007 -0.00313 -0.00182 -0.00479 -1.30621 D131 1.65923 -0.00006 0.00208 0.00012 0.00233 1.66155 D132 1.20538 0.00005 0.00179 0.00053 0.00228 1.20766 D133 -1.65179 0.00005 0.00027 0.00013 0.00034 -1.65145 D134 -0.64665 -0.00004 -0.00632 -0.00292 -0.00929 -0.65594 D135 2.29309 0.00001 -0.00162 -0.00039 -0.00210 2.29098 D136 -2.47921 -0.00002 -0.00565 -0.00242 -0.00817 -2.48739 D137 0.46053 0.00003 -0.00095 0.00011 -0.00099 0.45954 D138 0.15248 0.00004 0.00065 0.00210 0.00282 0.15530 D139 1.70317 0.00005 0.00233 0.00198 0.00434 1.70751 D140 0.59539 0.00003 0.00497 0.00153 0.00651 0.60191 D141 -2.23431 0.00001 0.00397 0.00152 0.00551 -2.22880 D142 2.41986 0.00000 0.00340 0.00064 0.00401 2.42387 D143 -0.40983 -0.00002 0.00239 0.00062 0.00300 -0.40684 D144 -0.17237 0.00001 0.00032 -0.00147 -0.00115 -0.17352 D145 -1.73295 -0.00001 -0.00230 -0.00217 -0.00444 -1.73739 D146 -0.25468 0.00000 0.01325 0.00560 0.01870 -0.23598 D147 2.22531 -0.00001 0.00364 0.00085 0.00460 2.22991 D148 -2.07772 0.00003 0.01172 0.00566 0.01720 -2.06052 D149 0.40227 0.00002 0.00212 0.00090 0.00310 0.40537 D150 0.24006 -0.00001 -0.00035 0.00171 0.00137 0.24143 D151 1.75930 -0.00002 -0.00265 0.00022 -0.00252 1.75677 D152 0.30299 0.00003 -0.01792 -0.00641 -0.02413 0.27886 D153 -2.20914 -0.00003 0.00237 0.00068 0.00304 -2.20609 D154 2.10895 -0.00001 -0.01872 -0.00727 -0.02584 2.08311 D155 -0.40318 -0.00006 0.00157 -0.00019 0.00134 -0.40184 D156 -0.20244 -0.00004 -0.00168 -0.00324 -0.00489 -0.20732 D157 -1.75673 -0.00001 -0.00255 -0.00184 -0.00433 -1.76106 D158 -1.19536 -0.00009 -0.00355 -0.00100 -0.00457 -1.19993 D159 1.65080 -0.00008 -0.00260 -0.00112 -0.00373 1.64707 D160 1.26911 0.00008 0.00738 0.00352 0.01063 1.27974 D161 -1.67250 0.00004 0.00236 0.00112 0.00325 -1.66924 D162 -0.74963 -0.00001 0.02187 0.00868 0.03014 -0.71949 D163 1.63382 0.00003 -0.00264 -0.00036 -0.00295 1.63087 D164 0.76484 0.00004 -0.01890 -0.00819 -0.02674 0.73810 D165 -1.64226 0.00003 -0.00356 -0.00082 -0.00441 -1.64667 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.124448 0.001800 NO RMS Displacement 0.021086 0.001200 NO Predicted change in Energy=-2.381952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.635744 0.906654 0.412149 2 16 0 0.991570 -0.364881 -1.922834 3 52 0 0.463240 -0.325193 6.637672 4 6 0 -0.667453 0.411626 -2.465627 5 48 0 3.293551 -0.230153 6.068810 6 6 0 -1.495653 -0.588889 -3.234247 7 48 0 -0.610171 2.227421 5.829464 8 8 0 -2.288938 -1.363734 -2.387452 9 48 0 -0.771838 -2.429928 5.053389 10 8 0 -1.513711 -0.740931 -4.461710 11 52 0 4.465482 0.516427 1.030237 12 52 0 0.021932 3.327533 0.756982 13 1 0 -1.212570 0.765462 -1.589796 14 52 0 0.014976 -1.704713 0.897193 15 1 0 -0.416358 1.248053 -3.121565 16 52 0 5.109107 2.011999 6.062088 17 1 0 -2.805738 -2.016233 -2.914057 18 52 0 5.030225 -2.415420 5.340815 19 48 0 4.638312 -1.990700 2.440201 20 48 0 4.846573 2.415622 3.152213 21 52 0 -3.264921 2.778584 4.829208 22 52 0 0.621066 4.836989 5.763397 23 52 0 0.430892 -5.015755 4.486932 24 52 0 -3.515868 -2.519200 4.105045 25 48 0 1.394383 4.620585 2.926550 26 48 0 -2.434010 2.512473 2.020023 27 48 0 -2.800812 -1.518363 1.421261 28 48 0 1.240381 -4.143544 1.802634 29 48 0 3.443626 4.319528 5.713609 30 48 0 3.269176 -4.499205 4.502026 31 52 0 4.215146 5.240861 2.991705 32 52 0 4.026371 -4.715213 1.600502 33 48 0 -4.277978 0.250325 3.957680 34 52 0 -4.500734 0.732913 0.997506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.735673 0.000000 3 Te 6.453631 8.576886 0.000000 4 C 3.719054 1.910483 9.202794 0.000000 5 Cd 6.003205 8.317671 2.888476 9.430698 0.000000 6 C 5.033736 2.820684 10.067849 1.509213 10.469577 7 Cd 6.011311 8.329690 2.884657 8.491698 4.619090 8 O 5.328748 3.460537 9.492414 2.405667 10.195959 9 Cd 6.202446 7.486102 2.909516 8.038714 4.732598 10 O 6.032255 3.586605 11.281731 2.455379 11.587171 11 Te 2.922624 4.643856 6.940432 6.211206 5.226665 12 Te 2.929839 4.664283 6.936835 4.400338 7.181653 13 H 3.484338 2.499365 8.466941 1.090611 8.941511 14 Te 3.111493 3.271306 5.920904 4.031521 6.298333 15 H 4.100586 2.453726 9.924288 1.092205 10.020554 16 Te 6.723679 9.293151 5.232385 10.423616 2.885054 17 H 6.271657 4.257821 10.236277 3.266168 11.003787 18 Te 6.844737 8.560143 5.187316 10.069571 2.884685 19 Cd 4.639296 5.914228 6.150115 7.615081 4.251437 20 Cd 4.482673 6.953297 6.234910 8.122844 4.233030 21 Te 6.857919 8.578413 5.177177 8.097157 7.321384 22 Te 6.716618 9.288426 5.238071 9.431911 5.736844 23 Te 7.289064 7.939150 5.160242 8.888246 5.796476 24 Te 7.205072 7.829011 5.202034 7.738019 7.447435 25 Cd 4.491520 6.966610 6.253013 7.144373 6.083609 26 Cd 4.661202 5.963211 6.145656 5.258834 7.531243 27 Cd 5.155778 5.186102 6.268064 4.835698 7.771773 28 Cd 5.253024 5.312186 6.209778 6.527439 6.142508 29 Cd 6.559087 9.288247 5.595536 9.953520 4.565992 30 Cd 6.972697 7.972387 5.464123 9.389435 4.547550 31 Te 5.665050 8.122099 7.638772 8.771760 6.344282 32 Te 6.223557 6.367833 7.572401 8.052941 6.373270 33 Cd 6.926302 7.920042 5.476561 7.370263 7.875009 34 Te 6.166781 6.316561 7.587628 5.175960 9.348610 6 7 8 9 10 6 C 0.000000 7 Cd 9.532395 0.000000 8 O 1.395259 9.123178 0.000000 9 Cd 8.520460 4.724333 7.668408 0.000000 10 O 1.236975 10.748757 2.300306 9.692275 0.000000 11 Te 7.412333 7.191824 7.799860 7.231617 8.215424 12 Te 5.794078 5.228755 6.102097 7.227554 6.793037 13 H 2.149098 7.585884 2.515611 7.384894 3.256961 14 Te 4.538266 6.338752 4.026560 4.291733 5.655405 15 H 2.133525 9.006534 3.296500 8.971275 2.637466 16 Te 11.696552 5.728059 11.726951 7.438663 12.735410 17 H 1.963710 9.963849 0.984962 8.233352 2.385573 18 Te 10.929546 7.321804 10.695902 5.809197 11.904475 19 Cd 8.472895 7.538317 8.466766 6.024235 9.329828 20 Cd 9.488824 6.081048 9.792188 7.659005 10.410997 21 Te 8.915688 2.889982 8.378039 5.778782 10.088354 22 Te 10.718127 2.886201 10.646757 7.433194 11.841591 23 Te 9.106334 7.439744 8.245720 2.907565 10.106127 24 Te 7.853189 5.826414 6.707681 2.904655 8.975531 25 Cd 8.570084 4.262908 8.810082 7.676307 9.580670 26 Cd 6.173031 4.233142 5.871275 6.032533 7.310571 27 Cd 4.923527 6.185634 3.846066 4.259112 6.072098 28 Cd 6.744747 7.760741 6.143310 4.189620 7.642304 29 Cd 11.338129 4.563289 11.436300 7.985060 12.398409 30 Cd 9.891616 7.877748 9.390885 4.573369 10.832783 31 Te 10.264585 6.357467 10.717236 9.378783 11.142488 32 Te 8.419862 9.358515 8.186532 6.337804 9.123477 33 Cd 7.756896 4.567854 6.842673 4.547235 8.916832 34 Te 5.355876 6.381055 4.554768 6.352827 6.395120 11 12 13 14 15 11 Te 0.000000 12 Te 5.265180 0.000000 13 H 6.258345 3.687218 0.000000 14 Te 4.975758 5.034204 3.713994 0.000000 15 H 6.450202 4.422608 1.792530 5.005526 0.000000 16 Te 5.288715 7.466869 10.003439 8.151089 10.744946 17 H 8.651155 7.073054 3.468383 4.751748 4.050649 18 Te 5.243638 8.892471 9.855144 6.738219 10.709723 19 Cd 2.881588 7.240704 7.620376 4.882407 8.183669 20 Cd 2.873143 5.463137 7.869110 6.738441 8.271755 21 Te 8.905542 5.261918 7.033379 6.805764 8.583218 22 Te 7.473258 5.263232 8.602848 8.175643 9.638426 23 Te 7.670182 9.148237 8.546933 4.901246 9.891529 24 Te 9.075870 7.609852 6.966017 4.839480 8.719119 25 Cd 5.465507 2.874479 6.485026 6.784574 7.157684 26 Cd 7.250301 2.879452 4.192225 5.004292 5.666181 27 Cd 7.555945 5.647288 4.099370 2.870198 5.828889 28 Cd 5.719546 7.641662 6.451658 2.875645 7.487445 29 Cd 6.118965 6.104113 9.362226 8.440674 10.118979 30 Cd 6.216190 9.264328 9.214828 5.603018 10.233927 31 Te 5.121553 5.122290 8.395205 8.382685 8.646700 32 Te 5.280916 9.024013 8.225709 5.064488 8.808875 33 Cd 9.224360 6.180850 6.358976 5.623007 8.125471 34 Te 8.968889 5.219619 4.184162 5.132614 5.823594 16 17 18 19 20 16 Te 0.000000 17 H 12.627059 0.000000 18 Te 4.486479 11.388792 0.000000 19 Cd 5.418608 9.169658 2.957625 0.000000 20 Cd 2.949442 10.723751 5.306851 4.468333 0.000000 21 Te 8.498941 9.119171 9.800453 9.534911 8.290982 22 Te 5.311525 11.576176 8.498040 8.590648 5.525957 23 Te 8.588139 8.616702 5.352077 5.571576 8.746718 24 Te 9.937403 7.072839 8.635601 8.339165 9.756575 25 Cd 5.516838 9.787802 8.279697 7.380291 4.102487 26 Cd 8.572478 6.707646 9.540786 8.394811 7.368725 27 Cd 9.826879 4.363815 8.802997 7.523424 8.772396 28 Cd 8.426191 6.568387 5.465168 4.072735 7.605829 29 Cd 2.867046 12.394880 6.929342 7.208429 3.486240 30 Cd 6.943696 9.902930 2.854299 3.523954 7.219764 31 Te 4.544444 11.697704 8.049926 7.264895 2.899386 32 Te 8.144534 8.622265 4.504077 2.915911 7.343660 33 Cd 9.780051 7.384142 9.780690 9.318002 9.412476 34 Te 10.937784 5.072587 10.936888 9.644771 9.738913 21 22 23 24 25 21 Te 0.000000 22 Te 4.495624 0.000000 23 Te 8.632955 9.936905 0.000000 24 Te 5.352934 8.601039 4.685674 0.000000 25 Cd 5.359308 2.948313 9.809289 8.745052 0.000000 26 Cd 2.941556 5.361876 8.424222 5.552969 4.463464 27 Cd 5.503931 8.423414 5.663391 2.952232 7.586319 28 Cd 8.796235 9.834692 2.936236 5.528245 8.837243 29 Cd 6.939833 2.870033 9.885788 9.888894 3.472425 30 Cd 9.786097 9.786115 2.884945 7.079183 9.442856 31 Te 8.086448 4.556621 11.034240 11.010298 2.888892 32 Te 10.942782 10.962224 4.620527 8.245033 9.789938 33 Cd 2.859710 6.949729 7.084148 2.876247 7.234506 34 Te 4.515966 8.111103 8.339317 4.604671 7.320356 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.091541 0.000000 28 Cd 7.605982 4.834072 0.000000 29 Cd 7.173188 9.565471 9.579854 0.000000 30 Cd 9.372849 7.431102 3.395471 8.903281 0.000000 31 Te 7.252554 9.867983 9.916158 2.975375 9.901758 32 Te 9.703193 7.540716 2.851211 9.944032 3.006467 33 Cd 3.503149 3.426908 7.375811 8.903082 8.933861 34 Te 2.912684 2.852639 7.575517 9.910515 10.001411 31 32 33 34 31 Te 0.000000 32 Te 10.054576 0.000000 33 Cd 9.898066 9.958667 0.000000 34 Te 10.013242 10.136922 3.007514 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.121624 -0.249574 3.023656 2 16 0 -1.652384 0.606763 4.921941 3 52 0 0.305155 0.140665 -3.415550 4 6 0 -2.853942 -0.857676 5.170184 5 48 0 2.583901 1.423986 -2.189295 6 6 0 -4.223724 -0.359946 5.562212 7 48 0 0.332602 -2.596845 -2.506414 8 8 0 -5.011029 -0.077236 4.445532 9 48 0 -2.138291 1.429816 -2.502895 10 8 0 -4.650313 -0.209567 6.713523 11 52 0 2.510108 1.434676 3.036837 12 52 0 -0.046516 -3.154174 2.678712 13 1 0 -2.909996 -1.447445 4.254508 14 52 0 -2.301583 1.256517 1.782227 15 1 0 -2.444058 -1.457963 5.985391 16 52 0 5.137328 0.325246 -1.417081 17 1 0 -5.891687 0.259055 4.731013 18 52 0 2.856294 4.188580 -1.411972 19 48 0 1.909312 3.688610 1.344983 20 48 0 4.287610 -0.094078 1.376010 21 52 0 -1.941218 -4.330624 -2.087192 22 52 0 2.542292 -4.296558 -1.759151 23 52 0 -2.454664 4.287024 -2.066773 24 52 0 -4.764379 0.214345 -2.251267 25 48 0 2.307200 -3.677320 1.113796 26 48 0 -2.142483 -3.640762 0.765234 27 48 0 -4.452578 -0.265901 0.644906 28 48 0 -2.121616 3.964892 0.832674 29 48 0 4.680665 -2.490153 -1.125630 30 48 0 0.185284 5.192025 -1.335638 31 52 0 4.993450 -2.872794 1.808413 32 52 0 -0.081295 5.804545 1.595675 33 48 0 -4.190753 -2.578300 -1.870637 34 52 0 -4.984938 -3.046844 0.992033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112636 0.0110653 0.0082727 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3262.9799682445 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12162 LenP2D= 29978. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.135167461 A.U. after 13 cycles Convg = 0.6108D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12162 LenP2D= 29978. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000496911 0.000117138 -0.000173366 2 16 0.000350894 -0.000195638 0.000513286 3 52 -0.000064999 -0.000005826 -0.000258132 4 6 -0.001007389 0.000299262 -0.000653053 5 48 -0.000136199 -0.000018567 0.000245451 6 6 0.000169184 0.000184541 0.000554261 7 48 0.000011460 0.000025801 0.000021261 8 8 0.000107516 -0.000049350 0.000109947 9 48 0.000254198 0.000208420 -0.000100075 10 8 0.000028137 -0.000043747 -0.000357257 11 52 -0.000099981 0.000004365 0.000177846 12 52 -0.000130224 -0.000059654 -0.000039964 13 1 0.000114944 0.000052690 0.000153556 14 52 0.000001660 -0.000170678 0.000400031 15 1 0.000007750 -0.000097773 -0.000009176 16 52 0.000099957 -0.000201377 -0.000111513 17 1 -0.000110567 -0.000042331 -0.000139453 18 52 0.000110534 0.000194609 0.000047010 19 48 -0.000060407 -0.000361817 -0.000138856 20 48 -0.000036635 0.000282889 0.000083822 21 52 -0.000019978 0.000097513 0.000271912 22 52 -0.000108632 0.000025217 -0.000051921 23 52 -0.000215111 -0.000070873 -0.000312770 24 52 -0.000071568 -0.000379833 -0.000025939 25 48 0.000034078 -0.000033792 0.000122867 26 48 0.000048029 -0.000201233 -0.000273415 27 48 0.000048565 0.000179836 0.000026502 28 48 -0.000051385 -0.000251582 0.000388846 29 48 0.000068942 0.000067601 -0.000052106 30 48 0.000164050 -0.000035798 -0.000014283 31 52 0.000056774 -0.000029325 -0.000056941 32 52 0.000131760 0.000195325 -0.000149634 33 48 -0.000052244 0.000187466 -0.000104384 34 52 -0.000140023 0.000126520 -0.000094361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007389 RMS 0.000215567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000820500 RMS 0.000099496 Search for a local minimum. Step number 56 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 DE= -3.18D-05 DEPred=-2.38D-05 R= 1.34D+00 SS= 1.41D+00 RLast= 1.87D-01 DXNew= 2.5227D+00 5.6187D-01 Trust test= 1.34D+00 RLast= 1.87D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 0 0 1 0 0 1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00047 0.00180 0.00244 0.00436 0.00602 Eigenvalues --- 0.00741 0.01010 0.01080 0.01214 0.01408 Eigenvalues --- 0.01459 0.01694 0.01758 0.01804 0.01975 Eigenvalues --- 0.02047 0.02291 0.02568 0.02691 0.02926 Eigenvalues --- 0.03749 0.03949 0.04099 0.04375 0.04563 Eigenvalues --- 0.04920 0.05165 0.05682 0.05712 0.05951 Eigenvalues --- 0.06137 0.06214 0.06320 0.06453 0.06472 Eigenvalues --- 0.06617 0.06676 0.06841 0.06895 0.06960 Eigenvalues --- 0.07072 0.07111 0.07185 0.07263 0.07365 Eigenvalues --- 0.07450 0.07579 0.07605 0.07660 0.07682 Eigenvalues --- 0.07784 0.07835 0.07910 0.08071 0.08228 Eigenvalues --- 0.08347 0.08367 0.08378 0.08719 0.08742 Eigenvalues --- 0.08911 0.08951 0.09415 0.09620 0.10197 Eigenvalues --- 0.10316 0.10398 0.10797 0.11118 0.11644 Eigenvalues --- 0.12175 0.12541 0.13057 0.13343 0.13592 Eigenvalues --- 0.14303 0.14550 0.14958 0.15228 0.15897 Eigenvalues --- 0.16579 0.16829 0.17713 0.18096 0.19671 Eigenvalues --- 0.21000 0.23169 0.24387 0.27696 0.31679 Eigenvalues --- 0.33407 0.37473 0.38439 0.44554 0.55823 Eigenvalues --- 0.86012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-7.67275208D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.02011 3.97002 -2.38145 -1.77963 1.17095 Iteration 1 RMS(Cart)= 0.01686247 RMS(Int)= 0.00040550 Iteration 2 RMS(Cart)= 0.00024903 RMS(Int)= 0.00038807 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00038807 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.16967 -0.00012 -0.00306 -0.00055 -0.00361 5.16606 R2 12.19559 -0.00019 0.00595 -0.00163 0.00421 12.19980 R3 5.52296 -0.00008 0.00345 -0.00012 0.00341 5.52637 R4 5.53659 -0.00006 -0.00267 -0.00398 -0.00676 5.52983 R5 5.87987 0.00017 -0.00234 0.00227 0.00071 5.88058 R6 3.61029 0.00082 -0.00215 0.00047 -0.00169 3.60860 R7 5.45843 -0.00009 0.00057 0.00042 0.00081 5.45924 R8 5.45121 0.00002 -0.00147 -0.00112 -0.00267 5.44854 R9 5.49819 -0.00002 0.00150 0.00079 0.00209 5.50028 R10 2.85200 -0.00022 -0.00029 0.00003 -0.00026 2.85174 R11 2.06096 0.00008 0.00014 -0.00017 -0.00003 2.06093 R12 2.06397 -0.00007 -0.00003 0.00005 0.00002 2.06399 R13 5.45196 0.00001 -0.00001 0.00140 0.00134 5.45330 R14 5.45126 0.00002 -0.00053 0.00152 0.00091 5.45217 R15 2.63666 0.00004 0.00054 0.00067 0.00121 2.63787 R16 2.33754 0.00036 -0.00054 0.00043 -0.00011 2.33744 R17 5.46127 0.00001 0.00130 0.00109 0.00232 5.46359 R18 5.45413 0.00002 0.00067 0.00150 0.00210 5.45623 R19 1.86131 0.00016 -0.00013 0.00020 0.00007 1.86138 R20 5.49450 0.00012 -0.00103 0.00148 0.00002 5.49453 R21 5.48900 0.00013 -0.00074 0.00194 0.00078 5.48978 R22 5.44541 0.00005 0.00066 0.00068 0.00106 5.44647 R23 5.42945 0.00005 0.00025 0.00012 0.00032 5.42978 R24 5.43198 0.00009 0.00073 0.00078 0.00160 5.43358 R25 5.44138 -0.00005 0.00167 -0.00004 0.00133 5.44270 R26 5.42389 0.00003 0.00086 0.00136 0.00308 5.42697 R27 5.43418 0.00009 -0.00114 0.00052 0.00007 5.43425 R28 5.57364 -0.00005 0.00057 -0.00076 -0.00023 5.57340 R29 5.41793 0.00011 -0.00132 0.00008 -0.00119 5.41674 R30 5.58910 0.00005 -0.00057 0.00090 0.00032 5.58942 R31 5.39384 0.00012 -0.00029 -0.00001 -0.00049 5.39335 R32 5.51027 -0.00017 0.00332 -0.00032 0.00293 5.51320 R33 5.47905 -0.00009 0.00251 0.00141 0.00392 5.48296 R34 5.55873 0.00019 -0.00418 0.00057 -0.00367 5.55507 R35 5.40407 0.00006 -0.00117 0.00023 -0.00113 5.40294 R36 5.57150 -0.00003 0.00148 -0.00035 0.00114 5.57264 R37 5.42358 0.00012 -0.00170 -0.00018 -0.00184 5.42173 R38 5.54868 -0.00034 0.00618 -0.00082 0.00546 5.55414 R39 5.45176 0.00024 -0.00309 -0.00067 -0.00396 5.44780 R40 5.57891 -0.00006 0.00216 -0.00129 0.00126 5.58017 R41 5.43532 0.00024 -0.00333 0.00208 -0.00150 5.43382 R42 5.45921 0.00005 -0.00126 -0.00108 -0.00238 5.45684 R43 5.50418 -0.00005 0.00210 -0.00061 0.00138 5.50556 R44 5.39071 0.00011 -0.00194 0.00028 -0.00130 5.38940 R45 5.38801 0.00008 -0.00320 -0.00123 -0.00422 5.38379 A1 2.33486 -0.00017 -0.00700 -0.01180 -0.01897 2.31589 A2 1.92457 0.00015 -0.00698 -0.00077 -0.00875 1.91581 A3 1.93351 -0.00012 0.00785 0.00223 0.01061 1.94411 A4 1.18134 -0.00011 0.00088 -0.00068 -0.00021 1.18113 A5 1.51718 0.00000 0.00007 0.00049 0.00029 1.51748 A6 1.51487 0.00003 0.00184 0.00212 0.00398 1.51886 A7 1.15359 -0.00005 -0.00827 -0.01113 -0.01882 1.13476 A8 2.23794 0.00005 0.00363 0.00490 0.00816 2.24610 A9 1.93833 -0.00005 -0.00415 -0.00584 -0.00977 1.92856 A10 1.96948 0.00000 -0.00200 -0.00249 -0.00428 1.96520 A11 1.83181 0.00035 -0.00103 0.00264 0.00161 1.83343 A12 1.18717 0.00001 -0.00012 0.00037 0.00036 1.18753 A13 1.19010 -0.00001 -0.00053 -0.00175 -0.00226 1.18784 A14 1.25553 -0.00002 0.00384 0.00125 0.00477 1.26030 A15 1.85493 -0.00001 0.00013 -0.00071 -0.00053 1.85440 A16 1.90976 -0.00003 0.00279 0.00096 0.00366 1.91342 A17 1.90669 0.00002 0.00043 -0.00035 -0.00004 1.90665 A18 1.93027 -0.00013 0.00064 -0.00056 0.00009 1.93035 A19 1.91532 -0.00012 0.00199 -0.00090 0.00108 1.91640 A20 1.85694 0.00005 0.00058 0.00064 0.00123 1.85816 A21 1.92814 0.00021 -0.00048 0.00037 -0.00012 1.92802 A22 1.90497 -0.00003 -0.00168 0.00026 -0.00141 1.90356 A23 1.92702 0.00001 -0.00103 0.00019 -0.00084 1.92618 A24 2.26876 0.00005 -0.00106 0.00037 -0.00078 2.26798 A25 2.23278 0.00006 -0.00078 0.00019 -0.00062 2.23216 A26 1.78164 -0.00011 0.00181 -0.00056 0.00140 1.78304 A27 1.95096 0.00021 0.00011 0.00121 0.00132 1.95228 A28 2.20789 -0.00013 0.00059 -0.00043 0.00016 2.20805 A29 2.12431 -0.00008 -0.00070 -0.00077 -0.00147 2.12284 A30 2.22378 -0.00002 0.00087 0.00019 0.00091 2.22469 A31 2.27543 0.00003 0.00053 0.00132 0.00193 2.27736 A32 1.78392 -0.00001 -0.00144 -0.00150 -0.00287 1.78105 A33 1.91955 -0.00010 -0.00104 -0.00098 -0.00202 1.91753 A34 2.18198 0.00005 -0.00254 -0.00173 -0.00413 2.17785 A35 2.21559 -0.00002 0.00078 0.00004 0.00113 2.21672 A36 1.87532 -0.00005 0.00257 0.00102 0.00316 1.87848 A37 1.85222 0.00003 0.00047 0.00123 0.00158 1.85380 A38 1.76844 0.00000 -0.00203 -0.00221 -0.00388 1.76456 A39 1.77806 0.00014 -0.00404 -0.00109 -0.00509 1.77297 A40 1.76964 -0.00006 -0.00293 -0.00310 -0.00587 1.76377 A41 1.86246 0.00001 -0.00130 -0.00200 -0.00362 1.85884 A42 1.77572 0.00008 -0.00179 0.00084 -0.00108 1.77464 A43 2.07716 -0.00011 0.00695 0.00598 0.01113 2.08828 A44 2.13992 0.00005 0.00591 0.00652 0.01070 2.15062 A45 1.99943 0.00013 0.00039 -0.00045 -0.00315 1.99628 A46 1.62346 0.00009 -0.00221 -0.00078 -0.00315 1.62031 A47 1.83404 0.00000 0.00056 -0.00084 -0.00025 1.83380 A48 1.28516 -0.00010 0.00176 -0.00072 0.00096 1.28612 A49 1.62977 0.00006 -0.00185 -0.00018 -0.00213 1.62764 A50 1.82943 -0.00001 -0.00103 -0.00193 -0.00292 1.82651 A51 1.30246 -0.00006 0.00244 -0.00047 0.00172 1.30418 A52 2.23034 -0.00014 0.00296 -0.00047 0.00245 2.23280 A53 2.29088 -0.00001 0.00020 0.00146 0.00138 2.29226 A54 1.74777 0.00015 -0.00260 -0.00052 -0.00289 1.74489 A55 2.27838 -0.00016 0.00454 0.00218 0.00678 2.28515 A56 2.18259 0.00001 -0.00298 -0.00210 -0.00522 2.17738 A57 1.77966 0.00015 -0.00142 -0.00010 -0.00143 1.77823 A58 1.62462 0.00003 0.00098 -0.00060 0.00039 1.62501 A59 1.83619 0.00001 0.00030 -0.00131 -0.00089 1.83529 A60 1.29641 -0.00008 0.00173 -0.00096 0.00050 1.29690 A61 1.63840 0.00001 0.00129 0.00071 0.00189 1.64029 A62 1.83063 0.00000 0.00002 -0.00152 -0.00161 1.82901 A63 1.27879 -0.00001 0.00064 -0.00106 -0.00034 1.27844 A64 1.59877 0.00000 -0.00019 -0.00209 -0.00260 1.59617 A65 1.82008 -0.00006 0.00143 -0.00116 0.00025 1.82033 A66 1.24545 -0.00003 -0.00012 -0.00113 -0.00088 1.24458 A67 1.62840 -0.00003 0.00201 -0.00290 -0.00109 1.62731 A68 1.81053 -0.00002 0.00082 -0.00261 -0.00192 1.80861 A69 1.25683 -0.00007 0.00033 -0.00160 -0.00072 1.25612 A70 2.25753 -0.00003 0.00041 -0.00115 -0.00063 2.25691 A71 2.18929 0.00002 -0.00047 -0.00002 -0.00051 2.18878 A72 1.79122 0.00002 0.00044 0.00102 0.00135 1.79257 A73 2.25780 -0.00010 0.00194 -0.00059 0.00136 2.25916 A74 2.24484 0.00004 -0.00101 0.00077 -0.00044 2.24440 A75 1.76206 0.00007 -0.00040 0.00055 0.00024 1.76230 A76 1.96232 -0.00011 -0.00457 -0.00614 -0.01022 1.95210 A77 2.22526 0.00014 -0.00426 -0.00508 -0.00993 2.21533 A78 1.83201 0.00009 0.00027 0.00154 0.00073 1.83273 A79 2.00677 -0.00008 -0.00386 -0.00763 -0.01062 1.99615 A80 2.17015 -0.00011 0.00088 -0.00021 0.00035 2.17050 A81 1.84901 0.00020 -0.00097 0.00073 -0.00086 1.84815 A82 2.36642 -0.00004 -0.00003 0.00107 0.00106 2.36748 A83 2.40276 -0.00002 0.00177 0.00266 0.00438 2.40714 A84 1.57547 -0.00005 0.00134 0.00149 0.00276 1.57823 A85 1.56810 0.00000 -0.00060 -0.00070 -0.00142 1.56669 A86 2.40657 -0.00002 0.00004 0.00187 0.00188 2.40844 A87 1.57798 -0.00014 0.00244 0.00175 0.00431 1.58229 D1 1.59279 -0.00012 0.01147 -0.00608 0.00459 1.59738 D2 -2.84126 -0.00006 -0.00316 -0.01395 -0.01644 -2.85770 D3 -0.26269 0.00007 0.00356 -0.00385 -0.00022 -0.26291 D4 1.60555 0.00007 -0.00092 -0.00750 -0.00837 1.59718 D5 2.09803 0.00015 -0.01245 -0.00233 -0.01438 2.08366 D6 -2.10554 0.00013 -0.01182 -0.00229 -0.01375 -2.11929 D7 -0.00656 0.00018 -0.01345 -0.00248 -0.01554 -0.02210 D8 0.08376 0.00000 0.00220 0.00294 0.00493 0.08869 D9 2.16338 -0.00002 0.00282 0.00298 0.00555 2.16893 D10 -2.02083 0.00003 0.00119 0.00280 0.00376 -2.01706 D11 -2.16039 -0.00005 -0.00124 -0.00170 -0.00282 -2.16320 D12 -0.08077 -0.00007 -0.00061 -0.00166 -0.00219 -0.08296 D13 2.01821 -0.00002 -0.00224 -0.00184 -0.00398 2.01423 D14 2.08512 -0.00004 -0.00039 -0.00096 -0.00126 2.08386 D15 -2.11845 -0.00006 0.00023 -0.00092 -0.00064 -2.11908 D16 -0.01947 -0.00001 -0.00140 -0.00110 -0.00243 -0.02190 D17 -1.49432 0.00021 0.00683 0.01081 0.01751 -1.47681 D18 2.93807 0.00006 0.01180 0.01242 0.02394 2.96201 D19 0.87852 0.00007 -0.00382 -0.00228 -0.00585 0.87267 D20 -0.97228 -0.00008 0.00115 -0.00067 0.00058 -0.97170 D21 2.33556 0.00011 -0.00200 0.00012 -0.00167 2.33389 D22 0.48476 -0.00005 0.00297 0.00173 0.00476 0.48952 D23 -0.21934 0.00012 0.00435 0.00826 0.01220 -0.20714 D24 -2.07014 -0.00004 0.00932 0.00987 0.01863 -2.05151 D25 -2.92777 -0.00016 -0.00538 -0.01045 -0.01590 -2.94367 D26 1.50370 -0.00022 -0.00183 -0.00961 -0.01152 1.49218 D27 0.98092 0.00005 -0.00087 0.00097 -0.00003 0.98089 D28 -0.87079 -0.00001 0.00268 0.00180 0.00435 -0.86644 D29 -0.47722 0.00004 -0.00177 -0.00064 -0.00244 -0.47966 D30 -2.32893 -0.00003 0.00177 0.00019 0.00194 -2.32700 D31 2.06926 0.00001 -0.00869 -0.00974 -0.01791 2.05135 D32 0.21754 -0.00006 -0.00515 -0.00891 -0.01353 0.20402 D33 -1.74367 0.00024 0.00373 0.01641 0.02047 -1.72320 D34 1.80323 0.00005 -0.01840 -0.01850 -0.03822 1.76501 D35 1.38785 0.00009 0.01232 0.01737 0.03071 1.41856 D36 -1.34844 -0.00011 -0.00981 -0.01755 -0.02799 -1.37643 D37 2.72300 0.00009 0.01004 0.01557 0.02711 2.75011 D38 -0.01329 -0.00011 -0.01209 -0.01935 -0.03159 -0.04487 D39 0.07288 0.00008 0.01365 0.01949 0.03373 0.10661 D40 -2.66341 -0.00012 -0.00848 -0.01542 -0.02496 -2.68837 D41 -2.61369 -0.00003 -0.00133 -0.00220 -0.00353 -2.61722 D42 -0.48212 0.00006 -0.00019 -0.00271 -0.00289 -0.48501 D43 1.60282 0.00004 -0.00001 -0.00259 -0.00260 1.60022 D44 1.53647 -0.00005 0.00014 -0.00187 -0.00163 1.53484 D45 -1.60066 0.00001 -0.00191 -0.00055 -0.00228 -1.60294 D46 0.53054 -0.00005 0.00096 -0.00040 0.00059 0.53113 D47 -2.60659 0.00001 -0.00110 0.00091 -0.00006 -2.60665 D48 2.58729 -0.00005 0.00300 -0.00071 0.00214 2.58943 D49 -0.54983 0.00001 0.00095 0.00060 0.00149 -0.54834 D50 1.60113 0.00002 -0.00154 0.00163 -0.00016 1.60097 D51 -1.52627 0.00002 0.00215 0.00016 0.00214 -1.52413 D52 2.60521 0.00003 -0.00210 0.00150 -0.00072 2.60448 D53 -0.52219 0.00004 0.00159 0.00003 0.00158 -0.52061 D54 0.54641 0.00006 -0.00570 0.00094 -0.00472 0.54169 D55 -2.58099 0.00007 -0.00201 -0.00053 -0.00242 -2.58340 D56 1.67966 0.00006 -0.00261 0.00272 0.00023 1.67989 D57 -1.63521 -0.00004 0.00438 -0.00275 0.00184 -1.63337 D58 0.67033 0.00004 -0.00312 0.00208 -0.00097 0.66936 D59 -2.64454 -0.00005 0.00387 -0.00339 0.00065 -2.64390 D60 2.69441 0.00002 -0.00114 0.00157 0.00042 2.69484 D61 -0.62046 -0.00007 0.00585 -0.00390 0.00204 -0.61842 D62 1.53057 -0.00005 0.00706 0.00428 0.01134 1.54191 D63 -1.61784 -0.00003 0.00629 0.00533 0.01162 -1.60622 D64 -0.59347 0.00005 0.00445 0.00555 0.01000 -0.58347 D65 2.54131 0.00007 0.00368 0.00660 0.01028 2.55159 D66 -2.71544 -0.00007 0.00714 0.00490 0.01204 -2.70340 D67 0.41934 -0.00006 0.00637 0.00595 0.01232 0.43166 D68 -1.67260 0.00011 -0.00317 -0.00019 -0.00326 -1.67586 D69 -0.38353 0.00004 -0.00194 -0.00112 -0.00310 -0.38664 D70 1.46539 0.00006 -0.00152 -0.00124 -0.00274 1.46265 D71 2.75446 -0.00002 -0.00029 -0.00218 -0.00258 2.75188 D72 1.61119 -0.00008 0.00074 -0.00246 -0.00184 1.60935 D73 0.30249 -0.00004 -0.00130 -0.00196 -0.00310 0.29939 D74 -1.52690 -0.00003 -0.00086 -0.00144 -0.00235 -1.52925 D75 -2.83561 0.00001 -0.00290 -0.00093 -0.00361 -2.83921 D76 -3.12513 -0.00005 -0.00316 -0.00024 -0.00340 -3.12853 D77 0.02290 -0.00007 -0.00244 -0.00123 -0.00367 0.01923 D78 -1.63352 0.00004 0.00131 0.00009 0.00147 -1.63205 D79 -0.33254 -0.00003 0.00336 -0.00104 0.00210 -0.33043 D80 1.49701 0.00003 -0.00158 0.00125 -0.00030 1.49671 D81 2.79799 -0.00004 0.00047 0.00012 0.00034 2.79833 D82 1.65413 -0.00001 -0.00169 0.00050 -0.00117 1.65296 D83 0.36771 -0.00001 -0.00269 0.00140 -0.00131 0.36641 D84 -1.47592 -0.00001 0.00131 -0.00071 0.00068 -1.47524 D85 -2.76234 0.00000 0.00031 0.00019 0.00055 -2.76180 D86 -1.75486 -0.00002 0.00415 -0.00131 0.00250 -1.75236 D87 -0.51279 -0.00005 0.00391 -0.00296 0.00090 -0.51189 D88 1.53168 0.00006 -0.00165 0.00330 0.00117 1.53285 D89 2.77376 0.00003 -0.00189 0.00165 -0.00043 2.77333 D90 1.71207 -0.00003 -0.00272 0.00319 0.00082 1.71289 D91 0.45054 0.00005 -0.00353 0.00549 0.00178 0.45231 D92 -1.57808 -0.00011 0.00282 -0.00172 0.00162 -1.57646 D93 -2.83962 -0.00003 0.00201 0.00058 0.00258 -2.83703 D94 -1.81656 -0.00001 0.00003 -0.00008 -0.00048 -1.81704 D95 1.10790 0.00000 0.00349 0.00346 0.00651 1.11441 D96 0.02728 0.00005 -0.00349 -0.00249 -0.00603 0.02125 D97 2.95174 0.00006 -0.00003 0.00104 0.00096 2.95270 D98 1.82235 0.00004 -0.00026 0.00050 0.00033 1.82267 D99 -0.95223 0.00002 -0.00049 0.00068 0.00023 -0.95200 D100 -0.08638 -0.00003 0.00111 0.00015 0.00122 -0.08517 D101 -2.86096 -0.00005 0.00088 0.00033 0.00112 -2.85984 D102 -1.82840 -0.00001 -0.00117 -0.00073 -0.00178 -1.83017 D103 0.93809 0.00004 0.00040 -0.00113 -0.00066 0.93743 D104 0.09088 0.00000 -0.00404 -0.00352 -0.00763 0.08325 D105 2.85737 0.00005 -0.00247 -0.00392 -0.00651 2.85085 D106 1.78911 -0.00003 -0.00043 0.00140 0.00128 1.79039 D107 -1.10695 -0.00011 -0.00348 -0.00350 -0.00655 -1.11350 D108 -0.05825 0.00001 0.00390 0.00506 0.00913 -0.04913 D109 -2.95431 -0.00007 0.00085 0.00017 0.00130 -2.95302 D110 -2.04252 -0.00020 -0.00596 -0.01198 -0.01885 -2.06137 D111 0.26101 -0.00002 -0.01963 -0.02420 -0.04355 0.21746 D112 0.72524 -0.00003 0.01684 0.02165 0.03768 0.76292 D113 3.02878 0.00014 0.00317 0.00944 0.01297 3.04175 D114 1.98577 0.00010 0.00884 0.01416 0.02383 2.00960 D115 -0.33992 0.00000 0.01538 0.02365 0.03930 -0.30062 D116 -0.76698 -0.00003 -0.01503 -0.02062 -0.03492 -0.80190 D117 -3.09267 -0.00014 -0.00849 -0.01113 -0.01945 -3.11212 D118 -0.59215 -0.00005 0.00161 0.00088 0.00257 -0.58958 D119 2.24447 -0.00004 0.00122 0.00027 0.00160 2.24607 D120 -2.42194 -0.00003 0.00041 0.00151 0.00194 -2.41999 D121 0.41468 -0.00002 0.00002 0.00091 0.00097 0.41565 D122 0.18110 -0.00002 0.00063 0.00348 0.00418 0.18528 D123 1.72957 0.00005 -0.00144 0.00269 0.00112 1.73069 D124 0.69118 0.00002 0.00239 0.00302 0.00544 0.69662 D125 -2.28514 0.00002 -0.00037 0.00011 -0.00013 -2.28527 D126 2.51412 0.00000 0.00181 0.00107 0.00296 2.51709 D127 -0.46220 -0.00001 -0.00095 -0.00183 -0.00260 -0.46480 D128 -0.14267 0.00005 0.00163 -0.00058 0.00094 -0.14173 D129 -1.70396 0.00000 0.00266 -0.00079 0.00196 -1.70200 D130 -1.30621 -0.00013 -0.00164 -0.00209 -0.00339 -1.30961 D131 1.66155 -0.00015 0.00166 0.00067 0.00258 1.66414 D132 1.20766 0.00000 0.00161 0.00058 0.00212 1.20977 D133 -1.65145 0.00003 0.00024 0.00017 0.00027 -1.65118 D134 -0.65594 -0.00002 -0.00297 -0.00487 -0.00794 -0.66388 D135 2.29098 0.00004 -0.00073 -0.00092 -0.00186 2.28913 D136 -2.48739 -0.00003 -0.00297 -0.00369 -0.00690 -2.49429 D137 0.45954 0.00004 -0.00073 0.00026 -0.00081 0.45872 D138 0.15530 0.00002 -0.00105 0.00493 0.00405 0.15935 D139 1.70751 0.00003 0.00040 0.00440 0.00486 1.71237 D140 0.60191 0.00000 0.00313 0.00220 0.00535 0.60726 D141 -2.22880 -0.00004 0.00199 0.00261 0.00465 -2.22415 D142 2.42387 0.00000 0.00276 0.00041 0.00311 2.42698 D143 -0.40684 -0.00004 0.00162 0.00082 0.00241 -0.40442 D144 -0.17352 0.00000 0.00153 -0.00341 -0.00190 -0.17542 D145 -1.73739 -0.00001 -0.00003 -0.00436 -0.00433 -1.74173 D146 -0.23598 -0.00002 0.00683 0.00874 0.01523 -0.22075 D147 2.22991 -0.00005 0.00245 0.00130 0.00400 2.23391 D148 -2.06052 0.00004 0.00525 0.00919 0.01403 -2.04650 D149 0.40537 0.00001 0.00087 0.00175 0.00280 0.40817 D150 0.24143 -0.00002 -0.00220 0.00308 0.00091 0.24233 D151 1.75677 0.00000 -0.00294 0.00090 -0.00225 1.75452 D152 0.27886 0.00010 -0.01038 -0.01056 -0.02051 0.25834 D153 -2.20609 -0.00009 0.00148 0.00124 0.00271 -2.20338 D154 2.08311 0.00009 -0.01017 -0.01234 -0.02217 2.06094 D155 -0.40184 -0.00010 0.00170 -0.00055 0.00105 -0.40079 D156 -0.20732 -0.00003 0.00103 -0.00681 -0.00570 -0.21302 D157 -1.76106 0.00001 -0.00096 -0.00414 -0.00498 -1.76603 D158 -1.19993 -0.00007 -0.00267 -0.00125 -0.00397 -1.20390 D159 1.64707 -0.00004 -0.00140 -0.00191 -0.00335 1.64372 D160 1.27974 0.00007 0.00408 0.00548 0.00894 1.28868 D161 -1.66924 0.00002 0.00135 0.00179 0.00264 -1.66660 D162 -0.71949 -0.00001 0.01168 0.01342 0.02416 -0.69533 D163 1.63087 0.00008 -0.00235 -0.00068 -0.00290 1.62796 D164 0.73810 0.00008 -0.00942 -0.01343 -0.02206 0.71604 D165 -1.64667 0.00008 -0.00234 -0.00144 -0.00382 -1.65049 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.101045 0.001800 NO RMS Displacement 0.017011 0.001200 NO Predicted change in Energy=-7.678860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.639725 0.943880 0.408019 2 16 0 0.996887 -0.360225 -1.907046 3 52 0 0.460997 -0.335580 6.625066 4 6 0 -0.669975 0.393784 -2.454377 5 48 0 3.292456 -0.238264 6.060126 6 6 0 -1.489276 -0.622368 -3.211666 7 48 0 -0.608719 2.220999 5.829637 8 8 0 -2.285309 -1.388292 -2.358306 9 48 0 -0.781991 -2.432390 5.034438 10 8 0 -1.499319 -0.794401 -4.436521 11 52 0 4.469336 0.532915 1.021772 12 52 0 0.024263 3.358804 0.756482 13 1 0 -1.217831 0.751646 -1.581913 14 52 0 0.021790 -1.662640 0.929622 15 1 0 -0.429713 1.225857 -3.119855 16 52 0 5.107725 2.005021 6.069878 17 1 0 -2.797198 -2.048185 -2.880549 18 52 0 5.028282 -2.421535 5.322284 19 48 0 4.631913 -1.979483 2.424695 20 48 0 4.850435 2.413645 3.160358 21 52 0 -3.261584 2.782252 4.826447 22 52 0 0.621472 4.832541 5.774308 23 52 0 0.423808 -5.015549 4.462293 24 52 0 -3.526704 -2.513239 4.086059 25 48 0 1.399495 4.632328 2.936933 26 48 0 -2.427402 2.527982 2.019165 27 48 0 -2.806288 -1.508262 1.404526 28 48 0 1.235572 -4.126673 1.780989 29 48 0 3.442592 4.312584 5.725174 30 48 0 3.259597 -4.497079 4.480019 31 52 0 4.221170 5.241918 3.007494 32 52 0 4.018227 -4.702888 1.577324 33 48 0 -4.276162 0.259175 3.943701 34 52 0 -4.493270 0.752722 0.985418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.733762 0.000000 3 Te 6.455857 8.548960 0.000000 4 C 3.718955 1.909589 9.178636 0.000000 5 Cd 6.006272 8.292185 2.888908 9.412604 0.000000 6 C 5.034471 2.819887 10.032303 1.509075 10.439283 7 Cd 6.006703 8.312457 2.883244 8.483358 4.617388 8 O 5.338302 3.468915 9.452585 2.407142 10.163859 9 Cd 6.218333 7.459389 2.910624 8.005134 4.739973 10 O 6.028664 3.580196 11.243312 2.455299 11.552056 11 Te 2.924429 4.629641 6.943916 6.206085 5.231136 12 Te 2.926261 4.676703 6.948344 4.425260 7.193652 13 H 3.487465 2.499388 8.447191 1.090598 8.928795 14 Te 3.111869 3.270135 5.864475 4.019809 6.248854 15 H 4.099753 2.453925 9.909336 1.092214 10.013503 16 Te 6.723816 9.280339 5.232469 10.423091 2.885762 17 H 6.281195 4.265208 10.193408 3.266483 10.967924 18 Te 6.852615 8.530202 5.187344 10.043536 2.885165 19 Cd 4.643945 5.882125 6.143458 7.586024 4.247629 20 Cd 4.477079 6.944261 6.231341 8.128961 4.227124 21 Te 6.850178 8.564441 5.178177 8.088981 7.321265 22 Te 6.704893 9.279491 5.240135 9.438308 5.738372 23 Te 7.309609 7.910053 5.155684 8.848592 5.796953 24 Te 7.222995 7.811252 5.204855 7.706425 7.454757 25 Cd 4.478590 6.967913 6.258052 7.163392 6.087718 26 Cd 4.652601 5.956729 6.144685 5.258890 7.529825 27 Cd 5.174269 5.171909 6.269320 4.803410 7.777030 28 Cd 5.268671 5.276808 6.199793 6.481047 6.136898 29 Cd 6.547567 9.277251 5.595100 9.958677 4.565628 30 Cd 6.986359 7.939019 5.454490 9.351360 4.542612 31 Te 5.647500 8.119895 7.637683 8.789751 6.341409 32 Te 6.237831 6.334671 7.563528 8.013110 6.368291 33 Cd 6.925864 7.900629 5.475776 7.345619 7.874686 34 Te 6.163081 6.304508 7.585170 5.155445 9.346243 6 7 8 9 10 6 C 0.000000 7 Cd 9.518681 0.000000 8 O 1.395899 9.103865 0.000000 9 Cd 8.471994 4.724024 7.615955 0.000000 10 O 1.236917 10.736844 2.299883 9.638290 0.000000 11 Te 7.400117 7.193875 7.793664 7.243685 8.196315 12 Te 5.821231 5.237573 6.129515 7.244921 6.821854 13 H 2.148881 7.580310 2.514285 7.355553 3.258570 14 Te 4.529432 6.284134 4.025971 4.253010 5.644741 15 H 2.132379 9.006429 3.294992 8.944237 2.638013 16 Te 11.686345 5.725565 11.713489 7.446577 12.722980 17 H 1.962970 9.943979 0.985000 8.176533 2.382753 18 Te 10.887786 7.320267 10.655875 5.817409 11.852907 19 Cd 8.430853 7.530067 8.430573 6.027126 9.277538 20 Cd 9.487466 6.079846 9.789240 7.662928 10.407858 21 Te 8.907512 2.891208 8.364641 5.777900 10.084671 22 Te 10.721895 2.887313 10.643662 7.436151 11.849948 23 Te 9.047076 7.436624 8.186384 2.907578 10.035208 24 Te 7.809181 5.828183 6.658559 2.905066 8.927433 25 Cd 8.588487 4.267923 8.824127 7.685614 9.603142 26 Cd 6.177894 4.233385 5.875342 6.033618 7.319525 27 Cd 4.881450 6.190179 3.800620 4.257705 6.027901 28 Cd 6.680686 7.751510 6.085154 4.186417 7.565785 29 Cd 11.337733 4.560566 11.430288 7.988673 12.400155 30 Cd 9.834999 7.868794 9.336661 4.572172 10.763912 31 Te 10.279931 6.357536 10.727803 9.382704 11.161294 32 Te 8.361679 9.350455 8.136971 6.336316 9.049084 33 Cd 7.729369 4.566799 6.811236 4.543508 8.890950 34 Te 5.341383 6.380599 4.543074 6.349260 6.383945 11 12 13 14 15 11 Te 0.000000 12 Te 5.273965 0.000000 13 H 6.258665 3.715934 0.000000 14 Te 4.960809 5.024428 3.697735 0.000000 15 H 6.452435 4.447645 1.792001 4.994550 0.000000 16 Te 5.296982 7.477065 10.006674 8.108065 10.757393 17 H 8.642494 7.100997 3.466974 4.755285 4.047419 18 Te 5.247437 8.905003 9.836206 6.703460 10.694058 19 Cd 2.882147 7.246426 7.598124 4.856838 8.163106 20 Cd 2.873314 5.473928 7.878783 6.701351 8.290469 21 Te 8.905178 5.262491 7.026192 6.761867 8.578203 22 Te 7.475256 5.263757 8.611082 8.125144 9.655014 23 Te 7.680426 9.166376 8.513986 4.887063 9.857617 24 Te 9.088761 7.627342 6.936591 4.824772 8.688924 25 Cd 5.467811 2.875325 6.506156 6.749370 7.185731 26 Cd 7.248454 2.880155 4.193590 4.974631 5.665317 27 Cd 7.566215 5.667479 4.068071 2.871827 5.795993 28 Cd 5.722360 7.651748 6.412979 2.875683 7.445873 29 Cd 6.120629 6.105946 9.369811 8.390620 10.136921 30 Cd 6.222844 9.276153 9.183872 5.578778 10.203975 31 Te 5.116579 5.121250 8.414744 8.344175 8.677779 32 Te 5.284484 9.034180 8.194451 5.063017 8.774832 33 Cd 9.224768 6.185444 6.334693 5.590209 8.100832 34 Te 8.965375 5.220362 4.161694 5.120825 5.795655 16 17 18 19 20 16 Te 0.000000 17 H 12.610568 0.000000 18 Te 4.489945 11.343015 0.000000 19 Cd 5.421257 9.129185 2.957793 0.000000 20 Cd 2.949319 10.718525 5.299483 4.459656 0.000000 21 Te 8.496796 9.107500 9.800363 9.526270 8.289546 22 Te 5.311187 11.573169 8.499760 8.585291 5.528827 23 Te 8.591380 8.549705 5.354407 5.574733 8.745455 24 Te 9.945028 7.020120 8.644331 8.343145 9.762560 25 Cd 5.519879 9.802274 8.283416 7.377463 4.108705 26 Cd 8.570876 6.714555 9.539158 8.385441 7.367653 27 Cd 9.835664 4.318965 8.807008 7.522608 8.780075 28 Cd 8.425308 6.504866 5.461952 4.069388 7.599056 29 Cd 2.866416 12.387608 6.930014 7.204010 3.488019 30 Cd 6.944101 9.841738 2.854040 3.527874 7.213209 31 Te 4.543312 11.707780 8.046004 7.256514 2.901459 32 Te 8.146538 8.565635 4.499945 2.917462 7.337821 33 Cd 9.778852 7.354021 9.780561 9.309822 9.410109 34 Te 10.936138 5.066304 10.933631 9.633558 9.736214 21 22 23 24 25 21 Te 0.000000 22 Te 4.492242 0.000000 23 Te 8.632521 9.937068 0.000000 24 Te 5.353568 8.603373 4.691445 0.000000 25 Cd 5.358983 2.948915 9.816324 8.754831 0.000000 26 Cd 2.939616 5.357959 8.426335 5.558276 4.462702 27 Cd 5.506846 8.429135 5.664320 2.952897 7.598930 28 Cd 8.788200 9.828084 2.939124 5.531346 8.836469 29 Cd 6.935099 2.869057 9.885443 9.891899 3.471422 30 Cd 9.779288 9.781447 2.882850 7.081293 9.443896 31 Te 8.083944 4.558583 11.034130 11.015231 2.887633 32 Te 10.935253 10.957966 4.619594 8.247079 9.790432 33 Cd 2.859113 6.946482 7.083881 2.875454 7.235409 34 Te 4.515479 8.107958 8.339021 4.605945 7.320139 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.100318 0.000000 28 Cd 7.599904 4.830573 0.000000 29 Cd 7.167715 9.570724 9.573327 0.000000 30 Cd 9.367457 7.428772 3.393913 8.899105 0.000000 31 Te 7.248844 9.875201 9.909016 2.975841 9.896515 32 Te 9.696744 7.537208 2.848978 9.940561 3.007244 33 Cd 3.502748 3.425168 7.368324 8.898480 8.927332 34 Te 2.913416 2.851949 7.567104 9.905343 9.993979 31 32 33 34 31 Te 0.000000 32 Te 10.049166 0.000000 33 Cd 9.894891 9.950814 0.000000 34 Te 10.009153 10.127173 3.007020 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.142371 -0.265286 3.029463 2 16 0 -1.653127 0.598256 4.901344 3 52 0 0.292710 0.151027 -3.411202 4 6 0 -2.851716 -0.867088 5.151705 5 48 0 2.555234 1.468724 -2.190364 6 6 0 -4.225410 -0.370636 5.530921 7 48 0 0.368143 -2.585534 -2.506415 8 8 0 -5.012637 -0.111266 4.407741 9 48 0 -2.174255 1.395988 -2.496935 10 8 0 -4.656452 -0.202478 6.678044 11 52 0 2.495101 1.471614 3.040425 12 52 0 0.013447 -3.168520 2.686511 13 1 0 -2.900213 -1.464545 4.240608 14 52 0 -2.287170 1.198975 1.750009 15 1 0 -2.447232 -1.460792 5.974409 16 52 0 5.128975 0.407598 -1.430435 17 1 0 -5.896312 0.221624 4.687969 18 52 0 2.784594 4.236835 -1.409895 19 48 0 1.849185 3.712284 1.346624 20 48 0 4.291262 -0.019264 1.365008 21 52 0 -1.874906 -4.359001 -2.079062 22 52 0 2.605083 -4.253619 -1.764682 23 52 0 -2.530059 4.248604 -2.061048 24 52 0 -4.779133 0.135390 -2.242150 25 48 0 2.371337 -3.642899 1.110816 26 48 0 -2.078407 -3.674186 0.772421 27 48 0 -4.454377 -0.334488 0.654977 28 48 0 -2.182885 3.924704 0.839471 29 48 0 4.714547 -2.413382 -1.136053 30 48 0 0.095727 5.190656 -1.333991 31 52 0 5.042633 -2.788125 1.797812 32 52 0 -0.175152 5.797960 1.598810 33 48 0 -4.151745 -2.644112 -1.856164 34 52 0 -4.929688 -3.124236 1.008527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112809 0.0110752 0.0082754 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3265.1312897083 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12167 LenP2D= 30001. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.135173151 A.U. after 13 cycles Convg = 0.4640D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12167 LenP2D= 30001. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000715912 0.000027984 -0.000198713 2 16 0.000485397 -0.000240035 0.000563627 3 52 -0.000078520 0.000001963 -0.000191588 4 6 -0.001329277 0.000521052 -0.000766027 5 48 -0.000118883 -0.000044779 0.000283885 6 6 0.000167813 0.000095366 0.000469811 7 48 -0.000026797 0.000146611 -0.000040656 8 8 0.000098959 -0.000040200 0.000168603 9 48 0.000375956 0.000273948 -0.000198042 10 8 0.000006839 0.000000507 -0.000336270 11 52 -0.000120019 0.000047711 0.000343847 12 52 -0.000145953 0.000000640 -0.000026714 13 1 0.000150213 0.000020613 0.000174987 14 52 -0.000088954 -0.000381263 0.000545172 15 1 0.000116136 -0.000089260 -0.000006837 16 52 0.000097136 -0.000371361 -0.000174480 17 1 -0.000125892 -0.000115675 -0.000108554 18 52 0.000054278 0.000348491 0.000094334 19 48 -0.000074841 -0.000493761 -0.000211479 20 48 -0.000059717 0.000453298 0.000043647 21 52 0.000019671 0.000103131 0.000385568 22 52 -0.000142901 -0.000021033 -0.000067829 23 52 -0.000344823 -0.000102425 -0.000403166 24 52 -0.000076594 -0.000499917 -0.000040455 25 48 -0.000032048 -0.000065105 0.000120189 26 48 0.000078527 -0.000231845 -0.000397044 27 48 0.000171203 0.000296560 0.000017040 28 48 -0.000136503 -0.000291194 0.000543039 29 48 0.000126329 0.000125834 -0.000095310 30 48 0.000285309 -0.000040698 -0.000042967 31 52 0.000095925 -0.000066494 0.000008132 32 52 0.000235150 0.000240076 -0.000231900 33 48 -0.000134320 0.000217701 -0.000069837 34 52 -0.000244716 0.000173559 -0.000154015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329277 RMS 0.000282436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001074660 RMS 0.000132957 Search for a local minimum. Step number 57 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 DE= -5.69D-06 DEPred=-7.68D-06 R= 7.41D-01 SS= 1.41D+00 RLast= 1.57D-01 DXNew= 2.5227D+00 4.7151D-01 Trust test= 7.41D-01 RLast= 1.57D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 0 1 0 0 1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00043 0.00177 0.00242 0.00456 0.00601 Eigenvalues --- 0.00746 0.01009 0.01082 0.01201 0.01405 Eigenvalues --- 0.01444 0.01671 0.01751 0.01793 0.01939 Eigenvalues --- 0.02039 0.02280 0.02564 0.02686 0.02914 Eigenvalues --- 0.03768 0.03959 0.04094 0.04365 0.04545 Eigenvalues --- 0.04868 0.05076 0.05671 0.05708 0.05955 Eigenvalues --- 0.06130 0.06199 0.06314 0.06408 0.06467 Eigenvalues --- 0.06589 0.06697 0.06783 0.06865 0.06900 Eigenvalues --- 0.07044 0.07078 0.07172 0.07263 0.07329 Eigenvalues --- 0.07447 0.07576 0.07608 0.07633 0.07670 Eigenvalues --- 0.07742 0.07836 0.07901 0.08000 0.08159 Eigenvalues --- 0.08341 0.08372 0.08376 0.08655 0.08715 Eigenvalues --- 0.08911 0.08952 0.09359 0.09607 0.10140 Eigenvalues --- 0.10225 0.10362 0.10802 0.11089 0.11633 Eigenvalues --- 0.12045 0.12515 0.12617 0.13206 0.13510 Eigenvalues --- 0.14292 0.14393 0.14831 0.15168 0.15841 Eigenvalues --- 0.16520 0.16798 0.17396 0.17888 0.19692 Eigenvalues --- 0.21021 0.23193 0.23736 0.27005 0.29634 Eigenvalues --- 0.33086 0.37399 0.38392 0.44573 0.55752 Eigenvalues --- 0.85829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-1.58665900D-05. DidBck=F Rises=F RFO-DIIS coefs: -0.65876 1.88546 3.05611 -4.30637 1.02355 Iteration 1 RMS(Cart)= 0.01549897 RMS(Int)= 0.00046614 Iteration 2 RMS(Cart)= 0.00014447 RMS(Int)= 0.00046053 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00046053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.16606 -0.00011 -0.00280 -0.00245 -0.00525 5.16081 R2 12.19980 -0.00023 0.00097 0.00066 0.00149 12.20129 R3 5.52637 -0.00011 0.00127 -0.00024 0.00111 5.52748 R4 5.52983 0.00002 0.00279 -0.00515 -0.00247 5.52737 R5 5.88058 0.00028 0.00001 0.00300 0.00399 5.88457 R6 3.60860 0.00107 0.00062 0.00105 0.00167 3.61027 R7 5.45924 -0.00015 -0.00052 0.00059 -0.00013 5.45912 R8 5.44854 0.00008 -0.00030 -0.00141 -0.00182 5.44673 R9 5.50028 0.00000 -0.00027 0.00182 0.00131 5.50159 R10 2.85174 -0.00014 -0.00059 -0.00069 -0.00128 2.85046 R11 2.06093 0.00007 0.00012 -0.00020 -0.00008 2.06085 R12 2.06399 -0.00004 -0.00007 -0.00028 -0.00035 2.06363 R13 5.45330 -0.00006 -0.00050 0.00183 0.00128 5.45458 R14 5.45217 -0.00007 -0.00038 0.00197 0.00148 5.45365 R15 2.63787 0.00014 -0.00053 0.00092 0.00038 2.63825 R16 2.33744 0.00033 -0.00046 0.00052 0.00006 2.33749 R17 5.46359 -0.00003 -0.00035 0.00176 0.00132 5.46491 R18 5.45623 -0.00002 -0.00057 0.00212 0.00148 5.45771 R19 1.86138 0.00020 -0.00019 0.00011 -0.00008 1.86130 R20 5.49453 0.00017 0.00027 0.00239 0.00215 5.49668 R21 5.48978 0.00017 0.00002 0.00312 0.00265 5.49243 R22 5.44647 0.00006 0.00030 0.00137 0.00133 5.44780 R23 5.42978 0.00003 0.00020 0.00085 0.00101 5.43078 R24 5.43358 0.00009 -0.00017 0.00103 0.00096 5.43454 R25 5.44270 -0.00005 -0.00008 -0.00028 -0.00072 5.44198 R26 5.42697 -0.00001 -0.00191 0.00168 0.00080 5.42777 R27 5.43425 0.00007 -0.00071 0.00076 0.00090 5.43515 R28 5.57340 -0.00009 -0.00011 -0.00020 -0.00034 5.57306 R29 5.41674 0.00016 0.00062 -0.00001 0.00066 5.41740 R30 5.58942 0.00006 0.00039 0.00085 0.00122 5.59063 R31 5.39335 0.00015 0.00113 -0.00028 0.00062 5.39398 R32 5.51320 -0.00020 0.00059 -0.00101 -0.00053 5.51267 R33 5.48296 -0.00017 -0.00089 0.00215 0.00126 5.48422 R34 5.55507 0.00030 0.00071 0.00032 0.00096 5.55603 R35 5.40294 0.00008 0.00102 -0.00024 0.00056 5.40350 R36 5.57264 -0.00007 -0.00003 0.00043 0.00041 5.57306 R37 5.42173 0.00018 0.00088 -0.00056 0.00036 5.42209 R38 5.55414 -0.00046 -0.00098 -0.00060 -0.00147 5.55267 R39 5.44780 0.00037 0.00165 -0.00148 -0.00008 5.44772 R40 5.58017 -0.00004 0.00061 -0.00070 0.00036 5.58053 R41 5.43382 0.00030 0.00060 0.00181 0.00213 5.43595 R42 5.45684 0.00009 0.00066 -0.00212 -0.00151 5.45533 R43 5.50556 -0.00004 0.00049 -0.00077 -0.00042 5.50514 R44 5.38940 0.00018 -0.00051 0.00020 0.00011 5.38952 R45 5.38379 0.00017 0.00128 -0.00348 -0.00193 5.38185 A1 2.31589 -0.00020 0.00421 -0.02063 -0.01648 2.29941 A2 1.91581 0.00024 0.00236 0.00073 0.00201 1.91783 A3 1.94411 -0.00017 -0.00085 0.00369 0.00327 1.94739 A4 1.18113 -0.00014 0.00117 -0.00159 -0.00091 1.18022 A5 1.51748 -0.00001 -0.00066 0.00020 -0.00074 1.51673 A6 1.51886 0.00004 -0.00156 0.00251 0.00095 1.51980 A7 1.13476 -0.00005 0.00276 -0.01904 -0.01557 1.11919 A8 2.24610 0.00002 -0.00185 0.00701 0.00466 2.25076 A9 1.92856 -0.00004 0.00154 -0.00972 -0.00791 1.92065 A10 1.96520 0.00001 0.00028 -0.00432 -0.00383 1.96137 A11 1.83343 0.00022 -0.00088 0.00261 0.00173 1.83516 A12 1.18753 -0.00001 0.00114 0.00123 0.00250 1.19003 A13 1.18784 -0.00001 0.00171 -0.00186 -0.00011 1.18772 A14 1.26030 -0.00005 0.00035 0.00246 0.00243 1.26273 A15 1.85440 -0.00002 0.00143 -0.00021 0.00127 1.85567 A16 1.91342 -0.00008 0.00065 0.00221 0.00274 1.91616 A17 1.90665 0.00003 0.00121 -0.00005 0.00101 1.90765 A18 1.93035 -0.00018 -0.00028 -0.00018 -0.00046 1.92990 A19 1.91640 -0.00016 -0.00043 -0.00004 -0.00047 1.91593 A20 1.85816 0.00002 0.00010 0.00001 0.00010 1.85827 A21 1.92802 0.00018 -0.00007 0.00138 0.00131 1.92933 A22 1.90356 0.00011 -0.00014 -0.00078 -0.00093 1.90263 A23 1.92618 0.00002 0.00084 -0.00045 0.00039 1.92657 A24 2.26798 0.00007 -0.00037 0.00035 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-0.00020 -0.40099 D156 -0.21302 0.00001 0.00457 -0.01105 -0.00638 -0.21940 D157 -1.76603 0.00006 0.00369 -0.00738 -0.00353 -1.76957 D158 -1.20390 -0.00003 -0.00049 -0.00307 -0.00359 -1.20749 D159 1.64372 0.00001 0.00047 -0.00266 -0.00222 1.64150 D160 1.28868 0.00008 -0.00024 0.00797 0.00701 1.29569 D161 -1.66660 0.00003 0.00014 0.00237 0.00193 -1.66467 D162 -0.69533 -0.00003 -0.00481 0.02263 0.01674 -0.67859 D163 1.62796 0.00010 -0.00018 -0.00104 -0.00107 1.62690 D164 0.71604 0.00013 0.00611 -0.02261 -0.01555 0.70049 D165 -1.65049 0.00013 0.00138 -0.00323 -0.00192 -1.65241 Item Value Threshold Converged? Maximum Force 0.001075 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.100731 0.001800 NO RMS Displacement 0.015575 0.001200 NO Predicted change in Energy=-3.481479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.652040 0.966810 0.400211 2 16 0 0.996516 -0.357170 -1.896666 3 52 0 0.454462 -0.342425 6.608267 4 6 0 -0.677189 0.386048 -2.440945 5 48 0 3.288939 -0.244452 6.059141 6 6 0 -1.498293 -0.641322 -3.179568 7 48 0 -0.611907 2.217278 5.821926 8 8 0 -2.286669 -1.400879 -2.313174 9 48 0 -0.787481 -2.434521 5.009368 10 8 0 -1.516516 -0.827365 -4.402308 11 52 0 4.478930 0.543014 1.020547 12 52 0 0.033428 3.377638 0.751454 13 1 0 -1.218780 0.753626 -1.568665 14 52 0 0.036023 -1.637054 0.952725 15 1 0 -0.444324 1.209763 -3.119024 16 52 0 5.103901 1.999878 6.079771 17 1 0 -2.803059 -2.063611 -2.827244 18 52 0 5.026378 -2.425443 5.315313 19 48 0 4.631834 -1.973665 2.418319 20 48 0 4.854265 2.412860 3.170383 21 52 0 -3.262029 2.783077 4.812057 22 52 0 0.618362 4.829850 5.777193 23 52 0 0.421172 -5.018499 4.441180 24 52 0 -3.532571 -2.512547 4.057557 25 48 0 1.405826 4.638724 2.941569 26 48 0 -2.417890 2.535770 2.006597 27 48 0 -2.800846 -1.501373 1.381209 28 48 0 1.239742 -4.119296 1.766250 29 48 0 3.439489 4.308322 5.734564 30 48 0 3.256395 -4.497459 4.465999 31 52 0 4.227743 5.242520 3.019277 32 52 0 4.021481 -4.695128 1.563305 33 48 0 -4.274379 0.263172 3.916815 34 52 0 -4.479994 0.764860 0.958598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.730985 0.000000 3 Te 6.456644 8.522202 0.000000 4 C 3.719511 1.910471 9.148746 0.000000 5 Cd 6.014157 8.280264 2.888840 9.401019 0.000000 6 C 5.032445 2.819690 9.985204 1.508398 10.412917 7 Cd 6.007006 8.294062 2.882283 8.463611 4.618764 8 O 5.336838 3.470174 9.392882 2.408289 10.125235 9 Cd 6.226126 7.429087 2.911317 7.967116 4.745063 10 O 6.026857 3.579757 11.196102 2.454340 11.527103 11 Te 2.925017 4.631163 6.942835 6.212256 5.236756 12 Te 2.924957 4.678554 6.951144 4.432381 7.203432 13 H 3.487624 2.499798 8.418033 1.090554 8.916227 14 Te 3.113983 3.267978 5.816898 4.014799 6.212591 15 H 4.103509 2.454681 9.891274 1.092027 10.014525 16 Te 6.726067 9.276304 5.232874 10.422478 2.886439 17 H 6.280751 4.267867 10.129304 3.266402 10.926556 18 Te 6.859429 8.516465 5.187785 10.029690 2.885949 19 Cd 4.647399 5.869214 6.137348 7.574061 4.248427 20 Cd 4.474277 6.944802 6.226468 8.135844 4.225692 21 Te 6.849182 8.544198 5.177590 8.064315 7.323683 22 Te 6.701008 9.270183 5.241181 9.432053 5.741082 23 Te 7.325871 7.888428 5.153935 8.819250 5.799432 24 Te 7.236179 7.785309 5.206917 7.667176 7.462144 25 Cd 4.472369 6.966708 6.257924 7.169077 6.091862 26 Cd 4.648273 5.938243 6.140829 5.237555 7.531310 27 Cd 5.184832 5.145253 6.265966 4.762472 7.781284 28 Cd 5.282473 5.256396 6.190844 6.455481 6.135352 29 Cd 6.543394 9.272033 5.594925 9.958425 4.566811 30 Cd 6.997344 7.920388 5.450179 9.328859 4.541721 31 Te 5.636972 8.121813 7.636105 8.801006 6.342633 32 Te 6.246965 6.319785 7.557863 7.995615 6.368491 33 Cd 6.927053 7.871704 5.474724 7.305887 7.877247 34 Te 6.160716 6.277232 7.582460 5.114853 9.348292 6 7 8 9 10 6 C 0.000000 7 Cd 9.485998 0.000000 8 O 1.396102 9.059566 0.000000 9 Cd 8.413055 4.725495 7.545569 0.000000 10 O 1.236947 10.706219 2.299246 9.575704 0.000000 11 Te 7.400730 7.195347 7.788822 7.246482 8.199431 12 Te 5.826761 5.241429 6.132619 7.251546 6.829762 13 H 2.149190 7.558531 2.517255 7.322623 3.258484 14 Te 4.519010 6.243781 4.014571 4.215503 5.634036 15 H 2.130970 8.999097 3.295312 8.914557 2.635584 16 Te 11.674770 5.725750 11.688763 7.451042 12.716022 17 H 1.962003 9.896227 0.984958 8.100162 2.379984 18 Te 10.858979 7.321323 10.617165 5.821911 11.823514 19 Cd 8.407730 7.526311 8.401237 6.024525 9.254035 20 Cd 9.487091 6.078484 9.777880 7.662132 10.413048 21 Te 8.871490 2.891904 8.320200 5.778031 10.049210 22 Te 10.706891 2.888096 10.616743 7.438887 11.839934 23 Te 8.995544 7.438426 8.126554 2.908715 9.976348 24 Te 7.746983 5.832197 6.585916 2.906467 8.858534 25 Cd 8.589593 4.269790 8.816102 7.688770 9.609930 26 Cd 6.151088 4.233172 5.845926 6.031472 7.293643 27 Cd 4.820479 6.191913 3.731346 4.252992 5.962622 28 Cd 6.637338 7.747857 6.038797 4.179225 7.515643 29 Cd 11.328831 4.560034 11.408328 7.991190 12.397316 30 Cd 9.794465 7.867019 9.288248 4.572078 10.719009 31 Te 10.287505 6.358391 10.724147 9.383490 11.176759 32 Te 8.330432 9.348021 8.103822 6.333389 9.012078 33 Cd 7.673553 4.567459 6.747801 4.541991 8.831924 34 Te 5.290775 6.381502 4.495063 6.346608 6.329036 11 12 13 14 15 11 Te 0.000000 12 Te 5.279204 0.000000 13 H 6.261970 3.719733 0.000000 14 Te 4.949416 5.018730 3.694224 0.000000 15 H 6.466763 4.461897 1.792054 4.991417 0.000000 16 Te 5.301772 7.483240 10.001399 8.074481 10.771486 17 H 8.638713 7.103516 3.468543 4.746632 4.045213 18 Te 5.249424 8.912582 9.823320 6.675130 10.690245 19 Cd 2.882849 7.249842 7.587083 4.835571 8.158661 20 Cd 2.873847 5.479277 7.879943 6.673474 8.311385 21 Te 8.905946 5.263272 7.000510 6.731206 8.562524 22 Te 7.477074 5.263945 8.599553 8.089218 9.663178 23 Te 7.687429 9.179300 8.492649 4.873584 9.833464 24 Te 9.096374 7.638124 6.904772 4.810543 8.654257 25 Cd 5.468925 2.875834 6.505748 6.724378 7.204972 26 Cd 7.246343 2.879772 4.170899 4.954270 5.650244 27 Cd 7.569990 5.677540 4.036052 2.872253 5.758086 28 Cd 5.725867 7.660876 6.396198 2.876159 7.422995 29 Cd 6.122086 6.107275 9.363358 8.354463 10.152393 30 Cd 6.226725 9.284531 9.166147 5.558400 10.188242 31 Te 5.113059 5.119871 8.418075 8.316831 8.704601 32 Te 5.286017 9.040643 8.182816 5.060484 8.759872 33 Cd 9.224267 6.186810 6.298231 5.565632 8.066498 34 Te 8.961884 5.219243 4.125857 5.115040 5.754266 16 17 18 19 20 16 Te 0.000000 17 H 12.584390 0.000000 18 Te 4.491533 11.301869 0.000000 19 Cd 5.423847 9.099541 2.958436 0.000000 20 Cd 2.949137 10.707238 5.295236 4.456083 0.000000 21 Te 8.497604 9.058695 9.802022 9.522061 8.288931 22 Te 5.312284 11.543928 8.501954 8.583578 5.529934 23 Te 8.594797 8.482748 5.356862 5.576078 8.745989 24 Te 9.951883 6.937882 8.651309 8.344758 9.766561 25 Cd 5.521556 9.793632 8.285259 7.375948 4.110786 26 Cd 8.570604 6.683464 9.538258 8.378730 7.365713 27 Cd 9.839729 4.245845 8.808888 7.519533 8.781975 28 Cd 8.425110 6.455252 5.459267 4.066351 7.596409 29 Cd 2.866766 12.364284 6.930915 7.202953 3.488465 30 Cd 6.944993 9.789382 2.854369 3.529074 7.210015 31 Te 4.544118 11.704424 8.044082 7.252432 2.902127 32 Te 8.148202 8.530894 4.498760 2.917180 7.334829 33 Cd 9.779911 7.284301 9.782052 9.304276 9.408000 34 Te 10.936303 5.014475 10.932983 9.625783 9.733257 21 22 23 24 25 21 Te 0.000000 22 Te 4.492015 0.000000 23 Te 8.635283 9.940513 0.000000 24 Te 5.355940 8.608030 4.696706 0.000000 25 Cd 5.360132 2.949134 9.822441 8.762070 0.000000 26 Cd 2.940125 5.357146 8.429380 5.561875 4.462890 27 Cd 5.508168 8.432085 5.667009 2.953088 7.604710 28 Cd 8.785535 9.826546 2.938345 5.532332 8.838093 29 Cd 6.934532 2.869245 9.888006 9.896779 3.470702 30 Cd 9.778334 9.781470 2.882809 7.084967 9.445546 31 Te 8.084528 4.561143 11.036317 11.020052 2.886836 32 Te 10.932861 10.957339 4.620493 8.249161 9.790917 33 Cd 2.859411 6.946544 7.086552 2.876579 7.236110 34 Te 4.517276 8.107789 8.342485 4.608965 7.319964 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.103205 0.000000 28 Cd 7.597759 4.829920 0.000000 29 Cd 7.165791 9.573194 9.571371 0.000000 30 Cd 9.365494 7.428501 3.390950 8.898571 0.000000 31 Te 7.246823 9.877471 9.906656 2.977726 9.894631 32 Te 9.692672 7.535077 2.847954 9.939830 3.008332 33 Cd 3.501455 3.422604 7.364543 8.897821 8.926241 34 Te 2.913194 2.852009 7.564566 9.903746 9.992276 31 32 33 34 31 Te 0.000000 32 Te 10.045857 0.000000 33 Cd 9.893713 9.947113 0.000000 34 Te 10.006024 10.121868 3.007493 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.154604 -0.276976 3.036339 2 16 0 -1.663678 0.588823 4.880931 3 52 0 0.284726 0.157687 -3.404343 4 6 0 -2.866123 -0.876026 5.122270 5 48 0 2.545908 1.486043 -2.192764 6 6 0 -4.244399 -0.377318 5.478511 7 48 0 0.377378 -2.579861 -2.507235 8 8 0 -5.017279 -0.123299 4.343948 9 48 0 -2.189048 1.387926 -2.486345 10 8 0 -4.691526 -0.203204 6.618599 11 52 0 2.492975 1.480207 3.043722 12 52 0 0.035754 -3.178761 2.688647 13 1 0 -2.900182 -1.478889 4.214138 14 52 0 -2.267182 1.174597 1.723031 15 1 0 -2.474417 -1.464206 5.954818 16 52 0 5.126056 0.435179 -1.437749 17 1 0 -5.905855 0.205648 4.612964 18 52 0 2.761809 4.253965 -1.404924 19 48 0 1.829073 3.717216 1.350843 20 48 0 4.292703 0.004111 1.358160 21 52 0 -1.856010 -4.365975 -2.077252 22 52 0 2.623746 -4.238988 -1.770876 23 52 0 -2.555559 4.240895 -2.054068 24 52 0 -4.788706 0.112964 -2.233758 25 48 0 2.393669 -3.633019 1.106147 26 48 0 -2.056672 -3.683672 0.775560 27 48 0 -4.454288 -0.355763 0.662652 28 48 0 -2.200873 3.912408 0.844236 29 48 0 4.724608 -2.388087 -1.143885 30 48 0 0.067097 5.192042 -1.327720 31 52 0 5.059068 -2.761273 1.791370 32 52 0 -0.203653 5.793792 1.607353 33 48 0 -4.141208 -2.662848 -1.846045 34 52 0 -4.909730 -3.148300 1.020787 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112964 0.0110863 0.0082740 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3267.6884087049 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12169 LenP2D= 30028. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.135233259 A.U. after 12 cycles Convg = 0.7377D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12169 LenP2D= 30028. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000787362 0.000023946 -0.000115380 2 16 0.000386431 -0.000190704 0.000377293 3 52 -0.000082279 -0.000033406 -0.000103255 4 6 -0.000993166 0.000492008 -0.000487042 5 48 -0.000091574 -0.000058651 0.000202656 6 6 0.000172915 0.000108130 0.000075020 7 48 -0.000054105 0.000218294 -0.000100481 8 8 -0.000107153 -0.000137323 0.000415504 9 48 0.000379497 0.000279165 -0.000266978 10 8 -0.000045090 -0.000002239 -0.000270285 11 52 -0.000125350 0.000079921 0.000418856 12 52 -0.000076671 0.000050880 -0.000035172 13 1 0.000097070 0.000039767 0.000142708 14 52 -0.000078884 -0.000476026 0.000691508 15 1 0.000176108 0.000016636 -0.000015491 16 52 0.000050160 -0.000406683 -0.000202935 17 1 -0.000124083 -0.000247564 -0.000126670 18 52 -0.000037207 0.000401825 0.000094615 19 48 -0.000058152 -0.000460747 -0.000228640 20 48 -0.000058884 0.000492199 -0.000018316 21 52 0.000064114 0.000038742 0.000323106 22 52 -0.000095015 -0.000065061 -0.000081609 23 52 -0.000390998 -0.000096626 -0.000339327 24 52 -0.000042775 -0.000426554 -0.000035861 25 48 -0.000100232 -0.000076564 0.000093200 26 48 0.000051714 -0.000196056 -0.000352550 27 48 0.000191226 0.000371141 -0.000133387 28 48 -0.000175040 -0.000292333 0.000480175 29 48 0.000147734 0.000142799 -0.000174513 30 48 0.000335663 -0.000024246 -0.000031607 31 52 0.000088032 -0.000101035 0.000156335 32 52 0.000262447 0.000202477 -0.000249678 33 48 -0.000153904 0.000172979 -0.000022796 34 52 -0.000299911 0.000160910 -0.000079002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993166 RMS 0.000262824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000908806 RMS 0.000143646 Search for a local minimum. Step number 58 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 58 DE= -6.01D-05 DEPred=-3.48D-05 R= 1.73D+00 SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.5227D+00 3.6520D-01 Trust test= 1.73D+00 RLast= 1.22D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 1 0 0 1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- -0.00160 0.00023 0.00171 0.00276 0.00535 Eigenvalues --- 0.00630 0.00871 0.01015 0.01083 0.01241 Eigenvalues --- 0.01397 0.01489 0.01674 0.01747 0.01874 Eigenvalues --- 0.02021 0.02246 0.02542 0.02649 0.02740 Eigenvalues --- 0.03068 0.03816 0.03954 0.04101 0.04449 Eigenvalues --- 0.04677 0.04973 0.05449 0.05737 0.05789 Eigenvalues --- 0.05976 0.06166 0.06240 0.06301 0.06467 Eigenvalues --- 0.06498 0.06654 0.06735 0.06846 0.06890 Eigenvalues --- 0.07013 0.07074 0.07093 0.07201 0.07267 Eigenvalues --- 0.07427 0.07468 0.07562 0.07618 0.07668 Eigenvalues --- 0.07692 0.07808 0.07861 0.07921 0.08092 Eigenvalues --- 0.08303 0.08336 0.08369 0.08566 0.08680 Eigenvalues --- 0.08880 0.08948 0.09084 0.09537 0.09678 Eigenvalues --- 0.10210 0.10399 0.10792 0.10943 0.11386 Eigenvalues --- 0.11624 0.12297 0.12658 0.13222 0.13490 Eigenvalues --- 0.14335 0.14425 0.14704 0.15113 0.15665 Eigenvalues --- 0.16545 0.16812 0.17091 0.17878 0.19648 Eigenvalues --- 0.20784 0.22754 0.23440 0.26485 0.28700 Eigenvalues --- 0.32941 0.37395 0.38380 0.43588 0.55478 Eigenvalues --- 0.85653 Use linear search instead of GDIIS. RFO step: Lambda=-1.60454745D-03 EMin=-1.60428817D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 7.65D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.18D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09482480 RMS(Int)= 0.00242089 Iteration 2 RMS(Cart)= 0.00514773 RMS(Int)= 0.00112834 Iteration 3 RMS(Cart)= 0.00000677 RMS(Int)= 0.00112834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16081 -0.00003 0.00000 0.01926 0.01926 5.18007 R2 12.20129 -0.00026 0.00000 -0.01916 -0.01959 12.18170 R3 5.52748 -0.00014 0.00000 0.00785 0.00798 5.53546 R4 5.52737 0.00008 0.00000 -0.02957 -0.02989 5.49748 R5 5.88457 0.00033 0.00000 -0.02346 -0.02095 5.86362 R6 3.61027 0.00091 0.00000 -0.02196 -0.02196 3.58830 R7 5.45912 -0.00018 0.00000 0.00269 0.00227 5.46139 R8 5.44673 0.00010 0.00000 -0.00730 -0.00751 5.43921 R9 5.50159 0.00000 0.00000 0.00941 0.00895 5.51054 R10 2.85046 0.00020 0.00000 0.00960 0.00960 2.86006 R11 2.06085 0.00008 0.00000 0.00030 0.00030 2.06115 R12 2.06363 0.00006 0.00000 0.00227 0.00227 2.06590 R13 5.45458 -0.00010 0.00000 0.00104 0.00093 5.45551 R14 5.45365 -0.00015 0.00000 -0.00430 -0.00436 5.44929 R15 2.63825 0.00052 0.00000 0.01279 0.01279 2.65104 R16 2.33749 0.00027 0.00000 -0.00173 -0.00173 2.33576 R17 5.46491 -0.00007 0.00000 0.00335 0.00328 5.46819 R18 5.45771 -0.00006 0.00000 0.00507 0.00485 5.46256 R19 1.86130 0.00030 0.00000 0.00129 0.00129 1.86259 R20 5.49668 0.00016 0.00000 -0.00816 -0.00924 5.48744 R21 5.49243 0.00014 0.00000 -0.00641 -0.00749 5.48494 R22 5.44780 0.00004 0.00000 0.00104 -0.00008 5.44771 R23 5.43078 0.00000 0.00000 -0.00408 -0.00419 5.42659 R24 5.43454 0.00006 0.00000 0.00095 0.00123 5.43577 R25 5.44198 -0.00001 0.00000 0.01304 0.01194 5.45392 R26 5.42777 0.00001 0.00000 0.01782 0.02013 5.44790 R27 5.43515 0.00004 0.00000 -0.00243 -0.00059 5.43457 R28 5.57306 -0.00016 0.00000 -0.00352 -0.00357 5.56949 R29 5.41740 0.00015 0.00000 -0.01290 -0.01273 5.40467 R30 5.59063 0.00004 0.00000 -0.00411 -0.00425 5.58639 R31 5.39398 0.00012 0.00000 -0.01012 -0.01074 5.38323 R32 5.51267 -0.00016 0.00000 0.01815 0.01807 5.53074 R33 5.48422 -0.00021 0.00000 0.01545 0.01545 5.49968 R34 5.55603 0.00024 0.00000 -0.02792 -0.02817 5.52786 R35 5.40350 0.00005 0.00000 -0.01034 -0.01095 5.39255 R36 5.57306 -0.00014 0.00000 -0.00119 -0.00117 5.57188 R37 5.42209 0.00017 0.00000 -0.01497 -0.01485 5.40724 R38 5.55267 -0.00044 0.00000 0.03418 0.03451 5.58718 R39 5.44772 0.00040 0.00000 -0.02159 -0.02226 5.42546 R40 5.58053 0.00000 0.00000 0.00657 0.00787 5.58839 R41 5.43595 0.00024 0.00000 -0.01921 -0.01999 5.41596 R42 5.45533 0.00010 0.00000 -0.00712 -0.00720 5.44813 R43 5.50514 -0.00002 0.00000 0.00483 0.00474 5.50988 R44 5.38952 0.00018 0.00000 -0.00698 -0.00607 5.38345 R45 5.38185 0.00020 0.00000 -0.01634 -0.01580 5.36605 A1 2.29941 -0.00026 0.00000 -0.06229 -0.06337 2.23604 A2 1.91783 0.00026 0.00000 -0.05509 -0.05727 1.86055 A3 1.94739 -0.00015 0.00000 0.03973 0.04147 1.98886 A4 1.18022 -0.00020 0.00000 -0.00187 -0.00280 1.17742 A5 1.51673 0.00002 0.00000 0.01277 0.01194 1.52868 A6 1.51980 0.00004 0.00000 0.02563 0.02573 1.54553 A7 1.11919 -0.00005 0.00000 -0.06044 -0.05917 1.06002 A8 2.25076 0.00000 0.00000 0.03308 0.03222 2.28298 A9 1.92065 -0.00001 0.00000 -0.02796 -0.02705 1.89360 A10 1.96137 0.00002 0.00000 -0.00887 -0.00794 1.95343 A11 1.83516 0.00005 0.00000 0.00215 0.00215 1.83731 A12 1.19003 -0.00004 0.00000 -0.01598 -0.01566 1.17436 A13 1.18772 -0.00001 0.00000 -0.01848 -0.01844 1.16928 A14 1.26273 -0.00007 0.00000 0.01265 0.01175 1.27448 A15 1.85567 -0.00004 0.00000 -0.01581 -0.01575 1.83992 A16 1.91616 -0.00010 0.00000 0.00291 0.00250 1.91866 A17 1.90765 0.00003 0.00000 -0.00916 -0.00952 1.89813 A18 1.92990 -0.00019 0.00000 0.00732 0.00732 1.93722 A19 1.91593 -0.00012 0.00000 0.01346 0.01347 1.92940 A20 1.85827 -0.00001 0.00000 0.00421 0.00422 1.86249 A21 1.92933 0.00008 0.00000 -0.00835 -0.00844 1.92089 A22 1.90263 0.00023 0.00000 -0.00691 -0.00696 1.89567 A23 1.92657 0.00000 0.00000 -0.00944 -0.00955 1.91702 A24 2.26786 0.00007 0.00000 -0.00047 -0.00111 2.26675 A25 2.23200 0.00011 0.00000 -0.00016 -0.00054 2.23146 A26 1.78329 -0.00019 0.00000 0.00097 0.00118 1.78447 A27 1.95419 0.00007 0.00000 0.00577 0.00577 1.95996 A28 2.20745 -0.00004 0.00000 0.00275 0.00275 2.21021 A29 2.12152 -0.00003 0.00000 -0.00853 -0.00853 2.11299 A30 2.22442 -0.00003 0.00000 0.00532 0.00493 2.22935 A31 2.27836 0.00001 0.00000 0.00813 0.00826 2.28662 A32 1.78030 0.00002 0.00000 -0.01327 -0.01309 1.76721 A33 1.91584 0.00005 0.00000 -0.01010 -0.01010 1.90573 A34 2.17536 0.00009 0.00000 -0.01755 -0.01722 2.15814 A35 2.21686 -0.00007 0.00000 0.00588 0.00675 2.22361 A36 1.88035 -0.00004 0.00000 0.01173 0.01058 1.89094 A37 1.85519 -0.00002 0.00000 0.00206 0.00194 1.85713 A38 1.76257 0.00001 0.00000 -0.01912 -0.01838 1.74419 A39 1.77049 0.00026 0.00000 -0.01234 -0.01208 1.75840 A40 1.76074 -0.00007 0.00000 -0.02460 -0.02434 1.73640 A41 1.85713 0.00001 0.00000 -0.01591 -0.01661 1.84052 A42 1.77469 0.00008 0.00000 -0.00161 -0.00178 1.77292 A43 2.09385 -0.00027 0.00000 0.03435 0.02874 2.12259 A44 2.15875 0.00004 0.00000 0.03282 0.02746 2.18621 A45 1.99537 0.00029 0.00000 -0.01445 -0.02332 1.97205 A46 1.61942 0.00020 0.00000 -0.01257 -0.01300 1.60642 A47 1.83401 0.00006 0.00000 -0.00592 -0.00588 1.82813 A48 1.28627 -0.00018 0.00000 0.00590 0.00565 1.29192 A49 1.62752 0.00013 0.00000 -0.01111 -0.01129 1.61623 A50 1.82550 0.00002 0.00000 -0.01680 -0.01656 1.80894 A51 1.30444 -0.00007 0.00000 0.01209 0.01115 1.31560 A52 2.23340 -0.00026 0.00000 0.00408 0.00385 2.23726 A53 2.29322 0.00002 0.00000 0.01021 0.00910 2.30232 A54 1.74411 0.00023 0.00000 -0.01367 -0.01237 1.73174 A55 2.28886 -0.00032 0.00000 0.01577 0.01581 2.30467 A56 2.17396 0.00021 0.00000 -0.00731 -0.00772 2.16624 A57 1.77846 0.00010 0.00000 -0.01246 -0.01214 1.76633 A58 1.62447 0.00005 0.00000 0.00410 0.00422 1.62869 A59 1.83522 0.00004 0.00000 -0.00641 -0.00604 1.82918 A60 1.29613 -0.00009 0.00000 0.01027 0.00919 1.30532 A61 1.64086 0.00002 0.00000 0.00889 0.00857 1.64943 A62 1.82827 0.00006 0.00000 -0.00842 -0.00873 1.81954 A63 1.27803 -0.00003 0.00000 0.00068 0.00094 1.27897 A64 1.59253 0.00002 0.00000 -0.00911 -0.01008 1.58244 A65 1.81979 -0.00009 0.00000 0.00081 0.00074 1.82053 A66 1.24353 -0.00006 0.00000 -0.00166 -0.00048 1.24305 A67 1.62440 -0.00002 0.00000 0.00002 -0.00061 1.62379 A68 1.80666 0.00003 0.00000 -0.00666 -0.00698 1.79968 A69 1.25471 -0.00007 0.00000 0.00487 0.00666 1.26137 A70 2.25653 -0.00001 0.00000 -0.00627 -0.00590 2.25063 A71 2.18793 0.00016 0.00000 0.00555 0.00543 2.19336 A72 1.79422 -0.00013 0.00000 -0.00239 -0.00270 1.79152 A73 2.25970 -0.00013 0.00000 0.00072 0.00065 2.26035 A74 2.24395 0.00008 0.00000 0.00520 0.00438 2.24833 A75 1.76315 0.00007 0.00000 -0.00479 -0.00396 1.75918 A76 1.94309 -0.00023 0.00000 -0.04249 -0.04155 1.90155 A77 2.21047 0.00036 0.00000 -0.02807 -0.03004 2.18044 A78 1.83433 0.00007 0.00000 -0.00769 -0.01085 1.82348 A79 1.98779 -0.00015 0.00000 -0.04142 -0.03936 1.94843 A80 2.16896 -0.00015 0.00000 0.00761 0.00684 2.17580 A81 1.84949 0.00031 0.00000 -0.00862 -0.01032 1.83917 A82 2.36803 -0.00016 0.00000 0.00544 0.00544 2.37348 A83 2.40927 -0.00008 0.00000 0.01893 0.01873 2.42800 A84 1.57929 -0.00010 0.00000 0.01438 0.01419 1.59349 A85 1.56565 -0.00001 0.00000 -0.00457 -0.00513 1.56052 A86 2.40946 -0.00007 0.00000 0.01011 0.01001 2.41946 A87 1.58377 -0.00024 0.00000 0.01758 0.01776 1.60153 D1 1.59348 -0.00030 0.00000 -0.02464 -0.02722 1.56626 D2 -2.87062 -0.00017 0.00000 -0.09899 -0.09649 -2.96711 D3 -0.26055 -0.00003 0.00000 -0.06274 -0.06277 -0.32331 D4 1.59397 -0.00002 0.00000 -0.08567 -0.08556 1.50841 D5 2.08310 0.00023 0.00000 -0.06728 -0.06630 2.01680 D6 -2.11985 0.00020 0.00000 -0.06388 -0.06265 -2.18250 D7 -0.02294 0.00029 0.00000 -0.07231 -0.07111 -0.09405 D8 0.09180 -0.00006 0.00000 0.01787 0.01746 0.10926 D9 2.17203 -0.00008 0.00000 0.02127 0.02111 2.19314 D10 -2.01424 0.00000 0.00000 0.01285 0.01265 -2.00159 D11 -2.16477 -0.00005 0.00000 -0.01119 -0.01141 -2.17617 D12 -0.08454 -0.00007 0.00000 -0.00779 -0.00776 -0.09229 D13 2.01238 0.00001 0.00000 -0.01621 -0.01622 1.99616 D14 2.08260 -0.00007 0.00000 -0.00457 -0.00453 2.07806 D15 -2.12036 -0.00009 0.00000 -0.00117 -0.00088 -2.12124 D16 -0.02344 -0.00001 0.00000 -0.00959 -0.00935 -0.03279 D17 -1.46186 0.00036 0.00000 0.05613 0.05574 -1.40613 D18 2.97995 0.00009 0.00000 0.07569 0.07471 3.05466 D19 0.86974 0.00016 0.00000 -0.02134 -0.02080 0.84894 D20 -0.97162 -0.00012 0.00000 -0.00177 -0.00183 -0.97345 D21 2.33092 0.00022 0.00000 0.01755 0.01898 2.34990 D22 0.48955 -0.00005 0.00000 0.03712 0.03795 0.52750 D23 -0.19472 0.00021 0.00000 0.03185 0.03150 -0.16321 D24 -2.03608 -0.00007 0.00000 0.05141 0.05048 -1.98561 D25 -2.96015 -0.00027 0.00000 -0.04310 -0.04282 -3.00297 D26 1.47723 -0.00034 0.00000 -0.02800 -0.02812 1.44912 D27 0.98136 0.00004 0.00000 0.00137 0.00134 0.98271 D28 -0.86444 -0.00002 0.00000 0.01647 0.01605 -0.84839 D29 -0.47835 -0.00001 0.00000 -0.03147 -0.03220 -0.51055 D30 -2.32415 -0.00007 0.00000 -0.01638 -0.01749 -2.34165 D31 2.03596 0.00000 0.00000 -0.05087 -0.04969 1.98627 D32 0.19016 -0.00007 0.00000 -0.03577 -0.03499 0.15517 D33 -1.69781 0.00035 0.00000 0.06331 0.06388 -1.63394 D34 1.74204 0.00006 0.00000 -0.15244 -0.15577 1.58627 D35 1.44337 0.00011 0.00000 0.11389 0.11646 1.55983 D36 -1.39996 -0.00018 0.00000 -0.10186 -0.10319 -1.50315 D37 2.77087 0.00011 0.00000 0.11594 0.11909 2.88996 D38 -0.07246 -0.00018 0.00000 -0.09981 -0.10056 -0.17302 D39 0.13660 0.00011 0.00000 0.11027 0.11209 0.24869 D40 -2.70673 -0.00018 0.00000 -0.10548 -0.10756 -2.81429 D41 -2.61414 0.00023 0.00000 0.02605 0.02602 -2.58812 D42 -0.48090 0.00013 0.00000 0.02942 0.02946 -0.45144 D43 1.60460 0.00006 0.00000 0.02791 0.02790 1.63250 D44 1.53026 -0.00004 0.00000 0.01744 0.01755 1.54782 D45 -1.60078 0.00001 0.00000 -0.03369 -0.03335 -1.63413 D46 0.52603 -0.00004 0.00000 0.03940 0.03928 0.56531 D47 -2.60501 0.00002 0.00000 -0.01172 -0.01162 -2.61663 D48 2.58768 -0.00008 0.00000 0.02115 0.02057 2.60825 D49 -0.54337 -0.00003 0.00000 -0.02998 -0.03033 -0.57370 D50 1.60043 0.00004 0.00000 0.01135 0.01076 1.61119 D51 -1.52199 0.00003 0.00000 -0.00361 -0.00407 -1.52606 D52 2.60612 0.00002 0.00000 -0.00904 -0.00920 2.59691 D53 -0.51630 0.00001 0.00000 -0.02400 -0.02403 -0.54033 D54 0.53886 0.00015 0.00000 0.00112 0.00125 0.54011 D55 -2.58356 0.00014 0.00000 -0.01384 -0.01358 -2.59714 D56 1.68275 0.00011 0.00000 0.00430 0.00461 1.68737 D57 -1.63433 -0.00007 0.00000 0.00574 0.00641 -1.62791 D58 0.66932 0.00013 0.00000 0.01767 0.01786 0.68718 D59 -2.64776 -0.00004 0.00000 0.01911 0.01966 -2.62809 D60 2.69845 0.00004 0.00000 -0.00499 -0.00503 2.69342 D61 -0.61863 -0.00013 0.00000 -0.00355 -0.00323 -0.62186 D62 1.54177 -0.00017 0.00000 0.03247 0.03247 1.57424 D63 -1.60678 -0.00011 0.00000 0.03217 0.03217 -1.57462 D64 -0.58359 0.00005 0.00000 0.01617 0.01622 -0.56737 D65 2.55103 0.00011 0.00000 0.01587 0.01592 2.56696 D66 -2.70423 -0.00015 0.00000 0.03768 0.03763 -2.66660 D67 0.43040 -0.00009 0.00000 0.03738 0.03733 0.46773 D68 -1.67284 0.00015 0.00000 -0.04144 -0.04121 -1.71406 D69 -0.38370 0.00001 0.00000 -0.03852 -0.03862 -0.42232 D70 1.46023 0.00010 0.00000 -0.00016 -0.00010 1.46014 D71 2.74937 -0.00003 0.00000 0.00276 0.00250 2.75187 D72 1.60335 -0.00006 0.00000 0.02433 0.02385 1.62720 D73 0.29314 -0.00003 0.00000 0.01448 0.01492 0.30806 D74 -1.52996 -0.00002 0.00000 -0.01576 -0.01611 -1.54607 D75 -2.84018 0.00002 0.00000 -0.02561 -0.02504 -2.86522 D76 -3.13481 0.00008 0.00000 0.01718 0.01718 -3.11764 D77 0.01335 0.00002 0.00000 0.01741 0.01741 0.03076 D78 -1.62984 0.00002 0.00000 -0.01164 -0.01125 -1.64109 D79 -0.32916 -0.00006 0.00000 0.00021 -0.00054 -0.32971 D80 1.49686 0.00002 0.00000 0.00013 0.00030 1.49716 D81 2.79753 -0.00006 0.00000 0.01198 0.01101 2.80854 D82 1.65065 0.00001 0.00000 0.01375 0.01384 1.66449 D83 0.36437 0.00004 0.00000 0.01076 0.01077 0.37514 D84 -1.47539 0.00001 0.00000 0.00151 0.00179 -1.47360 D85 -2.76166 0.00004 0.00000 -0.00148 -0.00129 -2.76295 D86 -1.75278 -0.00008 0.00000 0.00251 0.00140 -1.75137 D87 -0.51430 -0.00013 0.00000 -0.00164 -0.00181 -0.51611 D88 1.53570 0.00007 0.00000 0.00120 -0.00034 1.53536 D89 2.77418 0.00002 0.00000 -0.00295 -0.00355 2.77062 D90 1.71391 -0.00002 0.00000 0.00747 0.00866 1.72257 D91 0.45543 0.00006 0.00000 0.00231 0.00181 0.45725 D92 -1.57907 -0.00016 0.00000 0.00629 0.00790 -1.57116 D93 -2.83755 -0.00008 0.00000 0.00113 0.00106 -2.83649 D94 -1.81926 -0.00001 0.00000 0.01718 0.01611 -1.80315 D95 1.11846 -0.00001 0.00000 0.02081 0.01966 1.13813 D96 0.01639 0.00009 0.00000 -0.00730 -0.00745 0.00894 D97 2.95411 0.00008 0.00000 -0.00368 -0.00390 2.95021 D98 1.82501 0.00003 0.00000 -0.01586 -0.01556 1.80944 D99 -0.95181 0.00005 0.00000 0.00380 0.00402 -0.94778 D100 -0.08305 -0.00002 0.00000 -0.00922 -0.00943 -0.09248 D101 -2.85986 0.00000 0.00000 0.01044 0.01016 -2.84970 D102 -1.83310 0.00002 0.00000 0.01136 0.01153 -1.82157 D103 0.93655 0.00006 0.00000 -0.00159 -0.00153 0.93502 D104 0.07765 0.00003 0.00000 -0.01298 -0.01320 0.06445 D105 2.84730 0.00007 0.00000 -0.02594 -0.02627 2.82103 D106 1.79308 -0.00007 0.00000 -0.01394 -0.01322 1.77986 D107 -1.11727 -0.00015 0.00000 -0.02127 -0.02033 -1.13760 D108 -0.04266 -0.00002 0.00000 0.01797 0.01837 -0.02429 D109 -2.95301 -0.00011 0.00000 0.01064 0.01127 -2.94174 D110 -2.08089 -0.00030 0.00000 -0.06342 -0.06568 -2.14657 D111 0.18326 -0.00008 0.00000 -0.16283 -0.16199 0.02127 D112 0.78903 -0.00007 0.00000 0.13997 0.13628 0.92531 D113 3.05318 0.00016 0.00000 0.04057 0.03997 3.09315 D114 2.03021 0.00014 0.00000 0.08083 0.08287 2.11307 D115 -0.26938 0.00000 0.00000 0.14060 0.14148 -0.12790 D116 -0.82824 -0.00006 0.00000 -0.13102 -0.12757 -0.95581 D117 -3.12783 -0.00019 0.00000 -0.07125 -0.06895 3.08640 D118 -0.58922 -0.00011 0.00000 0.01472 0.01504 -0.57419 D119 2.24742 -0.00009 0.00000 -0.00224 -0.00202 2.24540 D120 -2.42011 -0.00012 0.00000 0.01741 0.01760 -2.40251 D121 0.41653 -0.00010 0.00000 0.00045 0.00055 0.41708 D122 0.18630 0.00000 0.00000 0.01764 0.01782 0.20412 D123 1.73073 0.00014 0.00000 0.00750 0.00713 1.73787 D124 0.70088 0.00002 0.00000 0.01276 0.01277 0.71366 D125 -2.28589 0.00003 0.00000 0.00825 0.00854 -2.27736 D126 2.52033 0.00001 0.00000 -0.00182 -0.00155 2.51878 D127 -0.46644 0.00002 0.00000 -0.00634 -0.00579 -0.47223 D128 -0.14050 0.00009 0.00000 0.00342 0.00308 -0.13742 D129 -1.70099 -0.00003 0.00000 0.00749 0.00780 -1.69319 D130 -1.31424 -0.00021 0.00000 0.00401 0.00468 -1.30956 D131 1.66458 -0.00026 0.00000 0.00780 0.00833 1.67291 D132 1.21261 -0.00016 0.00000 -0.01056 -0.01067 1.20193 D133 -1.65086 -0.00007 0.00000 -0.00054 -0.00098 -1.65184 D134 -0.66882 0.00002 0.00000 -0.02086 -0.02108 -0.68991 D135 2.28918 0.00010 0.00000 -0.01414 -0.01471 2.27447 D136 -2.49931 -0.00002 0.00000 -0.01287 -0.01353 -2.51285 D137 0.45870 0.00006 0.00000 -0.00615 -0.00716 0.45153 D138 0.16393 -0.00003 0.00000 -0.00480 -0.00430 0.15962 D139 1.71617 -0.00002 0.00000 0.00428 0.00442 1.72059 D140 0.61071 -0.00003 0.00000 0.01170 0.01173 0.62244 D141 -2.22206 -0.00011 0.00000 0.02087 0.02093 -2.20113 D142 2.42950 0.00002 0.00000 0.00030 0.00012 2.42961 D143 -0.40327 -0.00005 0.00000 0.00946 0.00932 -0.39395 D144 -0.17659 -0.00003 0.00000 -0.00486 -0.00491 -0.18151 D145 -1.74363 -0.00003 0.00000 -0.01716 -0.01699 -1.76063 D146 -0.20932 -0.00004 0.00000 0.05701 0.05591 -0.15341 D147 2.23622 -0.00010 0.00000 0.01881 0.01973 2.25595 D148 -2.03581 0.00006 0.00000 0.05290 0.05159 -1.98422 D149 0.40972 0.00000 0.00000 0.01470 0.01541 0.42513 D150 0.24538 -0.00003 0.00000 -0.00479 -0.00471 0.24067 D151 1.75349 0.00001 0.00000 -0.01548 -0.01612 1.73737 D152 0.24576 0.00019 0.00000 -0.07459 -0.07313 0.17263 D153 -2.20249 -0.00017 0.00000 0.00968 0.00928 -2.19322 D154 2.04726 0.00023 0.00000 -0.08171 -0.08041 1.96686 D155 -0.40099 -0.00013 0.00000 0.00256 0.00200 -0.39899 D156 -0.21940 0.00003 0.00000 0.00365 0.00391 -0.21550 D157 -1.76957 0.00008 0.00000 0.00022 0.00065 -1.76892 D158 -1.20749 0.00008 0.00000 0.00381 0.00375 -1.20374 D159 1.64150 0.00011 0.00000 -0.00758 -0.00765 1.63386 D160 1.29569 0.00002 0.00000 0.01107 0.00938 1.30507 D161 -1.66467 -0.00002 0.00000 0.00509 0.00362 -1.66105 D162 -0.67859 0.00003 0.00000 0.10424 0.10132 -0.57728 D163 1.62690 0.00012 0.00000 -0.00326 -0.00303 1.62386 D164 0.70049 0.00011 0.00000 -0.08927 -0.08699 0.61350 D165 -1.65241 0.00015 0.00000 -0.01957 -0.01921 -1.67162 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.491380 0.001800 NO RMS Displacement 0.097891 0.001200 NO Predicted change in Energy=-2.356218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.662670 1.131679 0.411181 2 16 0 1.051102 -0.301212 -1.844227 3 52 0 0.429936 -0.395222 6.551495 4 6 0 -0.676980 0.292594 -2.360709 5 48 0 3.259867 -0.283792 5.975809 6 6 0 -1.457369 -0.821593 -3.024187 7 48 0 -0.605203 2.184455 5.804231 8 8 0 -2.204264 -1.570344 -2.102471 9 48 0 -0.841831 -2.431211 4.895984 10 8 0 -1.482256 -1.087392 -4.231046 11 52 0 4.490773 0.626105 0.982722 12 52 0 0.051391 3.528470 0.760851 13 1 0 -1.225664 0.670918 -1.497303 14 52 0 0.055168 -1.446858 1.039706 15 1 0 -0.529219 1.095838 -3.087420 16 52 0 5.087027 1.948007 6.098024 17 1 0 -2.674907 -2.293827 -2.578450 18 52 0 4.996018 -2.454044 5.206928 19 48 0 4.607216 -1.922465 2.325035 20 48 0 4.876521 2.415079 3.195644 21 52 0 -3.243402 2.808599 4.792540 22 52 0 0.623096 4.801054 5.828927 23 52 0 0.369713 -4.999596 4.289537 24 52 0 -3.578920 -2.461680 3.930608 25 48 0 1.429979 4.704918 2.994597 26 48 0 -2.398369 2.634597 1.997449 27 48 0 -2.818352 -1.417852 1.270290 28 48 0 1.203367 -4.016962 1.628527 29 48 0 3.432743 4.260724 5.790716 30 48 0 3.193186 -4.481519 4.338515 31 52 0 4.256566 5.257678 3.123887 32 52 0 3.967845 -4.634620 1.429910 33 48 0 -4.272065 0.318158 3.853032 34 52 0 -4.460385 0.882315 0.911670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.741178 0.000000 3 Te 6.446280 8.419194 0.000000 4 C 3.723090 1.898849 9.006983 0.000000 5 Cd 5.959839 8.126002 2.890042 9.237344 0.000000 6 C 5.035043 2.820554 9.769206 1.513480 10.175532 7 Cd 5.944458 8.211016 2.878307 8.381559 4.589167 8 O 5.345331 3.503540 9.122010 2.422772 9.837203 9 Cd 6.251414 7.317823 2.916052 7.752799 4.754088 10 O 6.030349 3.568317 10.972638 2.459876 11.283324 11 Te 2.929237 4.547845 6.967406 6.164044 5.222448 12 Te 2.909140 4.738387 7.005014 4.554729 7.212728 13 H 3.492433 2.499811 8.286183 1.090712 8.768059 14 Te 3.102896 3.259058 5.623718 3.889031 5.998994 15 H 4.128664 2.448406 9.800608 1.093226 9.919812 16 Te 6.688258 9.188418 5.233054 10.368912 2.886932 17 H 6.283833 4.288676 9.828563 3.275469 10.603637 18 Te 6.853306 8.361568 5.186107 9.848657 2.883642 19 Cd 4.654136 5.714643 6.135561 7.401717 4.222410 20 Cd 4.441755 6.885663 6.239522 8.137529 4.198427 21 Te 6.788072 8.494725 5.181873 8.005360 7.297638 22 Te 6.625482 9.224619 5.249829 9.438568 5.729729 23 Te 7.369255 7.756427 5.130335 8.563213 5.782327 24 Te 7.264494 7.710606 5.216342 7.455733 7.462912 25 Cd 4.415452 6.972739 6.297859 7.251702 6.092892 26 Cd 4.611621 5.939385 6.157796 5.238482 7.507329 27 Cd 5.226637 5.091146 6.283970 4.549204 7.769990 28 Cd 5.310499 5.088222 6.160423 6.166197 6.088071 29 Cd 6.470200 9.207379 5.592269 9.953975 4.551568 30 Cd 7.019574 7.764650 5.406539 9.091202 4.506228 31 Te 5.577718 8.115320 7.638513 8.892285 6.311479 32 Te 6.292999 6.164883 7.531264 7.760195 6.332151 33 Cd 6.908636 7.821668 5.468037 7.178849 7.848473 34 Te 6.148535 6.274726 7.573306 5.036903 9.306321 6 7 8 9 10 6 C 0.000000 7 Cd 9.365013 0.000000 8 O 1.402869 8.897834 0.000000 9 Cd 8.105484 4.710125 7.181622 0.000000 10 O 1.236033 10.591553 2.298993 9.247631 0.000000 11 Te 7.316525 7.186403 7.691965 7.286801 8.111506 12 Te 5.960361 5.260530 6.267735 7.308555 6.969741 13 H 2.147708 7.482524 2.519354 7.116506 3.260497 14 Te 4.381090 6.026875 3.872152 4.079760 5.502156 15 H 2.131197 8.958366 3.299156 8.733416 2.642471 16 Te 11.563500 5.704710 11.523448 7.468186 12.611852 17 H 1.961773 9.726666 0.985641 7.697156 2.368328 18 Te 10.585950 7.296994 10.298170 5.846168 11.528708 19 Cd 8.161205 7.492724 8.131609 6.046546 8.986724 20 Cd 9.448835 6.075131 9.700059 7.686171 10.385426 21 Te 8.801672 2.893642 8.233841 5.764882 9.985264 22 Te 10.692059 2.890661 10.559156 7.437880 11.845226 23 Te 8.618845 7.406440 7.696940 2.903828 9.556959 24 Te 7.453860 5.825807 6.251576 2.902506 8.537990 25 Cd 8.666306 4.288210 8.863788 7.726625 9.707826 26 Cd 6.168269 4.231981 5.876100 6.040425 7.313454 27 Cd 4.544263 6.199296 3.431599 4.251964 5.670895 28 Cd 6.240004 7.691879 5.614111 4.168179 7.080223 29 Cd 11.289183 4.540495 11.317227 7.990903 12.377208 30 Cd 9.446274 7.810973 8.893464 4.560252 10.335242 31 Te 10.363657 6.345530 10.755419 9.394307 11.282244 32 Te 7.988185 9.303077 7.743542 6.324687 8.621650 33 Cd 7.517825 4.553693 6.581054 4.518107 8.666657 34 Te 5.235683 6.363580 4.493403 6.320455 6.260713 11 12 13 14 15 11 Te 0.000000 12 Te 5.308584 0.000000 13 H 6.231388 3.859499 0.000000 14 Te 4.896429 4.983138 3.544281 0.000000 15 H 6.479740 4.589552 1.787194 4.882621 0.000000 16 Te 5.316885 7.506059 9.958415 7.901347 10.800037 17 H 8.517917 7.244499 3.472592 4.611043 4.043867 18 Te 5.252286 8.944686 9.665476 6.541571 10.579514 19 Cd 2.882806 7.274263 7.440322 4.753884 8.049086 20 Cd 2.871629 5.518128 7.893194 6.542787 8.392813 21 Te 8.893563 5.256272 6.942844 6.563021 8.508473 22 Te 7.474948 5.256588 8.611016 7.892756 9.724079 23 Te 7.717945 9.234764 8.257571 4.825172 9.611550 24 Te 9.129315 7.688200 6.694267 4.753291 8.438562 25 Cd 5.482045 2.876484 6.595663 6.599701 7.338586 26 Cd 7.247344 2.886089 4.176669 4.857509 5.631819 27 Cd 7.594983 5.741172 3.815650 2.882903 5.527061 28 Cd 5.725572 7.682022 6.135734 2.875848 7.168176 29 Cd 6.119371 6.104858 9.364972 8.158224 10.224234 30 Cd 6.247632 9.318288 8.951571 5.471605 10.005385 31 Te 5.107927 5.124217 8.511675 8.182076 8.877217 32 Te 5.305530 9.078672 7.980592 5.061929 8.571348 33 Cd 9.226096 6.209667 6.166935 5.454818 7.923608 34 Te 8.955106 5.232686 4.038720 5.082486 5.611807 16 17 18 19 20 16 Te 0.000000 17 H 12.390398 0.000000 18 Te 4.492258 10.930730 0.000000 19 Cd 5.426437 8.787001 2.956189 0.000000 20 Cd 2.947249 10.608393 5.269525 4.432242 0.000000 21 Te 8.475904 8.982730 9.785457 9.492300 8.284810 22 Te 5.304619 11.484692 8.493867 8.564823 5.542444 23 Te 8.590277 7.984994 5.359491 5.593250 8.745589 24 Te 9.962011 6.573679 8.669406 8.359512 9.788638 25 Cd 5.532252 9.843341 8.298299 7.380064 4.142756 26 Cd 8.562551 6.730875 9.532679 8.363752 7.376170 27 Cd 9.855508 3.949773 8.811083 7.517059 8.809620 28 Cd 8.404764 5.975689 5.443515 4.056874 7.570935 29 Cd 2.860027 12.260036 6.919013 7.184856 3.496470 30 Cd 6.929741 9.330858 2.848684 3.549978 7.190468 31 Te 4.526487 11.729757 8.022251 7.232950 2.910303 32 Te 8.147075 8.103852 4.480839 2.926744 7.324053 33 Cd 9.761609 7.123015 9.768085 9.284223 9.408818 34 Te 10.917282 5.045469 10.908899 9.596134 9.733638 21 22 23 24 25 21 Te 0.000000 22 Te 4.471440 0.000000 23 Te 8.618325 9.924045 0.000000 24 Te 5.350826 8.602782 4.707605 0.000000 25 Cd 5.354355 2.948513 9.847772 8.793481 0.000000 26 Cd 2.925217 5.338822 8.437822 5.576992 4.465063 27 Cd 5.518134 8.443905 5.666436 2.957251 7.649174 28 Cd 8.739166 9.784554 2.956607 5.530710 8.831120 29 Cd 6.904777 2.861387 9.868598 9.890104 3.467947 30 Cd 9.735586 9.746428 2.871029 7.078670 9.450166 31 Te 8.064237 4.552786 11.030777 11.028787 2.883028 32 Te 10.895452 10.934836 4.610557 8.241895 9.803875 33 Cd 2.853615 6.925541 7.072138 2.866002 7.245266 34 Te 4.500308 8.085649 8.326867 4.590563 7.324430 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.138537 0.000000 28 Cd 7.573100 4.801868 0.000000 29 Cd 7.143882 9.578971 9.529639 0.000000 30 Cd 9.348005 7.412061 3.393998 8.865275 0.000000 31 Te 7.241380 9.902171 9.878111 2.963879 9.872085 32 Te 9.679478 7.511694 2.839593 9.921195 3.013888 33 Cd 3.509960 3.434760 7.329533 8.869190 8.888339 34 Te 2.915702 2.848798 7.522958 9.875233 9.954453 31 32 33 34 31 Te 0.000000 32 Te 10.040442 0.000000 33 Cd 9.882715 9.914517 0.000000 34 Te 10.001147 10.086635 3.000892 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.257699 -0.306720 3.024973 2 16 0 -1.642448 0.561866 4.799531 3 52 0 0.219322 0.183621 -3.402516 4 6 0 -2.843934 -0.894990 4.998604 5 48 0 2.360899 1.691619 -2.181069 6 6 0 -4.251111 -0.404982 5.263866 7 48 0 0.566860 -2.521556 -2.482794 8 8 0 -4.981567 -0.218219 4.080821 9 48 0 -2.356538 1.171465 -2.457810 10 8 0 -4.759175 -0.184032 6.368778 11 52 0 2.395609 1.695655 3.041262 12 52 0 0.364014 -3.198914 2.730000 13 1 0 -2.829294 -1.527419 4.110081 14 52 0 -2.221303 0.911632 1.611421 15 1 0 -2.504053 -1.466477 5.866375 16 52 0 5.043425 0.873960 -1.495603 17 1 0 -5.879583 0.120848 4.304628 18 52 0 2.355110 4.472176 -1.416965 19 48 0 1.505858 3.850506 1.345525 20 48 0 4.295262 0.406214 1.316468 21 52 0 -1.482795 -4.509465 -2.013433 22 52 0 2.952361 -3.993068 -1.775719 23 52 0 -2.945802 3.983739 -2.038174 24 52 0 -4.822496 -0.331674 -2.167701 25 48 0 2.729383 -3.423573 1.108668 26 48 0 -1.706002 -3.854641 0.828799 27 48 0 -4.421043 -0.732595 0.734614 28 48 0 -2.519339 3.674538 0.871130 29 48 0 4.882289 -1.964634 -1.185487 30 48 0 -0.412309 5.144111 -1.346977 31 52 0 5.306958 -2.291131 1.729583 32 52 0 -0.712699 5.743488 1.591395 33 48 0 -3.904233 -3.018270 -1.776596 34 52 0 -4.593885 -3.553272 1.094555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0114054 0.0111593 0.0082937 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3283.5785784961 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12204 LenP2D= 30206. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.134895814 A.U. after 14 cycles Convg = 0.6670D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7536, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12204 LenP2D= 30206. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.001559281 -0.000700248 -0.000940698 2 16 0.001912402 -0.000907934 0.001912332 3 52 -0.000141199 0.000185389 -0.000191188 4 6 -0.005995496 0.000916067 -0.003556723 5 48 -0.000153334 -0.000126665 0.000986354 6 6 0.001099774 0.001300247 0.000948323 7 48 -0.000043197 0.000541916 0.000065460 8 8 0.000334530 -0.000063080 0.000050177 9 48 0.001080624 0.000727080 -0.000373511 10 8 0.000152932 -0.000016261 0.000295821 11 52 -0.000069899 0.000395179 0.000690324 12 52 -0.000452436 0.000196593 -0.000142026 13 1 0.000784313 -0.000095524 0.000599231 14 52 -0.000163533 -0.001392843 0.002052150 15 1 0.000197276 -0.000595805 0.000029386 16 52 0.000366923 -0.001260463 -0.000284959 17 1 -0.000353101 0.000125853 -0.000097344 18 52 0.000267993 0.000860877 0.000427353 19 48 -0.000316106 -0.001457074 -0.000468898 20 48 -0.000208841 0.001260317 0.000160322 21 52 -0.000146016 0.000487841 0.001397590 22 52 -0.000677626 -0.000066285 0.000092439 23 52 -0.000955511 -0.000484177 -0.001028806 24 52 -0.000336049 -0.001617081 -0.000026632 25 48 -0.000200116 -0.000206967 0.000265464 26 48 0.000380707 -0.000490701 -0.001123422 27 48 0.001016971 0.000927873 -0.000512742 28 48 -0.000277606 -0.000612846 0.001649616 29 48 0.000334180 0.000382583 0.000375986 30 48 0.000702572 -0.000224538 -0.000511013 31 52 0.000581637 0.000150253 -0.000841934 32 52 0.000781742 0.000729357 -0.000620792 33 48 -0.000364478 0.000392222 -0.000137838 34 52 -0.000699314 0.000738844 -0.001139803 ------------------------------------------------------------------- Cartesian Forces: Max 0.005995496 RMS 0.001016297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004407920 RMS 0.000504870 Search for a local minimum. Step number 59 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 54 55 56 57 59 58 ITU= 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 1 0 0 1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.98690. Iteration 1 RMS(Cart)= 0.09913010 RMS(Int)= 0.00213096 Iteration 2 RMS(Cart)= 0.00471591 RMS(Int)= 0.00001469 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00001453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18007 -0.00009 -0.01901 0.00000 -0.01901 5.16107 R2 12.18170 -0.00040 0.01933 0.00000 0.01933 12.20104 R3 5.53546 0.00004 -0.00787 0.00000 -0.00787 5.52758 R4 5.49748 0.00029 0.02950 0.00000 0.02950 5.52698 R5 5.86362 0.00049 0.02068 0.00000 0.02065 5.88427 R6 3.58830 0.00441 0.02168 0.00000 0.02168 3.60998 R7 5.46139 -0.00028 -0.00224 0.00000 -0.00224 5.45915 R8 5.43921 0.00047 0.00741 0.00000 0.00742 5.44663 R9 5.51054 0.00034 -0.00883 0.00000 -0.00882 5.50172 R10 2.86006 -0.00216 -0.00948 0.00000 -0.00948 2.85058 R11 2.06115 0.00005 -0.00029 0.00000 -0.00029 2.06085 R12 2.06590 -0.00043 -0.00224 0.00000 -0.00224 2.06366 R13 5.45551 -0.00012 -0.00092 0.00000 -0.00092 5.45459 R14 5.44929 -0.00009 0.00430 0.00000 0.00430 5.45360 R15 2.65104 -0.00006 -0.01262 0.00000 -0.01262 2.63842 R16 2.33576 -0.00029 0.00170 0.00000 0.00170 2.33747 R17 5.46819 0.00017 -0.00324 0.00000 -0.00324 5.46495 R18 5.46256 -0.00003 -0.00478 0.00000 -0.00478 5.45778 R19 1.86259 0.00012 -0.00127 0.00000 -0.00127 1.86132 R20 5.48744 0.00075 0.00912 0.00000 0.00913 5.49657 R21 5.48494 0.00070 0.00739 0.00000 0.00740 5.49234 R22 5.44771 0.00027 0.00008 0.00000 0.00009 5.44781 R23 5.42659 0.00024 0.00414 0.00000 0.00414 5.43073 R24 5.43577 0.00037 -0.00121 0.00000 -0.00122 5.43455 R25 5.45392 -0.00035 -0.01178 0.00000 -0.01177 5.44215 R26 5.44790 -0.00057 -0.01986 0.00000 -0.01989 5.42800 R27 5.43457 0.00004 0.00058 0.00000 0.00055 5.43512 R28 5.56949 0.00040 0.00352 0.00000 0.00352 5.57301 R29 5.40467 0.00059 0.01257 0.00000 0.01257 5.41723 R30 5.58639 0.00014 0.00419 0.00000 0.00419 5.59058 R31 5.38323 0.00061 0.01060 0.00000 0.01061 5.39384 R32 5.53074 -0.00068 -0.01784 0.00000 -0.01784 5.51291 R33 5.49968 -0.00029 -0.01525 0.00000 -0.01525 5.48443 R34 5.52786 0.00118 0.02780 0.00000 0.02781 5.55566 R35 5.39255 0.00047 0.01081 0.00000 0.01082 5.40337 R36 5.57188 0.00052 0.00116 0.00000 0.00116 5.57304 R37 5.40724 0.00065 0.01466 0.00000 0.01465 5.42189 R38 5.58718 -0.00137 -0.03406 0.00000 -0.03406 5.55312 R39 5.42546 0.00105 0.02197 0.00000 0.02198 5.44744 R40 5.58839 0.00042 -0.00776 0.00000 -0.00778 5.58061 R41 5.41596 0.00085 0.01973 0.00000 0.01974 5.43569 R42 5.44813 0.00043 0.00710 0.00000 0.00710 5.45524 R43 5.50988 0.00002 -0.00468 0.00000 -0.00468 5.50520 R44 5.38345 0.00071 0.00599 0.00000 0.00597 5.38942 R45 5.36605 0.00043 0.01559 0.00000 0.01559 5.38164 A1 2.23604 -0.00046 0.06254 0.00000 0.06255 2.29860 A2 1.86055 0.00118 0.05652 0.00000 0.05655 1.91711 A3 1.98886 -0.00080 -0.04093 0.00000 -0.04095 1.94791 A4 1.17742 -0.00043 0.00276 0.00000 0.00278 1.18020 A5 1.52868 -0.00011 -0.01179 0.00000 -0.01177 1.51690 A6 1.54553 0.00014 -0.02539 0.00000 -0.02540 1.52014 A7 1.06002 -0.00010 0.05840 0.00000 0.05838 1.11840 A8 2.28298 -0.00019 -0.03180 0.00000 -0.03179 2.25119 A9 1.89360 -0.00024 0.02670 0.00000 0.02669 1.92029 A10 1.95343 0.00037 0.00783 0.00000 0.00782 1.96126 A11 1.83731 -0.00027 -0.00212 0.00000 -0.00212 1.83519 A12 1.17436 0.00011 0.01546 0.00000 0.01545 1.18982 A13 1.16928 0.00002 0.01820 0.00000 0.01820 1.18748 A14 1.27448 -0.00030 -0.01160 0.00000 -0.01159 1.26289 A15 1.83992 0.00006 0.01554 0.00000 0.01554 1.85546 A16 1.91866 -0.00032 -0.00246 0.00000 -0.00246 1.91620 A17 1.89813 0.00007 0.00940 0.00000 0.00940 1.90753 A18 1.93722 0.00033 -0.00722 0.00000 -0.00722 1.92999 A19 1.92940 -0.00086 -0.01329 0.00000 -0.01329 1.91611 A20 1.86249 -0.00016 -0.00417 0.00000 -0.00417 1.85832 A21 1.92089 0.00036 0.00833 0.00000 0.00833 1.92922 A22 1.89567 0.00005 0.00687 0.00000 0.00687 1.90254 A23 1.91702 0.00028 0.00943 0.00000 0.00943 1.92644 A24 2.26675 0.00009 0.00109 0.00000 0.00110 2.26785 A25 2.23146 0.00032 0.00053 0.00000 0.00054 2.23200 A26 1.78447 -0.00041 -0.00116 0.00000 -0.00117 1.78330 A27 1.95996 0.00002 -0.00569 0.00000 -0.00569 1.95427 A28 2.21021 -0.00005 -0.00272 0.00000 -0.00272 2.20749 A29 2.11299 0.00003 0.00841 0.00000 0.00841 2.12141 A30 2.22935 -0.00009 -0.00487 0.00000 -0.00486 2.22449 A31 2.28662 0.00004 -0.00816 0.00000 -0.00816 2.27847 A32 1.76721 0.00005 0.01292 0.00000 0.01291 1.78012 A33 1.90573 0.00003 0.00997 0.00000 0.00997 1.91570 A34 2.15814 0.00028 0.01699 0.00000 0.01699 2.17513 A35 2.22361 -0.00005 -0.00666 0.00000 -0.00667 2.21694 A36 1.89094 -0.00027 -0.01044 0.00000 -0.01042 1.88051 A37 1.85713 0.00009 -0.00192 0.00000 -0.00191 1.85521 A38 1.74419 0.00018 0.01814 0.00000 0.01813 1.76232 A39 1.75840 0.00058 0.01193 0.00000 0.01192 1.77032 A40 1.73640 -0.00005 0.02402 0.00000 0.02402 1.76042 A41 1.84052 -0.00011 0.01639 0.00000 0.01640 1.85692 A42 1.77292 0.00027 0.00175 0.00000 0.00175 1.77467 A43 2.12259 -0.00100 -0.02836 0.00000 -0.02829 2.09430 A44 2.18621 0.00013 -0.02710 0.00000 -0.02704 2.15917 A45 1.97205 0.00092 0.02302 0.00000 0.02314 1.99519 A46 1.60642 0.00044 0.01283 0.00000 0.01283 1.61926 A47 1.82813 0.00005 0.00580 0.00000 0.00580 1.83393 A48 1.29192 -0.00035 -0.00557 0.00000 -0.00557 1.28635 A49 1.61623 0.00024 0.01114 0.00000 0.01115 1.62738 A50 1.80894 0.00013 0.01634 0.00000 0.01634 1.82528 A51 1.31560 -0.00030 -0.01101 0.00000 -0.01099 1.30460 A52 2.23726 -0.00046 -0.00380 0.00000 -0.00380 2.23346 A53 2.30232 -0.00005 -0.00898 0.00000 -0.00897 2.29336 A54 1.73174 0.00053 0.01221 0.00000 0.01219 1.74393 A55 2.30467 -0.00083 -0.01560 0.00000 -0.01560 2.28907 A56 2.16624 -0.00020 0.00762 0.00000 0.00763 2.17386 A57 1.76633 0.00103 0.01198 0.00000 0.01197 1.77830 A58 1.62869 0.00013 -0.00417 0.00000 -0.00417 1.62452 A59 1.82918 0.00004 0.00596 0.00000 0.00595 1.83514 A60 1.30532 -0.00031 -0.00907 0.00000 -0.00906 1.29627 A61 1.64943 0.00001 -0.00846 0.00000 -0.00845 1.64098 A62 1.81954 -0.00005 0.00861 0.00000 0.00862 1.82816 A63 1.27897 0.00011 -0.00093 0.00000 -0.00093 1.27804 A64 1.58244 0.00003 0.00995 0.00000 0.00996 1.59241 A65 1.82053 -0.00018 -0.00073 0.00000 -0.00073 1.81980 A66 1.24305 -0.00024 0.00047 0.00000 0.00046 1.24351 A67 1.62379 0.00000 0.00060 0.00000 0.00061 1.62440 A68 1.79968 -0.00009 0.00689 0.00000 0.00689 1.80657 A69 1.26137 -0.00013 -0.00658 0.00000 -0.00660 1.25477 A70 2.25063 -0.00009 0.00582 0.00000 0.00582 2.25645 A71 2.19336 -0.00024 -0.00536 0.00000 -0.00535 2.18801 A72 1.79152 0.00039 0.00266 0.00000 0.00267 1.79419 A73 2.26035 -0.00031 -0.00064 0.00000 -0.00064 2.25971 A74 2.24833 -0.00042 -0.00432 0.00000 -0.00431 2.24402 A75 1.75918 0.00075 0.00391 0.00000 0.00390 1.76308 A76 1.90155 -0.00069 0.04100 0.00000 0.04099 1.94254 A77 2.18044 0.00078 0.02964 0.00000 0.02967 2.21011 A78 1.82348 0.00065 0.01071 0.00000 0.01075 1.83423 A79 1.94843 -0.00037 0.03885 0.00000 0.03882 1.98725 A80 2.17580 -0.00025 -0.00675 0.00000 -0.00673 2.16907 A81 1.83917 0.00080 0.01018 0.00000 0.01021 1.84938 A82 2.37348 -0.00007 -0.00537 0.00000 -0.00537 2.36810 A83 2.42800 -0.00031 -0.01848 0.00000 -0.01848 2.40952 A84 1.59349 -0.00022 -0.01400 0.00000 -0.01400 1.57948 A85 1.56052 -0.00013 0.00506 0.00000 0.00507 1.56559 A86 2.41946 0.00001 -0.00987 0.00000 -0.00987 2.40959 A87 1.60153 -0.00055 -0.01753 0.00000 -0.01753 1.58400 D1 1.56626 -0.00023 0.02686 0.00000 0.02689 1.59316 D2 -2.96711 0.00042 0.09522 0.00000 0.09519 -2.87191 D3 -0.32331 0.00067 0.06194 0.00000 0.06194 -0.26137 D4 1.50841 0.00119 0.08444 0.00000 0.08444 1.59285 D5 2.01680 0.00110 0.06543 0.00000 0.06542 2.08222 D6 -2.18250 0.00108 0.06183 0.00000 0.06181 -2.12069 D7 -0.09405 0.00136 0.07018 0.00000 0.07017 -0.02388 D8 0.10926 -0.00023 -0.01723 0.00000 -0.01723 0.09203 D9 2.19314 -0.00024 -0.02084 0.00000 -0.02084 2.17231 D10 -2.00159 0.00003 -0.01248 0.00000 -0.01248 -2.01407 D11 -2.17617 -0.00004 0.01126 0.00000 0.01126 -2.16491 D12 -0.09229 -0.00006 0.00766 0.00000 0.00766 -0.08464 D13 1.99616 0.00022 0.01601 0.00000 0.01601 2.01217 D14 2.07806 -0.00042 0.00448 0.00000 0.00448 2.08254 D15 -2.12124 -0.00043 0.00087 0.00000 0.00087 -2.12037 D16 -0.03279 -0.00016 0.00923 0.00000 0.00922 -0.02357 D17 -1.40613 0.00070 -0.05501 0.00000 -0.05500 -1.46113 D18 3.05466 -0.00001 -0.07373 0.00000 -0.07372 2.98094 D19 0.84894 0.00040 0.02053 0.00000 0.02052 0.86946 D20 -0.97345 -0.00031 0.00180 0.00000 0.00181 -0.97165 D21 2.34990 0.00050 -0.01873 0.00000 -0.01875 2.33115 D22 0.52750 -0.00020 -0.03745 0.00000 -0.03747 0.49004 D23 -0.16321 0.00049 -0.03109 0.00000 -0.03109 -0.19430 D24 -1.98561 -0.00022 -0.04982 0.00000 -0.04980 -2.03541 D25 -3.00297 -0.00069 0.04226 0.00000 0.04225 -2.96072 D26 1.44912 -0.00093 0.02775 0.00000 0.02775 1.47687 D27 0.98271 0.00005 -0.00133 0.00000 -0.00133 0.98138 D28 -0.84839 -0.00020 -0.01584 0.00000 -0.01583 -0.86422 D29 -0.51055 0.00006 0.03177 0.00000 0.03178 -0.47877 D30 -2.34165 -0.00018 0.01726 0.00000 0.01728 -2.32437 D31 1.98627 -0.00009 0.04904 0.00000 0.04902 2.03529 D32 0.15517 -0.00034 0.03453 0.00000 0.03452 0.18969 D33 -1.63394 0.00170 -0.06304 0.00000 -0.06305 -1.69699 D34 1.58627 0.00081 0.15373 0.00000 0.15378 1.74005 D35 1.55983 0.00044 -0.11493 0.00000 -0.11497 1.44486 D36 -1.50315 -0.00046 0.10184 0.00000 0.10186 -1.40129 D37 2.88996 0.00041 -0.11753 0.00000 -0.11758 2.77239 D38 -0.17302 -0.00048 0.09924 0.00000 0.09925 -0.07376 D39 0.24869 0.00057 -0.11063 0.00000 -0.11065 0.13804 D40 -2.81429 -0.00033 0.10615 0.00000 0.10618 -2.70811 D41 -2.58812 0.00057 -0.02568 0.00000 -0.02567 -2.61380 D42 -0.45144 0.00066 -0.02908 0.00000 -0.02908 -0.48052 D43 1.63250 0.00043 -0.02754 0.00000 -0.02754 1.60496 D44 1.54782 -0.00013 -0.01732 0.00000 -0.01732 1.53049 D45 -1.63413 0.00016 0.03291 0.00000 0.03291 -1.60122 D46 0.56531 -0.00017 -0.03877 0.00000 -0.03877 0.52655 D47 -2.61663 0.00011 0.01147 0.00000 0.01147 -2.60516 D48 2.60825 -0.00022 -0.02030 0.00000 -0.02029 2.58795 D49 -0.57370 0.00007 0.02993 0.00000 0.02994 -0.54376 D50 1.61119 -0.00010 -0.01062 0.00000 -0.01061 1.60058 D51 -1.52606 -0.00005 0.00401 0.00000 0.00402 -1.52204 D52 2.59691 0.00001 0.00908 0.00000 0.00909 2.60600 D53 -0.54033 0.00006 0.02372 0.00000 0.02372 -0.51662 D54 0.54011 0.00032 -0.00123 0.00000 -0.00124 0.53888 D55 -2.59714 0.00037 0.01340 0.00000 0.01339 -2.58374 D56 1.68737 0.00034 -0.00455 0.00000 -0.00456 1.68281 D57 -1.62791 0.00000 -0.00633 0.00000 -0.00634 -1.63425 D58 0.68718 0.00020 -0.01763 0.00000 -0.01763 0.66955 D59 -2.62809 -0.00014 -0.01941 0.00000 -0.01941 -2.64751 D60 2.69342 0.00014 0.00497 0.00000 0.00497 2.69838 D61 -0.62186 -0.00020 0.00319 0.00000 0.00319 -0.61868 D62 1.57424 -0.00009 -0.03204 0.00000 -0.03204 1.54220 D63 -1.57462 -0.00020 -0.03175 0.00000 -0.03175 -1.60636 D64 -0.56737 0.00053 -0.01601 0.00000 -0.01601 -0.58338 D65 2.56696 0.00042 -0.01571 0.00000 -0.01571 2.55124 D66 -2.66660 -0.00007 -0.03714 0.00000 -0.03714 -2.70373 D67 0.46773 -0.00017 -0.03684 0.00000 -0.03684 0.43089 D68 -1.71406 0.00052 0.04067 0.00000 0.04067 -1.67339 D69 -0.42232 0.00027 0.03811 0.00000 0.03811 -0.38420 D70 1.46014 0.00027 0.00010 0.00000 0.00009 1.46023 D71 2.75187 0.00003 -0.00247 0.00000 -0.00246 2.74941 D72 1.62720 -0.00031 -0.02354 0.00000 -0.02353 1.60367 D73 0.30806 -0.00005 -0.01472 0.00000 -0.01473 0.29333 D74 -1.54607 -0.00007 0.01590 0.00000 0.01590 -1.53017 D75 -2.86522 0.00018 0.02471 0.00000 0.02471 -2.84051 D76 -3.11764 -0.00037 -0.01695 0.00000 -0.01695 -3.13459 D77 0.03076 -0.00027 -0.01718 0.00000 -0.01718 0.01358 D78 -1.64109 0.00009 0.01111 0.00000 0.01110 -1.62999 D79 -0.32971 -0.00020 0.00054 0.00000 0.00055 -0.32916 D80 1.49716 0.00006 -0.00030 0.00000 -0.00030 1.49686 D81 2.80854 -0.00023 -0.01086 0.00000 -0.01085 2.79769 D82 1.66449 0.00002 -0.01366 0.00000 -0.01366 1.65083 D83 0.37514 -0.00010 -0.01063 0.00000 -0.01063 0.36451 D84 -1.47360 0.00005 -0.00176 0.00000 -0.00177 -1.47537 D85 -2.76295 -0.00006 0.00127 0.00000 0.00127 -2.76168 D86 -1.75137 -0.00012 -0.00139 0.00000 -0.00137 -1.75274 D87 -0.51611 -0.00034 0.00178 0.00000 0.00178 -0.51432 D88 1.53536 0.00016 0.00034 0.00000 0.00036 1.53572 D89 2.77062 -0.00007 0.00351 0.00000 0.00352 2.77414 D90 1.72257 -0.00015 -0.00854 0.00000 -0.00856 1.71401 D91 0.45725 -0.00002 -0.00179 0.00000 -0.00178 0.45546 D92 -1.57116 -0.00040 -0.00780 0.00000 -0.00782 -1.57899 D93 -2.83649 -0.00027 -0.00104 0.00000 -0.00104 -2.83753 D94 -1.80315 -0.00010 -0.01590 0.00000 -0.01588 -1.81903 D95 1.13813 0.00004 -0.01941 0.00000 -0.01939 1.11874 D96 0.00894 0.00032 0.00736 0.00000 0.00736 0.01629 D97 2.95021 0.00046 0.00385 0.00000 0.00385 2.95406 D98 1.80944 0.00011 0.01536 0.00000 0.01536 1.82480 D99 -0.94778 -0.00011 -0.00397 0.00000 -0.00397 -0.95176 D100 -0.09248 -0.00017 0.00931 0.00000 0.00931 -0.08317 D101 -2.84970 -0.00040 -0.01002 0.00000 -0.01002 -2.85973 D102 -1.82157 0.00018 -0.01138 0.00000 -0.01139 -1.83295 D103 0.93502 0.00045 0.00151 0.00000 0.00151 0.93653 D104 0.06445 0.00012 0.01303 0.00000 0.01303 0.07748 D105 2.82103 0.00038 0.02593 0.00000 0.02593 2.84696 D106 1.77986 -0.00010 0.01305 0.00000 0.01304 1.79290 D107 -1.13760 -0.00043 0.02006 0.00000 0.02005 -1.11755 D108 -0.02429 -0.00011 -0.01813 0.00000 -0.01814 -0.04242 D109 -2.94174 -0.00043 -0.01112 0.00000 -0.01113 -2.95287 D110 -2.14657 -0.00097 0.06482 0.00000 0.06485 -2.08172 D111 0.02127 -0.00005 0.15986 0.00000 0.15986 0.18113 D112 0.92531 -0.00020 -0.13449 0.00000 -0.13445 0.79086 D113 3.09315 0.00073 -0.03945 0.00000 -0.03944 3.05371 D114 2.11307 0.00057 -0.08178 0.00000 -0.08181 2.03126 D115 -0.12790 -0.00002 -0.13963 0.00000 -0.13964 -0.26754 D116 -0.95581 -0.00019 0.12589 0.00000 0.12585 -0.82995 D117 3.08640 -0.00077 0.06805 0.00000 0.06802 -3.12876 D118 -0.57419 -0.00017 -0.01484 0.00000 -0.01484 -0.58903 D119 2.24540 -0.00009 0.00199 0.00000 0.00199 2.24739 D120 -2.40251 -0.00010 -0.01737 0.00000 -0.01737 -2.41988 D121 0.41708 -0.00003 -0.00054 0.00000 -0.00054 0.41654 D122 0.20412 -0.00036 -0.01759 0.00000 -0.01759 0.18653 D123 1.73787 0.00000 -0.00704 0.00000 -0.00704 1.73083 D124 0.71366 -0.00004 -0.01261 0.00000 -0.01261 0.70105 D125 -2.27736 -0.00012 -0.00842 0.00000 -0.00843 -2.28579 D126 2.51878 0.00004 0.00153 0.00000 0.00153 2.52031 D127 -0.47223 -0.00004 0.00571 0.00000 0.00570 -0.46653 D128 -0.13742 0.00006 -0.00304 0.00000 -0.00304 -0.14046 D129 -1.69319 -0.00008 -0.00770 0.00000 -0.00771 -1.70089 D130 -1.30956 -0.00052 -0.00462 0.00000 -0.00463 -1.31419 D131 1.67291 -0.00049 -0.00822 0.00000 -0.00822 1.66469 D132 1.20193 0.00036 0.01053 0.00000 0.01053 1.21247 D133 -1.65184 0.00048 0.00097 0.00000 0.00098 -1.65087 D134 -0.68991 0.00010 0.02081 0.00000 0.02081 -0.66910 D135 2.27447 0.00027 0.01452 0.00000 0.01453 2.28900 D136 -2.51285 0.00009 0.01336 0.00000 0.01337 -2.49948 D137 0.45153 0.00026 0.00707 0.00000 0.00708 0.45862 D138 0.15962 -0.00003 0.00425 0.00000 0.00424 0.16386 D139 1.72059 0.00002 -0.00436 0.00000 -0.00436 1.71623 D140 0.62244 -0.00009 -0.01157 0.00000 -0.01157 0.61086 D141 -2.20113 -0.00022 -0.02065 0.00000 -0.02065 -2.22178 D142 2.42961 -0.00015 -0.00012 0.00000 -0.00011 2.42950 D143 -0.39395 -0.00028 -0.00919 0.00000 -0.00919 -0.40315 D144 -0.18151 0.00027 0.00485 0.00000 0.00485 -0.17666 D145 -1.76063 0.00021 0.01677 0.00000 0.01677 -1.74386 D146 -0.15341 -0.00032 -0.05518 0.00000 -0.05517 -0.20858 D147 2.25595 -0.00026 -0.01947 0.00000 -0.01948 2.23646 D148 -1.98422 -0.00013 -0.05091 0.00000 -0.05090 -2.03513 D149 0.42513 -0.00008 -0.01521 0.00000 -0.01522 0.40991 D150 0.24067 0.00009 0.00464 0.00000 0.00464 0.24531 D151 1.73737 0.00012 0.01591 0.00000 0.01592 1.75329 D152 0.17263 0.00065 0.07218 0.00000 0.07216 0.24479 D153 -2.19322 -0.00034 -0.00916 0.00000 -0.00915 -2.20237 D154 1.96686 0.00056 0.07936 0.00000 0.07934 2.04620 D155 -0.39899 -0.00043 -0.00198 0.00000 -0.00197 -0.40096 D156 -0.21550 0.00013 -0.00386 0.00000 -0.00386 -0.21936 D157 -1.76892 0.00013 -0.00065 0.00000 -0.00065 -1.76957 D158 -1.20374 -0.00066 -0.00370 0.00000 -0.00370 -1.20744 D159 1.63386 -0.00051 0.00754 0.00000 0.00755 1.64140 D160 1.30507 0.00063 -0.00926 0.00000 -0.00924 1.29583 D161 -1.66105 0.00045 -0.00357 0.00000 -0.00356 -1.66461 D162 -0.57728 -0.00053 -0.09999 0.00000 -0.09995 -0.67723 D163 1.62386 -0.00023 0.00300 0.00000 0.00299 1.62686 D164 0.61350 0.00040 0.08585 0.00000 0.08582 0.69933 D165 -1.67162 0.00029 0.01896 0.00000 0.01895 -1.65266 Item Value Threshold Converged? Maximum Force 0.004408 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.485011 0.001800 NO RMS Displacement 0.096645 0.001200 NO Predicted change in Energy=-2.530896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.652240 0.968966 0.400345 2 16 0 0.997252 -0.356429 -1.896027 3 52 0 0.454138 -0.343116 6.607561 4 6 0 -0.677239 0.384861 -2.439981 5 48 0 3.288563 -0.244969 6.058104 6 6 0 -1.497870 -0.643664 -3.177658 7 48 0 -0.611821 2.216849 5.821703 8 8 0 -2.285703 -1.403116 -2.310537 9 48 0 -0.788188 -2.434515 5.007928 10 8 0 -1.516228 -0.830735 -4.400228 11 52 0 4.479156 0.544089 1.020078 12 52 0 0.033704 3.379604 0.751547 13 1 0 -1.218908 0.752577 -1.567805 14 52 0 0.036324 -1.634549 0.953896 15 1 0 -0.445485 1.208378 -3.118706 16 52 0 5.103688 1.999225 6.080064 17 1 0 -2.801536 -2.066661 -2.824135 18 52 0 5.026008 -2.425815 5.313979 19 48 0 4.631576 -1.973011 2.417159 20 48 0 4.854600 2.412904 3.170753 21 52 0 -3.261783 2.783418 4.811780 22 52 0 0.618426 4.829486 5.777875 23 52 0 0.420531 -5.018298 4.439276 24 52 0 -3.533188 -2.511913 4.055941 25 48 0 1.406171 4.639600 2.942255 26 48 0 -2.417614 2.537068 2.006449 27 48 0 -2.801125 -1.500289 1.379806 28 48 0 1.239358 -4.118054 1.764515 29 48 0 3.439405 4.307721 5.735332 30 48 0 3.255602 -4.497274 4.464427 31 52 0 4.228156 5.242746 3.020675 32 52 0 4.020886 -4.694384 1.561673 33 48 0 -4.274353 0.263880 3.915989 34 52 0 -4.479743 0.766419 0.957965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.731118 0.000000 3 Te 6.456511 8.520924 0.000000 4 C 3.719557 1.910319 9.147020 0.000000 5 Cd 6.013437 8.278329 2.888859 9.399028 0.000000 6 C 5.032482 2.819701 9.982544 1.508465 10.410005 7 Cd 6.006189 8.293023 2.882232 8.462617 4.618380 8 O 5.336951 3.470615 9.389504 2.408479 10.121655 9 Cd 6.226491 7.427707 2.911382 7.964455 4.745196 10 O 6.026908 3.579605 11.193370 2.454413 11.524142 11 Te 2.925072 4.630147 6.943189 6.211745 5.236586 12 Te 2.924752 4.679318 6.951856 4.433935 7.203554 13 H 3.487683 2.499799 8.416426 1.090556 8.914420 14 Te 3.113823 3.267879 5.814318 4.013177 6.209745 15 H 4.103838 2.454599 9.890234 1.092043 10.013450 16 Te 6.725558 9.275233 5.232890 10.421922 2.886446 17 H 6.280798 4.268146 10.125557 3.266522 10.922548 18 Te 6.859348 8.514542 5.187773 10.027504 2.885919 19 Cd 4.647495 5.867301 6.137346 7.571980 4.248093 20 Cd 4.473838 6.944106 6.226666 8.136003 4.225348 21 Te 6.848402 8.543576 5.177655 8.063559 7.323352 22 Te 6.700016 9.269627 5.241296 9.432211 5.740928 23 Te 7.326486 7.886805 5.153631 8.816088 5.799213 24 Te 7.236613 7.784402 5.207035 7.664512 7.462170 25 Cd 4.471622 6.966814 6.258458 7.170207 6.091874 26 Cd 4.647819 5.938262 6.141063 5.237522 7.531010 27 Cd 5.185462 5.144625 6.266195 4.759774 7.781170 28 Cd 5.282916 5.254332 6.190462 6.451928 6.134732 29 Cd 6.542425 9.271248 5.594899 9.958481 4.566610 30 Cd 6.997665 7.918467 5.449610 9.325949 4.541254 31 Te 5.636193 8.121789 7.636152 8.802313 6.342226 32 Te 6.247615 6.317903 7.557526 7.992768 6.368004 33 Cd 6.926861 7.871095 5.474635 7.304261 7.876883 34 Te 6.160615 6.277223 7.582360 5.113771 9.347776 6 7 8 9 10 6 C 0.000000 7 Cd 9.484520 0.000000 8 O 1.396191 9.057558 0.000000 9 Cd 8.409199 4.725307 7.540972 0.000000 10 O 1.236935 10.704840 2.299244 9.571601 0.000000 11 Te 7.399769 7.195261 7.787678 7.247065 8.198445 12 Te 5.828470 5.241678 6.134363 7.252328 6.831546 13 H 2.149172 7.557610 2.517283 7.320064 3.258512 14 Te 4.517228 6.240906 4.012717 4.213661 5.632334 15 H 2.130974 8.998644 3.295366 8.912368 2.635673 16 Te 11.673511 5.725483 11.686796 7.451291 12.714892 17 H 1.962000 9.894131 0.984967 8.095067 2.379831 18 Te 10.855641 7.321013 10.613212 5.822252 11.819939 19 Cd 8.404716 7.525893 8.397895 6.024858 9.250787 20 Cd 9.486771 6.078465 9.777039 7.662490 10.412896 21 Te 8.870593 2.891927 8.319086 5.777887 10.048391 22 Te 10.706804 2.888131 10.616105 7.438890 11.840128 23 Te 8.990849 7.438024 8.121159 2.908660 9.971136 24 Te 7.743245 5.832109 6.581617 2.906423 8.854450 25 Cd 8.590673 4.270039 8.816812 7.689299 9.611297 26 Cd 6.151256 4.233154 5.846265 6.031629 7.293840 27 Cd 4.816925 6.191980 3.727430 4.252995 5.958863 28 Cd 6.632411 7.747170 6.033489 4.179112 7.510245 29 Cd 11.328473 4.559786 11.407301 7.991209 12.397242 30 Cd 9.790162 7.866295 9.283319 4.571936 10.714289 31 Te 10.288660 6.358238 10.724722 9.383668 11.178324 32 Te 8.326239 9.347458 8.099353 6.333315 9.007313 33 Cd 7.671527 4.567272 6.745608 4.541697 8.829774 34 Te 5.289923 6.381263 4.494863 6.346319 6.327997 11 12 13 14 15 11 Te 0.000000 12 Te 5.279612 0.000000 13 H 6.261673 3.721518 0.000000 14 Te 4.948697 5.018235 3.692283 0.000000 15 H 6.467063 4.463486 1.791991 4.990036 0.000000 16 Te 5.301973 7.483534 10.000963 8.072180 10.772007 17 H 8.637273 7.105342 3.468599 4.744860 4.045198 18 Te 5.249473 8.913012 9.821411 6.673333 10.689002 19 Cd 2.882856 7.250184 7.585310 4.834463 8.157425 20 Cd 2.873818 5.479791 7.880236 6.671740 8.312586 21 Te 8.905826 5.263189 6.999768 6.728983 8.561828 22 Te 7.477065 5.263842 8.599767 8.086616 9.664031 23 Te 7.687880 9.180073 8.489746 4.872909 9.830797 24 Te 9.096883 7.638829 6.902123 4.809768 8.651592 25 Cd 5.469114 2.875840 6.506967 6.722722 7.206744 26 Cd 7.246401 2.879862 4.170922 4.952986 5.649949 27 Cd 7.570428 5.678408 4.033265 2.872376 5.755217 28 Cd 5.725911 7.661239 6.393003 2.876142 7.419934 29 Cd 6.122061 6.107235 9.363479 8.351866 10.153437 30 Cd 6.227035 9.285004 9.163515 5.557227 10.186089 31 Te 5.113000 5.119929 8.419399 8.315059 8.706954 32 Te 5.286297 9.041195 8.180371 5.060505 8.757683 33 Cd 9.224356 6.187147 6.296552 5.564168 8.064692 34 Te 8.961873 5.219439 4.124651 5.114639 5.752375 16 17 18 19 20 16 Te 0.000000 17 H 12.582081 0.000000 18 Te 4.491537 11.297272 0.000000 19 Cd 5.423875 9.095664 2.958408 0.000000 20 Cd 2.949112 10.706149 5.294904 4.455771 0.000000 21 Te 8.497330 9.057721 9.801826 9.521709 8.288904 22 Te 5.312182 11.543291 8.501845 8.583341 5.530111 23 Te 8.594752 8.476499 5.356910 5.576346 8.746021 24 Te 9.952039 6.933182 8.651585 8.345023 9.766902 25 Cd 5.521690 9.794386 8.285432 7.376014 4.111210 26 Cd 8.570508 6.684030 9.538212 8.378578 7.365876 27 Cd 9.839974 4.241922 8.808991 7.519615 8.782409 28 Cd 8.424851 6.449245 5.459037 4.066239 7.596111 29 Cd 2.866677 12.363114 6.930755 7.202717 3.488577 30 Cd 6.944797 9.783657 2.854298 3.529380 7.209782 31 Te 4.543880 11.704948 8.043795 7.252180 2.902233 32 Te 8.148172 8.525591 4.498496 2.917305 7.334695 33 Cd 9.779688 7.282162 9.781899 9.304072 9.408054 34 Te 10.936081 5.014679 10.932728 9.625480 9.733310 21 22 23 24 25 21 Te 0.000000 22 Te 4.491742 0.000000 23 Te 8.635101 9.940314 0.000000 24 Te 5.355884 8.607967 4.696893 0.000000 25 Cd 5.360068 2.949125 9.822807 8.762517 0.000000 26 Cd 2.939931 5.356900 8.429548 5.562116 4.462926 27 Cd 5.508248 8.432223 5.667081 2.953134 7.605315 28 Cd 8.785011 9.826041 2.938582 5.532407 8.838065 29 Cd 6.934145 2.869142 9.887770 9.896708 3.470657 30 Cd 9.777803 9.781017 2.882659 7.084927 9.445627 31 Te 8.084277 4.561040 11.036279 11.020208 2.886786 32 Te 10.932428 10.957061 4.620398 8.249157 9.791118 33 Cd 2.859338 6.946270 7.086407 2.876445 7.236259 34 Te 4.517035 8.107489 8.342372 4.608784 7.320036 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.103658 0.000000 28 Cd 7.597541 4.829721 0.000000 29 Cd 7.165505 9.573286 9.570856 0.000000 30 Cd 9.365309 7.428374 3.390954 8.898142 0.000000 31 Te 7.246765 9.877842 9.906333 2.977542 9.894355 32 Te 9.692575 7.534929 2.847841 9.939589 3.008404 33 Cd 3.501601 3.422706 7.364184 8.897457 8.925782 34 Te 2.913227 2.851960 7.564174 9.903382 9.991862 31 32 33 34 31 Te 0.000000 32 Te 10.045804 0.000000 33 Cd 9.893602 9.946767 0.000000 34 Te 10.005988 10.121538 3.007431 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.155923 -0.277481 3.036212 2 16 0 -1.663323 0.588508 4.879961 3 52 0 0.283874 0.158080 -3.404320 4 6 0 -2.865874 -0.876140 5.120787 5 48 0 2.543703 1.488665 -2.192619 6 6 0 -4.244516 -0.377427 5.475888 7 48 0 0.379668 -2.579209 -2.506919 8 8 0 -5.016882 -0.124226 4.340683 9 48 0 -2.191290 1.385416 -2.485976 10 8 0 -4.692402 -0.202655 6.615564 11 52 0 2.491982 1.482865 3.043709 12 52 0 0.039779 -3.179251 2.689196 13 1 0 -2.899360 -1.479396 4.212892 14 52 0 -2.266634 1.171246 1.721565 15 1 0 -2.474851 -1.464131 5.953809 16 52 0 5.125256 0.440574 -1.438524 17 1 0 -5.905562 0.204919 4.609144 18 52 0 2.756959 4.256848 -1.405085 19 48 0 1.825246 3.719005 1.350783 20 48 0 4.293006 0.009018 1.357613 21 52 0 -1.851573 -4.367916 -2.076412 22 52 0 2.627834 -4.236139 -1.770960 23 52 0 -2.560486 4.238007 -2.053865 24 52 0 -4.789436 0.107568 -2.232917 25 48 0 2.397894 -3.630677 1.106171 26 48 0 -2.052478 -3.685978 0.776269 27 48 0 -4.454136 -0.360418 0.663557 28 48 0 -2.204852 3.909728 0.844586 29 48 0 4.726718 -2.382993 -1.144457 30 48 0 0.061204 5.191717 -1.327984 31 52 0 5.062396 -2.755684 1.790536 32 52 0 -0.209816 5.793488 1.607133 33 48 0 -4.138548 -2.667304 -1.845148 34 52 0 -4.906082 -3.153465 1.021763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112977 0.0110872 0.0082742 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3267.8761932777 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12170 LenP2D= 30031. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.135233169 A.U. after 14 cycles Convg = 0.7572D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12170 LenP2D= 30031. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000796742 0.000015757 -0.000127491 2 16 0.000404981 -0.000201652 0.000398168 3 52 -0.000082765 -0.000030111 -0.000105062 4 6 -0.001055529 0.000502159 -0.000527090 5 48 -0.000092412 -0.000059180 0.000212844 6 6 0.000180448 0.000115958 0.000093601 7 48 -0.000054498 0.000222638 -0.000098393 8 8 -0.000093021 -0.000133808 0.000409336 9 48 0.000388664 0.000284883 -0.000268920 10 8 -0.000041464 -0.000001752 -0.000266170 11 52 -0.000124351 0.000082899 0.000422694 12 52 -0.000082433 0.000051640 -0.000036953 13 1 0.000105508 0.000038183 0.000148143 14 52 -0.000081650 -0.000487273 0.000705219 15 1 0.000176012 0.000008576 -0.000015009 16 52 0.000054103 -0.000417682 -0.000203517 17 1 -0.000126699 -0.000241857 -0.000125738 18 52 -0.000033753 0.000408185 0.000098901 19 48 -0.000061934 -0.000473813 -0.000231389 20 48 -0.000061420 0.000502353 -0.000016070 21 52 0.000061851 0.000044354 0.000336982 22 52 -0.000102498 -0.000065206 -0.000079193 23 52 -0.000397260 -0.000101030 -0.000348852 24 52 -0.000046149 -0.000441571 -0.000034963 25 48 -0.000101100 -0.000078237 0.000095753 26 48 0.000056132 -0.000200055 -0.000362138 27 48 0.000200412 0.000378540 -0.000137820 28 48 -0.000177784 -0.000296578 0.000495228 29 48 0.000150601 0.000145932 -0.000167585 30 48 0.000340894 -0.000026875 -0.000037163 31 52 0.000094248 -0.000098315 0.000143316 32 52 0.000268358 0.000209091 -0.000254764 33 48 -0.000157249 0.000177013 -0.000024666 34 52 -0.000304985 0.000166834 -0.000091239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055529 RMS 0.000270412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000948428 RMS 0.000146216 Search for a local minimum. Step number 60 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 1 0 0 1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00001 0.00170 0.00230 0.00545 0.00602 Eigenvalues --- 0.00677 0.01016 0.01120 0.01183 0.01368 Eigenvalues --- 0.01456 0.01544 0.01732 0.01877 0.01930 Eigenvalues --- 0.02225 0.02411 0.02553 0.02814 0.03333 Eigenvalues --- 0.03704 0.03838 0.04089 0.04188 0.04465 Eigenvalues --- 0.04743 0.04991 0.05540 0.05762 0.05835 Eigenvalues --- 0.06000 0.06135 0.06249 0.06329 0.06471 Eigenvalues --- 0.06523 0.06619 0.06754 0.06803 0.06868 Eigenvalues --- 0.06972 0.07039 0.07087 0.07200 0.07294 Eigenvalues --- 0.07446 0.07525 0.07618 0.07631 0.07666 Eigenvalues --- 0.07745 0.07793 0.07864 0.07912 0.08078 Eigenvalues --- 0.08178 0.08362 0.08424 0.08596 0.08698 Eigenvalues --- 0.08897 0.08919 0.09254 0.09404 0.09728 Eigenvalues --- 0.10375 0.10467 0.10909 0.11083 0.11560 Eigenvalues --- 0.11711 0.12296 0.12741 0.13444 0.13517 Eigenvalues --- 0.14338 0.14591 0.14858 0.15108 0.15932 Eigenvalues --- 0.16690 0.16979 0.17758 0.18202 0.20037 Eigenvalues --- 0.21368 0.22954 0.24704 0.29026 0.31270 Eigenvalues --- 0.36847 0.38370 0.41254 0.47415 0.55764 Eigenvalues --- 0.87392 Eigenvalue 1 is 1.39D-05 Eigenvector: D111 D115 D116 D39 D112 1 0.28364 -0.24317 0.22058 -0.21581 -0.21322 D34 D35 D37 D38 D36 1 0.20008 -0.19951 -0.19380 0.19217 0.18646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 RFO step: Lambda=-5.89479781D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48028 -0.48028 Iteration 1 RMS(Cart)= 0.30530020 RMS(Int)= 0.22749801 Iteration 2 RMS(Cart)= 0.35585532 RMS(Int)= 0.16201571 Iteration 3 RMS(Cart)= 0.35346073 RMS(Int)= 0.11037273 Iteration 4 RMS(Cart)= 0.13984363 RMS(Int)= 0.08139706 Iteration 5 RMS(Cart)= 0.04252423 RMS(Int)= 0.07577819 Iteration 6 RMS(Cart)= 0.01240176 RMS(Int)= 0.07558848 Iteration 7 RMS(Cart)= 0.00323982 RMS(Int)= 0.07566892 Iteration 8 RMS(Cart)= 0.00095291 RMS(Int)= 0.07568766 Iteration 9 RMS(Cart)= 0.00030822 RMS(Int)= 0.07569346 Iteration 10 RMS(Cart)= 0.00010540 RMS(Int)= 0.07569525 Iteration 11 RMS(Cart)= 0.00003735 RMS(Int)= 0.07569584 Iteration 12 RMS(Cart)= 0.00001354 RMS(Int)= 0.07569605 Iteration 13 RMS(Cart)= 0.00000498 RMS(Int)= 0.07569612 Iteration 14 RMS(Cart)= 0.00000185 RMS(Int)= 0.07569615 Iteration 15 RMS(Cart)= 0.00000069 RMS(Int)= 0.07569616 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.16107 -0.00004 -0.00913 0.09990 0.09077 5.25183 R2 12.20104 -0.00026 0.00929 -0.33608 -0.36709 11.83395 R3 5.52758 -0.00014 -0.00378 -0.01212 -0.01785 5.50973 R4 5.52698 0.00008 0.01417 -0.14929 -0.13500 5.39199 R5 5.88427 0.00033 0.00992 -0.09467 0.11106 5.99534 R6 3.60998 0.00095 0.01041 -0.08484 -0.07443 3.53555 R7 5.45915 -0.00018 -0.00107 -0.01387 -0.02752 5.43164 R8 5.44663 0.00010 0.00356 -0.05303 -0.06182 5.38481 R9 5.50172 0.00001 -0.00424 0.07387 0.04013 5.54184 R10 2.85058 0.00017 -0.00455 0.05452 0.04997 2.90055 R11 2.06085 0.00008 -0.00014 0.00031 0.00017 2.06102 R12 2.06366 0.00005 -0.00107 0.00653 0.00545 2.06912 R13 5.45459 -0.00010 -0.00044 0.01673 0.01455 5.46914 R14 5.45360 -0.00015 0.00207 -0.01540 -0.02096 5.43263 R15 2.63842 0.00050 -0.00606 0.10850 0.10244 2.74085 R16 2.33747 0.00026 0.00082 -0.01227 -0.01145 2.32602 R17 5.46495 -0.00007 -0.00156 -0.00391 -0.00807 5.45688 R18 5.45778 -0.00006 -0.00230 0.03630 0.03091 5.48869 R19 1.86132 0.00029 -0.00061 0.00647 0.00586 1.86717 R20 5.49657 0.00017 0.00439 0.02289 -0.04632 5.45025 R21 5.49234 0.00015 0.00356 0.03174 -0.04945 5.44290 R22 5.44781 0.00005 0.00005 0.03495 -0.05753 5.39028 R23 5.43073 0.00000 0.00199 -0.01046 -0.00156 5.42917 R24 5.43455 0.00007 -0.00058 -0.01167 -0.00167 5.43288 R25 5.44215 -0.00001 -0.00565 0.05458 -0.03427 5.40788 R26 5.42800 0.00000 -0.00955 0.09115 0.19637 5.62437 R27 5.43512 0.00004 0.00027 0.01010 0.14434 5.57946 R28 5.57301 -0.00015 0.00169 -0.04797 -0.03389 5.53913 R29 5.41723 0.00015 0.00603 -0.05769 -0.03916 5.37807 R30 5.59058 0.00004 0.00201 0.00254 -0.01029 5.58029 R31 5.39384 0.00013 0.00510 -0.05854 -0.08786 5.30599 R32 5.51291 -0.00016 -0.00857 0.04143 -0.01138 5.50153 R33 5.48443 -0.00021 -0.00732 0.05575 0.04179 5.52622 R34 5.55566 0.00025 0.01335 -0.09515 -0.10626 5.44941 R35 5.40337 0.00006 0.00519 -0.03636 -0.05303 5.35033 R36 5.57304 -0.00013 0.00056 -0.04754 -0.03368 5.53936 R37 5.42189 0.00018 0.00704 -0.06612 -0.04742 5.37448 R38 5.55312 -0.00045 -0.01636 0.05083 0.07789 5.63101 R39 5.44744 0.00041 0.01056 -0.05847 -0.08637 5.36107 R40 5.58061 0.00000 -0.00374 0.03049 0.09755 5.67816 R41 5.43569 0.00024 0.00948 -0.03443 -0.05770 5.37799 R42 5.45524 0.00010 0.00341 -0.04611 -0.05164 5.40360 R43 5.50520 -0.00002 -0.00225 -0.03041 -0.06147 5.44373 R44 5.38942 0.00018 0.00287 -0.01961 0.02665 5.41608 R45 5.38164 0.00020 0.00749 -0.08935 -0.03588 5.34576 A1 2.29860 -0.00026 0.03004 -0.66405 -0.62201 1.67658 A2 1.91711 0.00027 0.02716 -0.10818 -0.10833 1.80878 A3 1.94791 -0.00016 -0.01967 0.13051 0.11627 2.06418 A4 1.18020 -0.00021 0.00133 -0.05585 -0.08117 1.09903 A5 1.51690 0.00001 -0.00566 0.09299 0.06620 1.58311 A6 1.52014 0.00004 -0.01220 0.15299 0.13759 1.65773 A7 1.11840 -0.00005 0.02804 -0.60818 -0.53984 0.57856 A8 2.25119 0.00000 -0.01527 0.23959 0.13497 2.38617 A9 1.92029 -0.00002 0.01282 -0.27088 -0.17771 1.74258 A10 1.96126 0.00002 0.00376 -0.10038 -0.07484 1.88642 A11 1.83519 0.00005 -0.00102 0.03590 0.03488 1.87007 A12 1.18982 -0.00003 0.00742 -0.06881 -0.04523 1.14459 A13 1.18748 -0.00001 0.00874 -0.10941 -0.09056 1.09693 A14 1.26289 -0.00007 -0.00557 0.04692 -0.03942 1.22348 A15 1.85546 -0.00004 0.00747 -0.08960 -0.07574 1.77972 A16 1.91620 -0.00011 -0.00118 0.00547 -0.03688 1.87932 A17 1.90753 0.00003 0.00451 -0.04922 -0.07757 1.82996 A18 1.92999 -0.00019 -0.00347 0.05381 0.04933 1.97932 A19 1.91611 -0.00012 -0.00638 0.07759 0.07009 1.98620 A20 1.85832 -0.00001 -0.00200 -0.00158 -0.00255 1.85577 A21 1.92922 0.00009 0.00400 -0.02312 -0.02240 1.90681 A22 1.90254 0.00023 0.00330 -0.05933 -0.05672 1.84581 A23 1.92644 0.00000 0.00453 -0.04767 -0.04519 1.88126 A24 2.26785 0.00007 0.00053 0.02613 0.01582 2.28367 A25 2.23200 0.00012 0.00026 0.01971 0.00897 2.24097 A26 1.78330 -0.00019 -0.00056 -0.04461 -0.03155 1.75175 A27 1.95427 0.00006 -0.00274 0.10055 0.09766 2.05192 A28 2.20749 -0.00004 -0.00131 -0.00583 -0.00731 2.20018 A29 2.12141 -0.00002 0.00404 -0.09493 -0.09103 2.03038 A30 2.22449 -0.00003 -0.00234 0.00582 -0.01959 2.20489 A31 2.27847 0.00001 -0.00392 0.05475 0.05267 2.33114 A32 1.78012 0.00002 0.00620 -0.05895 -0.03555 1.74457 A33 1.91570 0.00005 0.00479 -0.10861 -0.10382 1.81188 A34 2.17513 0.00009 0.00816 -0.14084 -0.10289 2.07224 A35 2.21694 -0.00007 -0.00321 0.01539 0.07567 2.29260 A36 1.88051 -0.00004 -0.00501 0.09092 -0.02436 1.85615 A37 1.85521 -0.00002 -0.00092 0.02296 -0.00950 1.84571 A38 1.76232 0.00001 0.00871 -0.14013 -0.08123 1.68109 A39 1.77032 0.00026 0.00573 -0.02724 -0.02491 1.74542 A40 1.76042 -0.00007 0.01153 -0.16498 -0.10855 1.65187 A41 1.85692 0.00001 0.00788 -0.09509 -0.13235 1.72456 A42 1.77467 0.00008 0.00084 0.03714 0.02853 1.80320 A43 2.09430 -0.00027 -0.01359 0.18984 -0.31981 1.77449 A44 2.15917 0.00004 -0.01298 0.32351 -0.19597 1.96320 A45 1.99519 0.00030 0.01111 -0.00447 -0.53508 1.46010 A46 1.61926 0.00020 0.00616 -0.03739 -0.04400 1.57525 A47 1.83393 0.00006 0.00279 -0.04437 -0.04327 1.79066 A48 1.28635 -0.00018 -0.00268 0.02908 0.01790 1.30425 A49 1.62738 0.00014 0.00535 -0.03179 -0.04721 1.58017 A50 1.82528 0.00002 0.00785 -0.10729 -0.09386 1.73143 A51 1.30460 -0.00007 -0.00528 0.07336 0.00562 1.31022 A52 2.23346 -0.00026 -0.00183 -0.03985 -0.02111 2.21235 A53 2.29336 0.00002 -0.00431 0.10917 -0.00144 2.29191 A54 1.74393 0.00023 0.00585 -0.06256 0.02608 1.77002 A55 2.28907 -0.00032 -0.00749 0.04949 0.04160 2.33066 A56 2.17386 0.00020 0.00366 -0.01226 -0.02049 2.15337 A57 1.77830 0.00011 0.00575 -0.06319 -0.04800 1.73030 A58 1.62452 0.00005 -0.00200 0.00053 -0.01085 1.61368 A59 1.83514 0.00004 0.00286 -0.03571 -0.01911 1.81603 A60 1.29627 -0.00009 -0.00435 0.05624 -0.02212 1.27414 A61 1.64098 0.00002 -0.00406 0.04464 0.02922 1.67020 A62 1.82816 0.00006 0.00414 -0.05694 -0.06236 1.76580 A63 1.27804 -0.00003 -0.00045 0.00170 0.00194 1.27997 A64 1.59241 0.00002 0.00479 -0.16597 -0.25419 1.33822 A65 1.81980 -0.00009 -0.00035 -0.02968 -0.04860 1.77120 A66 1.24351 -0.00006 0.00022 -0.03384 0.03557 1.27908 A67 1.62440 -0.00002 0.00029 -0.09425 -0.17322 1.45118 A68 1.80657 0.00003 0.00331 -0.08471 -0.10850 1.69807 A69 1.25477 -0.00007 -0.00317 0.00927 0.07323 1.32800 A70 2.25645 -0.00001 0.00279 -0.06363 -0.05303 2.20341 A71 2.18801 0.00015 -0.00257 0.04755 0.03447 2.22248 A72 1.79419 -0.00012 0.00128 -0.00678 -0.00645 1.78774 A73 2.25971 -0.00013 -0.00031 -0.02925 -0.00738 2.25233 A74 2.24402 0.00007 -0.00207 0.06425 -0.03858 2.20543 A75 1.76308 0.00008 0.00187 -0.02508 0.05104 1.81412 A76 1.94254 -0.00023 0.01969 -0.47466 -0.34070 1.60184 A77 2.21011 0.00036 0.01425 -0.09095 -0.14745 2.06266 A78 1.83423 0.00007 0.00516 -0.02385 -0.17402 1.66021 A79 1.98725 -0.00016 0.01864 -0.41332 -0.27527 1.71198 A80 2.16907 -0.00015 -0.00323 -0.00586 0.00141 2.17047 A81 1.84938 0.00031 0.00490 0.02133 -0.10577 1.74361 A82 2.36810 -0.00015 -0.00258 0.03929 0.04130 2.40940 A83 2.40952 -0.00008 -0.00887 0.11931 0.10541 2.51492 A84 1.57948 -0.00010 -0.00673 0.08979 0.06782 1.64731 A85 1.56559 -0.00001 0.00244 -0.03657 -0.07301 1.49258 A86 2.40959 -0.00007 -0.00474 0.07885 0.07057 2.48016 A87 1.58400 -0.00024 -0.00842 0.06953 0.00984 1.59385 D1 1.59316 -0.00031 0.01292 -0.66420 -0.69702 0.89613 D2 -2.87191 -0.00017 0.04572 -1.03363 -0.90584 2.50543 D3 -0.26137 -0.00002 0.02975 -0.58320 -0.57017 -0.83154 D4 1.59285 -0.00001 0.04056 -0.75292 -0.73198 0.86087 D5 2.08222 0.00023 0.03142 -0.14993 -0.08489 1.99733 D6 -2.12069 0.00021 0.02969 -0.14230 -0.08360 -2.20429 D7 -0.02388 0.00030 0.03370 -0.16777 -0.09529 -0.11917 D8 0.09203 -0.00006 -0.00827 0.13559 0.09380 0.18583 D9 2.17231 -0.00008 -0.01001 0.14321 0.09508 2.26739 D10 -2.01407 0.00000 -0.00599 0.11774 0.08340 -1.93067 D11 -2.16491 -0.00005 0.00541 -0.07856 -0.04112 -2.20603 D12 -0.08464 -0.00007 0.00368 -0.07094 -0.03983 -0.12446 D13 2.01217 0.00001 0.00769 -0.09641 -0.05151 1.96066 D14 2.08254 -0.00007 0.00215 -0.05863 -0.02774 2.05480 D15 -2.12037 -0.00009 0.00042 -0.05101 -0.02645 -2.14683 D16 -0.02357 -0.00001 0.00443 -0.07648 -0.03814 -0.06170 D17 -1.46113 0.00037 -0.02642 0.59473 0.55737 -0.90377 D18 2.98094 0.00009 -0.03541 0.66769 0.61319 -2.68906 D19 0.86946 0.00016 0.00986 -0.12091 -0.09055 0.77891 D20 -0.97165 -0.00012 0.00087 -0.04795 -0.03473 -1.00638 D21 2.33115 0.00022 -0.00900 0.11913 0.15873 2.48988 D22 0.49004 -0.00006 -0.01799 0.19210 0.21455 0.70459 D23 -0.19430 0.00021 -0.01493 0.43293 0.41402 0.21972 D24 -2.03541 -0.00007 -0.02392 0.50589 0.46984 -1.56557 D25 -2.96072 -0.00028 0.02029 -0.58153 -0.57345 2.74902 D26 1.47687 -0.00034 0.01333 -0.53543 -0.54764 0.92923 D27 0.98138 0.00004 -0.00064 0.04462 0.02884 1.01023 D28 -0.86422 -0.00002 -0.00760 0.09072 0.05465 -0.80957 D29 -0.47877 -0.00001 0.01527 -0.16741 -0.19259 -0.67136 D30 -2.32437 -0.00007 0.00830 -0.12131 -0.16678 -2.49115 D31 2.03529 0.00000 0.02354 -0.53048 -0.48105 1.55424 D32 0.18969 -0.00007 0.01658 -0.48438 -0.45524 -0.26555 D33 -1.69699 0.00037 -0.03028 1.02560 0.90345 -0.79354 D34 1.74005 0.00007 0.07386 -1.10062 -0.99939 0.74066 D35 1.44486 0.00012 -0.05522 1.09947 0.96735 2.41221 D36 -1.40129 -0.00018 0.04892 -1.02674 -0.93548 -2.33678 D37 2.77239 0.00012 -0.05647 1.07110 0.96538 -2.54541 D38 -0.07376 -0.00018 0.04767 -1.05512 -0.93745 -1.01122 D39 0.13804 0.00011 -0.05314 1.18666 1.04280 1.18084 D40 -2.70811 -0.00019 0.05100 -0.93956 -0.86004 2.71504 D41 -2.61380 0.00024 -0.01233 0.59958 0.58555 -2.02824 D42 -0.48052 0.00014 -0.01396 0.65819 0.64625 0.16573 D43 1.60496 0.00007 -0.01323 0.64252 0.62896 2.23393 D44 1.53049 -0.00004 -0.00832 0.03433 0.04546 1.57596 D45 -1.60122 0.00002 0.01581 -0.16530 -0.11462 -1.71584 D46 0.52655 -0.00004 -0.01862 0.15152 0.13287 0.65942 D47 -2.60516 0.00002 0.00551 -0.04810 -0.02721 -2.63238 D48 2.58795 -0.00009 -0.00975 0.04551 -0.00813 2.57982 D49 -0.54376 -0.00003 0.01438 -0.15411 -0.16822 -0.71198 D50 1.60058 0.00004 -0.00510 0.11182 0.05885 1.65943 D51 -1.52204 0.00003 0.00193 -0.02589 -0.05342 -1.57546 D52 2.60600 0.00002 0.00436 0.02034 0.00098 2.60697 D53 -0.51662 0.00001 0.01139 -0.11736 -0.11130 -0.62792 D54 0.53888 0.00015 -0.00059 0.08946 0.11038 0.64926 D55 -2.58374 0.00015 0.00643 -0.04824 -0.00189 -2.58563 D56 1.68281 0.00011 -0.00219 0.19343 0.18840 1.87121 D57 -1.63425 -0.00007 -0.00304 -0.08215 -0.06314 -1.69739 D58 0.66955 0.00013 -0.00847 0.25145 0.24570 0.91525 D59 -2.64751 -0.00004 -0.00932 -0.02412 -0.00584 -2.65335 D60 2.69838 0.00004 0.00239 0.11836 0.10255 2.80093 D61 -0.61868 -0.00013 0.00153 -0.15722 -0.14899 -0.76767 D62 1.54220 -0.00017 -0.01539 -0.16087 -0.17581 1.36639 D63 -1.60636 -0.00011 -0.01525 -0.19577 -0.21089 -1.81726 D64 -0.58338 0.00005 -0.00769 -0.27951 -0.28592 -0.86930 D65 2.55124 0.00011 -0.00755 -0.31441 -0.32101 2.23023 D66 -2.70373 -0.00016 -0.01784 -0.16710 -0.18616 -2.88989 D67 0.43089 -0.00009 -0.01769 -0.20200 -0.22125 0.20964 D68 -1.67339 0.00015 0.01953 -0.16056 -0.13082 -1.80421 D69 -0.38420 0.00002 0.01831 -0.13918 -0.12146 -0.50567 D70 1.46023 0.00010 0.00005 0.00082 -0.00334 1.45689 D71 2.74941 -0.00003 -0.00118 0.02220 0.00602 2.75543 D72 1.60367 -0.00006 -0.01130 0.04804 0.01977 1.62344 D73 0.29333 -0.00003 -0.00707 -0.02083 0.02181 0.31514 D74 -1.53017 -0.00002 0.00764 -0.10878 -0.10331 -1.63348 D75 -2.84051 0.00002 0.01187 -0.17766 -0.10127 -2.94178 D76 -3.13459 0.00007 -0.00814 0.03877 0.03119 -3.10340 D77 0.01358 0.00001 -0.00825 0.07135 0.06254 0.07612 D78 -1.62999 0.00002 0.00533 -0.08251 -0.06450 -1.69449 D79 -0.32916 -0.00007 0.00026 -0.02341 -0.08967 -0.41883 D80 1.49686 0.00002 -0.00014 0.02534 0.01883 1.51570 D81 2.79769 -0.00006 -0.00521 0.08443 -0.00634 2.79135 D82 1.65083 0.00001 -0.00656 0.08781 0.07918 1.73001 D83 0.36451 0.00004 -0.00510 0.07452 0.07229 0.43680 D84 -1.47537 0.00001 -0.00085 -0.02420 -0.01249 -1.48786 D85 -2.76168 0.00003 0.00061 -0.03749 -0.01939 -2.78107 D86 -1.75274 -0.00008 -0.00066 -0.11596 -0.15826 -1.91101 D87 -0.51432 -0.00013 0.00086 -0.19243 -0.18314 -0.69747 D88 1.53572 0.00007 0.00017 0.11657 0.02478 1.56050 D89 2.77414 0.00002 0.00169 0.04010 -0.00010 2.77404 D90 1.71401 -0.00002 -0.00411 0.10323 0.13680 1.85081 D91 0.45546 0.00005 -0.00086 0.11406 0.08706 0.54252 D92 -1.57899 -0.00016 -0.00376 -0.15320 -0.09993 -1.67892 D93 -2.83753 -0.00009 -0.00050 -0.14237 -0.14968 -2.98721 D94 -1.81903 -0.00001 -0.00763 0.10008 0.03263 -1.78641 D95 1.11874 -0.00001 -0.00931 0.14777 0.06598 1.18471 D96 0.01629 0.00009 0.00353 -0.05453 -0.06524 -0.04894 D97 2.95406 0.00009 0.00185 -0.00684 -0.03189 2.92217 D98 1.82480 0.00004 0.00738 -0.07560 -0.08337 1.74143 D99 -0.95176 0.00005 -0.00191 0.04715 0.02850 -0.92326 D100 -0.08317 -0.00002 0.00447 -0.05279 -0.04762 -0.13079 D101 -2.85973 -0.00001 -0.00481 0.06997 0.06425 -2.79548 D102 -1.83295 0.00002 -0.00547 0.05688 0.07757 -1.75538 D103 0.93653 0.00007 0.00073 -0.03604 -0.01275 0.92378 D104 0.07748 0.00003 0.00626 -0.08081 -0.08398 -0.00650 D105 2.84696 0.00008 0.01246 -0.17373 -0.17430 2.67266 D106 1.79290 -0.00007 0.00626 -0.07944 -0.02108 1.77182 D107 -1.11755 -0.00016 0.00963 -0.14589 -0.06481 -1.18235 D108 -0.04242 -0.00002 -0.00871 0.11378 0.12225 0.07982 D109 -2.95287 -0.00011 -0.00535 0.04733 0.07853 -2.87435 D110 -2.08172 -0.00031 0.03115 -0.81050 -0.69383 -2.77556 D111 0.18113 -0.00008 0.07678 -1.56430 -1.26763 -1.08650 D112 0.79086 -0.00007 -0.06457 1.17560 0.76704 1.55790 D113 3.05371 0.00016 -0.01894 0.42180 0.19325 -3.03623 D114 2.03126 0.00014 -0.03929 0.82664 0.77752 2.80878 D115 -0.26754 0.00000 -0.06707 1.33765 1.19290 0.92536 D116 -0.82995 -0.00006 0.06045 -1.21722 -0.89848 -1.72843 D117 -3.12876 -0.00020 0.03267 -0.70620 -0.48310 2.67133 D118 -0.58903 -0.00011 -0.00713 0.06702 0.07344 -0.51559 D119 2.24739 -0.00009 0.00096 -0.03263 -0.02011 2.22728 D120 -2.41988 -0.00012 -0.00834 0.10324 0.10669 -2.31319 D121 0.41654 -0.00010 -0.00026 0.00359 0.01314 0.42968 D122 0.18653 -0.00001 -0.00845 0.05899 0.05240 0.23893 D123 1.73083 0.00014 -0.00338 0.04003 0.02258 1.75341 D124 0.70105 0.00002 -0.00605 0.11572 0.11608 0.81713 D125 -2.28579 0.00003 -0.00405 0.06301 0.09168 -2.19410 D126 2.52031 0.00001 0.00073 0.01221 0.03139 2.55169 D127 -0.46653 0.00002 0.00274 -0.04051 0.00699 -0.45954 D128 -0.14046 0.00009 -0.00146 0.06623 0.03429 -0.10617 D129 -1.70089 -0.00003 -0.00370 0.05139 0.05731 -1.64358 D130 -1.31419 -0.00022 -0.00222 -0.04404 -0.00190 -1.31609 D131 1.66469 -0.00026 -0.00395 -0.00948 0.02170 1.68639 D132 1.21247 -0.00016 0.00506 -0.07761 -0.08185 1.13062 D133 -1.65087 -0.00006 0.00047 -0.00200 -0.01633 -1.66720 D134 -0.66910 0.00002 0.00999 -0.12466 -0.11763 -0.78673 D135 2.28900 0.00010 0.00698 -0.06184 -0.08936 2.19964 D136 -2.49948 -0.00002 0.00642 -0.08633 -0.10143 -2.60091 D137 0.45862 0.00006 0.00340 -0.02351 -0.07315 0.38546 D138 0.16386 -0.00003 0.00204 -0.01774 0.02598 0.18985 D139 1.71623 -0.00002 -0.00209 0.00858 0.01412 1.73034 D140 0.61086 -0.00003 -0.00556 0.06163 0.04972 0.66058 D141 -2.22178 -0.00011 -0.00992 0.12635 0.11249 -2.10930 D142 2.42950 0.00002 -0.00005 -0.01093 -0.02382 2.40568 D143 -0.40315 -0.00006 -0.00442 0.05379 0.03895 -0.36420 D144 -0.17666 -0.00003 0.00233 -0.02758 -0.02578 -0.20244 D145 -1.74386 -0.00002 0.00805 -0.09334 -0.07586 -1.81972 D146 -0.20858 -0.00004 -0.02649 0.52608 0.42855 0.21997 D147 2.23646 -0.00010 -0.00936 0.13666 0.20216 2.43862 D148 -2.03513 0.00006 -0.02445 0.49794 0.39559 -1.63954 D149 0.40991 0.00000 -0.00731 0.10852 0.16920 0.57911 D150 0.24531 -0.00003 0.00223 0.05943 0.06450 0.30981 D151 1.75329 0.00001 0.00764 -0.12050 -0.18426 1.56903 D152 0.24479 0.00020 0.03466 -0.53838 -0.42318 -0.17839 D153 -2.20237 -0.00017 -0.00440 0.03288 -0.04426 -2.24663 D154 2.04620 0.00024 0.03811 -0.59726 -0.49161 1.55459 D155 -0.40096 -0.00013 -0.00095 -0.02599 -0.11269 -0.51365 D156 -0.21936 0.00003 -0.00185 -0.02010 -0.00665 -0.22600 D157 -1.76957 0.00008 -0.00031 0.05134 0.12904 -1.64053 D158 -1.20744 0.00007 -0.00178 0.04491 0.05119 -1.15625 D159 1.64140 0.00011 0.00362 -0.04207 -0.03337 1.60803 D160 1.29583 0.00003 -0.00444 0.08116 0.00506 1.30090 D161 -1.66461 -0.00002 -0.00171 0.03297 -0.02644 -1.69104 D162 -0.67723 0.00003 -0.04801 0.93094 0.74659 0.06936 D163 1.62686 0.00012 0.00144 0.03915 0.09679 1.72365 D164 0.69933 0.00011 0.04122 -0.78513 -0.62402 0.07530 D165 -1.65266 0.00015 0.00910 -0.13528 -0.13954 -1.79220 Item Value Threshold Converged? Maximum Force 0.000948 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 7.359295 0.001800 NO RMS Displacement 1.114574 0.001200 NO Predicted change in Energy=-5.534339D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.906107 1.897594 0.273504 2 16 0 0.898224 -0.065042 -1.416437 3 52 0 -0.064112 -0.740817 5.600123 4 6 0 -0.901154 -0.309776 -0.966170 5 48 0 2.793958 -0.620297 5.319941 6 6 0 -1.209114 -1.713093 -0.425989 7 48 0 -0.818395 1.967188 5.133739 8 8 0 -0.854239 -1.994754 0.951830 9 48 0 -1.122541 -2.222388 3.301228 10 8 0 -1.770769 -2.619181 -1.041296 11 52 0 4.633861 1.014349 0.802763 12 52 0 0.396648 4.295231 0.611556 13 1 0 -1.285959 0.436107 -0.269683 14 52 0 0.295033 -0.478945 1.623267 15 1 0 -1.466974 -0.219540 -1.899215 16 52 0 4.690269 1.413970 6.121089 17 1 0 -1.102922 -2.943654 1.070236 18 52 0 4.590771 -2.685657 4.442232 19 48 0 4.416588 -1.695736 1.665597 20 48 0 4.903893 2.327125 3.343980 21 52 0 -3.297492 2.875448 3.964245 22 52 0 0.395745 4.523934 5.785636 23 52 0 -0.018482 -4.817380 2.696749 24 52 0 -3.669840 -2.093344 1.963136 25 48 0 1.584941 4.963539 3.142700 26 48 0 -2.112759 3.133211 1.347815 27 48 0 -2.076647 -0.689192 -0.162572 28 48 0 0.985837 -3.108474 0.471844 29 48 0 3.137000 3.795251 5.993387 30 48 0 2.742561 -4.383706 3.183452 31 52 0 4.371481 5.173954 3.748856 32 52 0 3.622224 -4.108139 0.242615 33 48 0 -4.185058 0.665907 2.432491 34 52 0 -3.833681 1.567306 -0.350650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.779149 0.000000 3 Te 6.262256 7.114413 0.000000 4 C 3.780210 1.870935 6.633448 0.000000 5 Cd 5.709167 7.020036 2.874298 7.298319 0.000000 6 C 4.819850 2.852706 6.210505 1.534905 7.087629 7 Cd 5.572221 7.069763 2.849517 6.511552 4.447342 8 O 4.819752 3.521875 4.878861 2.553444 5.854815 9 Cd 5.942565 5.567225 2.932617 4.681643 4.688375 10 O 5.970710 3.713203 7.109808 2.468851 8.080693 11 Te 2.915626 4.477155 6.940188 5.959767 5.144143 12 Te 2.853316 4.834906 7.103512 5.037817 7.216537 13 H 3.552504 2.517310 6.110047 1.090647 7.000400 14 Te 3.172596 3.126493 4.001617 2.857388 4.464303 15 H 4.536590 2.418906 7.647210 1.094929 8.392399 16 Te 6.494590 8.566294 5.245822 9.190460 2.894146 17 H 5.755582 4.298201 5.143101 3.335412 6.216401 18 Te 6.752178 7.404494 5.176007 8.065784 2.874826 19 Cd 4.599181 4.953483 6.038960 6.093068 4.140498 20 Cd 4.312660 6.665540 6.259674 7.696051 4.128383 21 Te 6.454085 7.429822 5.119396 6.340116 7.152895 22 Te 6.289870 8.554592 5.288052 8.404379 5.694859 23 Te 7.393716 6.351642 5.005000 5.874911 5.692666 24 Te 7.062127 6.033467 5.297007 4.407671 7.430928 25 Cd 4.211348 6.822312 6.426350 7.132414 6.114027 26 Cd 4.339606 5.189984 6.106322 4.321652 7.344554 27 Cd 4.769063 3.288099 6.104229 1.473604 7.333859 28 Cd 5.093815 3.582703 5.745210 3.668969 5.741460 29 Cd 6.150875 8.649825 5.565760 9.032905 4.479763 30 Cd 6.972962 6.573540 5.195031 6.862429 4.327871 31 Te 5.375005 8.135776 7.621429 8.950053 6.207273 32 Te 6.246187 5.149686 7.323307 6.029070 6.215328 33 Cd 6.578798 6.417810 5.384698 4.825647 7.661485 34 Te 5.783064 5.117752 7.412744 3.535818 8.992597 6 7 8 9 10 6 C 0.000000 7 Cd 6.678900 0.000000 8 O 1.450398 5.760784 0.000000 9 Cd 3.762848 4.582919 2.375600 0.000000 10 O 1.230876 7.750668 2.280896 4.408533 0.000000 11 Te 6.564230 7.027970 6.260684 7.060804 7.590940 12 Te 6.305151 5.229365 6.422182 7.212602 7.432275 13 H 2.156246 5.635583 2.754553 4.454852 3.188293 14 Te 2.825779 4.421166 2.017258 2.804400 3.993500 15 H 2.113667 7.393571 3.413984 5.583426 2.566435 16 Te 9.351228 5.623726 8.311571 7.413736 10.455194 17 H 1.940166 6.380391 0.988066 2.344768 2.238274 18 Te 7.634404 7.168419 6.504490 5.844523 8.398970 19 Cd 6.001963 7.269806 5.327335 5.799535 6.816408 20 Cd 8.240441 6.006445 7.586640 7.551013 9.394024 21 Te 6.685072 2.887659 6.225993 5.581929 7.587969 22 Te 8.947646 2.904489 8.211056 7.347812 10.115576 23 Te 4.561326 7.253216 3.422054 2.884150 4.677133 24 Te 3.450751 5.888242 2.993337 2.880257 3.592991 25 Cd 8.069677 4.326474 7.692031 7.680699 9.287855 26 Cd 5.239239 4.167518 5.294970 5.786086 6.238175 27 Cd 1.367617 6.057265 2.107288 3.906267 2.142563 28 Cd 2.751545 7.123964 2.203778 3.638107 3.182432 29 Cd 9.509939 4.441392 8.652829 7.848783 10.710644 30 Cd 5.981302 7.537764 4.860474 4.429919 6.429012 31 Te 9.798152 6.255882 9.301714 9.224453 11.018427 32 Te 5.433701 8.975066 5.000811 5.951804 5.740192 33 Cd 4.763065 4.508270 4.512851 4.298367 5.356098 34 Te 4.201791 6.271393 4.823048 5.920158 4.717973 11 12 13 14 15 11 Te 0.000000 12 Te 5.362343 0.000000 13 H 6.043903 4.301231 0.000000 14 Te 4.661393 4.881255 2.630611 0.000000 15 H 6.785525 5.491832 1.765791 3.947131 0.000000 16 Te 5.333617 7.555912 8.804174 6.567467 10.242328 17 H 6.974812 7.406791 3.640284 2.887024 4.046105 18 Te 5.190149 8.999864 8.153742 5.591914 9.109993 19 Cd 2.852412 7.291270 6.388201 4.297626 7.035862 20 Cd 2.872992 5.626263 7.412744 5.663609 8.635076 21 Te 8.738708 5.186808 5.284202 5.444113 6.878220 22 Te 7.423466 5.179132 7.497022 6.508784 9.221021 23 Te 7.696787 9.357352 6.164847 4.480253 6.660416 24 Te 8.941793 7.692658 4.131161 4.294417 4.825092 25 Cd 5.510656 2.874955 6.354845 5.795962 7.848529 26 Cd 7.092499 2.861729 3.251810 4.349829 4.711814 27 Cd 6.990339 5.617912 1.379478 2.976288 1.899528 28 Cd 5.515003 7.428426 4.274924 2.952525 4.470363 29 Cd 6.075902 6.060001 8.370929 6.741178 9.980396 30 Cd 6.195458 9.351038 7.168244 4.865360 7.803459 31 Te 5.103981 5.139465 8.402528 7.286345 9.750798 32 Te 5.251386 9.008723 6.708419 5.113458 6.753412 33 Cd 8.975007 6.122077 3.969802 4.694331 5.189959 34 Te 8.563608 5.124753 2.788737 5.012960 3.345471 16 17 18 19 20 16 Te 0.000000 17 H 8.835217 0.000000 18 Te 4.431185 6.622315 0.000000 19 Cd 5.440274 5.690057 2.952962 0.000000 20 Cd 2.931181 8.308600 5.141224 4.386097 0.000000 21 Te 8.401918 6.859546 9.663284 9.256702 8.243064 22 Te 5.312941 8.958006 8.448739 8.475034 5.577729 23 Te 8.528081 2.707841 5.369932 5.520669 8.700151 24 Te 9.974029 2.847695 8.644910 8.101663 9.744546 25 Cd 5.577930 8.604848 8.320697 7.385527 4.243423 26 Cd 8.486526 6.166451 9.400637 8.127244 7.339472 27 Cd 9.470947 2.747827 8.345332 6.820370 8.373889 28 Cd 8.129532 2.179025 5.379434 3.897555 7.290134 29 Cd 2.845954 9.360940 6.820682 7.107605 3.506660 30 Cd 6.785008 4.618135 2.807807 3.511614 7.052119 31 Te 4.457196 10.150845 7.893184 7.178764 2.924350 32 Te 8.135777 4.936394 4.538537 2.911285 7.257669 33 Cd 9.640373 4.938039 9.606624 8.952866 9.284368 34 Te 10.703487 5.461202 10.584461 9.098332 9.516974 21 22 23 24 25 21 Te 0.000000 22 Te 4.435648 0.000000 23 Te 8.458016 9.847485 0.000000 24 Te 5.369541 8.656146 4.614215 0.000000 25 Cd 5.373380 2.931305 9.921502 8.877144 0.000000 26 Cd 2.883702 5.284029 8.331718 5.488169 4.499410 27 Cd 5.588178 8.286772 5.427126 3.004753 7.502361 28 Cd 8.145618 9.318704 2.979802 4.992972 8.523485 29 Cd 6.809269 2.844050 9.746912 9.861620 3.449667 30 Cd 9.475611 9.572093 2.836955 6.917646 9.418744 31 Te 8.008912 4.514142 10.963825 10.984774 2.859459 32 Te 10.512064 10.753974 4.447532 7.758466 9.739423 33 Cd 2.831275 6.863798 6.891779 2.845911 7.229587 34 Te 4.540600 8.017712 8.037823 4.333683 7.286930 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.110151 0.000000 28 Cd 7.023337 3.954013 0.000000 29 Cd 7.041279 9.229744 9.098152 0.000000 30 Cd 9.134974 6.933259 3.473488 8.657174 0.000000 31 Te 7.209369 9.552702 9.528904 2.909069 9.711948 32 Te 9.303153 6.658116 2.828854 9.786235 3.081926 33 Cd 3.399785 3.607775 6.695389 8.722690 8.605489 34 Te 2.880697 2.866064 6.765143 9.685088 9.547323 31 32 33 34 31 Te 0.000000 32 Te 9.950496 0.000000 33 Cd 9.760619 9.409608 0.000000 34 Te 9.855888 9.388992 2.946499 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.720551 -0.307280 2.904472 2 16 0 -1.952359 -0.069996 3.627604 3 52 0 -0.216032 0.203380 -3.266256 4 6 0 -2.912772 -1.306385 2.603228 5 48 0 1.278545 2.368175 -2.108029 6 6 0 -3.919000 -0.653802 1.645326 7 48 0 1.237463 -2.072083 -2.355559 8 8 0 -3.401966 -0.079543 0.417908 9 48 0 -2.793041 0.055505 -1.874350 10 8 0 -5.139312 -0.605801 1.798911 11 52 0 1.709108 2.433307 3.017650 12 52 0 1.856425 -2.921156 2.767157 13 1 0 -2.282396 -1.999599 2.045024 14 52 0 -1.389916 -0.025828 0.552435 15 1 0 -3.510889 -1.892218 3.308864 16 52 0 4.127044 2.711546 -1.728258 17 1 0 -4.200683 0.307650 -0.016151 18 52 0 0.332889 4.960512 -1.301713 19 48 0 -0.104973 3.976286 1.447753 20 48 0 3.836701 2.080691 1.119468 21 52 0 0.148119 -4.688127 -1.800389 22 52 0 4.058871 -2.597876 -1.909181 23 52 0 -4.396627 2.443910 -1.668545 24 52 0 -4.570573 -2.158657 -1.390880 25 48 0 3.981906 -2.158207 0.987942 26 48 0 -0.057530 -4.139723 1.023208 27 48 0 -3.505282 -1.935896 1.409847 28 48 0 -3.453064 2.007426 1.124014 29 48 0 5.044594 0.031266 -1.456870 30 48 0 -2.416966 4.411137 -1.159358 31 52 0 5.854096 -0.025191 1.336730 32 52 0 -2.898165 4.678285 1.873025 33 48 0 -2.584610 -4.192236 -1.250478 34 52 0 -2.813190 -4.707470 1.641605 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0128460 0.0121514 0.0086976 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3639.6320563142 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. Warning! Te atom 22 may be hypervalent but has no d functions. Warning! Te atom 23 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12553 LenP2D= 32856. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -967.732461125 A.U. after 22 cycles Convg = 0.5134D-08 -V/T = 2.2171 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12553 LenP2D= 32856. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000538891 -0.007002206 0.000201785 2 16 0.011162284 0.003981906 -0.028017290 3 52 0.001277525 0.001873264 0.015379553 4 6 0.583276395 0.177908100 -0.439286691 5 48 -0.003392849 0.001020631 0.003236106 6 6 0.572209918 -0.699815723 -0.205862717 7 48 0.001737332 -0.000403863 0.001877549 8 8 -0.016028597 -0.085327481 -0.063918454 9 48 -0.008816998 -0.000524930 0.056346675 10 8 0.006672147 -0.055552120 -0.040213851 11 52 0.002415186 0.004387195 -0.001416308 12 52 0.001118049 0.003802493 -0.003200169 13 1 0.142204450 0.186187565 -0.027285868 14 52 0.107777557 0.115565742 0.117432849 15 1 0.026430626 0.007986547 -0.026420202 16 52 0.001018753 -0.003127794 -0.000354331 17 1 -0.016773624 -0.040811697 0.017409072 18 52 0.002808324 -0.001274675 0.000363027 19 48 -0.000476653 -0.002019712 -0.000649037 20 48 -0.000731584 0.002511446 0.000872989 21 52 -0.004366103 0.001673086 0.001355889 22 52 -0.002558862 -0.000303325 0.001046742 23 52 -0.007827164 -0.007947110 -0.001077945 24 52 -0.021947974 0.002281090 0.004219849 25 48 -0.001637448 -0.000801385 0.000369355 26 48 0.002900082 0.003876140 0.000648393 27 48 -1.447638372 0.418956666 0.636476460 28 48 0.074065630 -0.037418192 -0.010896919 29 48 -0.000166503 -0.000322448 0.003784489 30 48 0.001764938 -0.000920736 -0.004220298 31 52 0.004419251 0.003207826 -0.004618866 32 52 0.000967263 0.002763598 -0.001401281 33 48 -0.002469475 -0.003081836 0.003574311 34 52 -0.009932394 0.008671934 -0.005754866 ------------------------------------------------------------------- Cartesian Forces: Max 1.447638372 RMS 0.203589184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 4.076746187 RMS 0.416558935 Search for a local minimum. Step number 61 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 54 55 56 57 59 60 61 58 DE= 1.40D+00 DEPred=-5.53D-02 R=-2.53D+01 Trust test=-2.53D+01 RLast= 4.87D+00 DXMaxT set to 7.50D-01 ITU= -1 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 1 0 0 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 ITU= 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.55142. Iteration 1 RMS(Cart)= 0.35738280 RMS(Int)= 0.08589407 Iteration 2 RMS(Cart)= 0.27747471 RMS(Int)= 0.03267755 Iteration 3 RMS(Cart)= 0.04456970 RMS(Int)= 0.01803442 Iteration 4 RMS(Cart)= 0.00120262 RMS(Int)= 0.01799322 Iteration 5 RMS(Cart)= 0.00003893 RMS(Int)= 0.01799319 Iteration 6 RMS(Cart)= 0.00000162 RMS(Int)= 0.01799319 Iteration 7 RMS(Cart)= 0.00000008 RMS(Int)= 0.01799319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.25183 0.37689 -0.05019 0.00000 -0.05019 5.20164 R2 11.83395 0.42528 0.20256 0.00000 0.22245 12.05640 R3 5.50973 -0.17195 0.00979 0.00000 0.01198 5.52172 R4 5.39199 0.28773 0.07465 0.00000 0.07916 5.47114 R5 5.99534 0.36036 -0.06108 0.00000 -0.11046 5.88488 R6 3.53555 -1.37080 0.04120 0.00000 0.04120 3.57675 R7 5.43164 0.02550 0.01515 0.00000 0.01640 5.44803 R8 5.38481 -0.11944 0.03414 0.00000 0.03441 5.41922 R9 5.54184 -0.19972 -0.02220 0.00000 -0.01550 5.52634 R10 2.90055 0.59339 -0.02762 0.00000 -0.02762 2.87293 R11 2.06102 0.05973 -0.00010 0.00000 -0.00010 2.06093 R12 2.06912 0.00951 -0.00302 0.00000 -0.00302 2.06609 R13 5.46914 -0.07134 -0.00803 0.00000 -0.00903 5.46012 R14 5.43263 0.04157 0.01159 0.00000 0.00842 5.44105 R15 2.74085 -0.02772 -0.05658 0.00000 -0.05658 2.68428 R16 2.32602 0.05795 0.00633 0.00000 0.00633 2.33234 R17 5.45688 -0.11683 0.00442 0.00000 0.00062 5.45751 R18 5.48869 -0.08672 -0.01708 0.00000 -0.01789 5.47080 R19 1.86717 0.04550 -0.00324 0.00000 -0.00324 1.86394 R20 5.45025 -0.03230 0.02560 0.00000 0.04271 5.49296 R21 5.44290 0.13934 0.02731 0.00000 0.04772 5.49062 R22 5.39028 0.07801 0.03172 0.00000 0.05606 5.44634 R23 5.42917 -0.02311 0.00089 0.00000 -0.00201 5.42716 R24 5.43288 -0.05127 0.00092 0.00000 -0.00310 5.42978 R25 5.40788 0.20614 0.01880 0.00000 0.04296 5.45085 R26 5.62437 0.80653 -0.10841 0.00000 -0.14393 5.48044 R27 5.57946 0.14484 -0.07958 0.00000 -0.11195 5.46751 R28 5.53913 -0.12180 0.01871 0.00000 0.01276 5.55189 R29 5.37807 -0.03138 0.02169 0.00000 0.01753 5.39560 R30 5.58029 0.10572 0.00570 0.00000 0.01104 5.59132 R31 5.30599 -0.00806 0.04852 0.00000 0.05371 5.35969 R32 5.50153 0.01227 0.00614 0.00000 0.01593 5.51747 R33 5.52622 -0.03108 -0.02316 0.00000 -0.02226 5.50396 R34 5.44941 0.13612 0.05879 0.00000 0.06687 5.51628 R35 5.35033 -0.09310 0.02932 0.00000 0.03329 5.38363 R36 5.53936 -0.14232 0.01858 0.00000 0.01194 5.55130 R37 5.37448 -0.01854 0.02625 0.00000 0.02233 5.39680 R38 5.63101 0.09860 -0.04320 0.00000 -0.05307 5.57794 R39 5.36107 -0.01563 0.04778 0.00000 0.05571 5.41678 R40 5.67816 -0.34412 -0.05384 0.00000 -0.07221 5.60595 R41 5.37799 -0.01503 0.03196 0.00000 0.04042 5.41841 R42 5.40360 0.05609 0.02853 0.00000 0.03037 5.43396 R43 5.44373 -0.07171 0.03386 0.00000 0.04229 5.48602 R44 5.41608 -0.13445 -0.01465 0.00000 -0.02520 5.39088 R45 5.34576 0.12033 0.01990 0.00000 0.01179 5.35755 A1 1.67658 1.14963 0.34344 0.00000 0.34556 2.02215 A2 1.80878 -1.05559 0.06013 0.00000 0.06841 1.87718 A3 2.06418 0.92789 -0.06440 0.00000 -0.06470 1.99948 A4 1.09903 1.20834 0.04477 0.00000 0.03492 1.13395 A5 1.58311 0.05572 -0.03660 0.00000 -0.03432 1.54878 A6 1.65773 -0.28977 -0.07605 0.00000 -0.07927 1.57846 A7 0.57856 -0.00962 0.29811 0.00000 0.30985 0.88841 A8 2.38617 -0.04182 -0.07467 0.00000 -0.05956 2.32661 A9 1.74258 0.26214 0.09820 0.00000 0.08620 1.82878 A10 1.88642 -0.42790 0.04133 0.00000 0.04192 1.92834 A11 1.87007 4.07675 -0.01925 0.00000 -0.01925 1.85082 A12 1.14459 -0.07092 0.02506 0.00000 0.02190 1.16649 A13 1.09693 0.14051 0.05007 0.00000 0.04900 1.14593 A14 1.22348 0.15496 0.02165 0.00000 0.04442 1.26790 A15 1.77972 0.03791 0.04188 0.00000 0.03868 1.81841 A16 1.87932 0.12102 0.02032 0.00000 0.03468 1.91400 A17 1.82996 0.09996 0.04284 0.00000 0.05475 1.88472 A18 1.97932 -1.47942 -0.02725 0.00000 -0.02704 1.95228 A19 1.98620 0.29875 -0.03875 0.00000 -0.03849 1.94771 A20 1.85577 0.32225 0.00137 0.00000 0.00112 1.85690 A21 1.90681 0.94034 0.01241 0.00000 0.01324 1.92005 A22 1.84581 0.01847 0.03133 0.00000 0.03152 1.87733 A23 1.88126 -0.08779 0.02499 0.00000 0.02548 1.90674 A24 2.28367 0.05253 -0.00872 0.00000 -0.00441 2.27926 A25 2.24097 -0.05099 -0.00495 0.00000 -0.00160 2.23938 A26 1.75175 -0.00428 0.01739 0.00000 0.01143 1.76318 A27 2.05192 0.23126 -0.05389 0.00000 -0.05385 1.99807 A28 2.20018 -0.11382 0.00401 0.00000 0.00405 2.20423 A29 2.03038 -0.11627 0.05026 0.00000 0.05030 2.08067 A30 2.20489 0.18503 0.01076 0.00000 0.01650 2.22139 A31 2.33114 -0.10032 -0.02910 0.00000 -0.02798 2.30316 A32 1.74457 -0.08864 0.01970 0.00000 0.01364 1.75821 A33 1.81188 0.01825 0.05732 0.00000 0.05732 1.86920 A34 2.07224 0.01703 0.05686 0.00000 0.04379 2.11603 A35 2.29260 -0.34236 -0.04177 0.00000 -0.06154 2.23106 A36 1.85615 0.29870 0.01335 0.00000 0.04900 1.90515 A37 1.84571 -0.17123 0.00522 0.00000 0.01222 1.85793 A38 1.68109 0.05512 0.04493 0.00000 0.03773 1.71882 A39 1.74542 -0.04737 0.01382 0.00000 0.01207 1.75749 A40 1.65187 0.10467 0.06003 0.00000 0.05395 1.70582 A41 1.72456 0.36008 0.07310 0.00000 0.08498 1.80954 A42 1.80320 -0.07772 -0.01572 0.00000 -0.01480 1.78841 A43 1.77449 0.48122 0.17610 0.00000 0.30573 2.08022 A44 1.96320 -0.07988 0.10783 0.00000 0.23919 2.20239 A45 1.46010 0.40269 0.29516 0.00000 0.42571 1.88581 A46 1.57525 -0.05714 0.02436 0.00000 0.02583 1.60109 A47 1.79066 -0.07753 0.02390 0.00000 0.02417 1.81482 A48 1.30425 0.10406 -0.00991 0.00000 -0.00753 1.29672 A49 1.58017 0.08892 0.02611 0.00000 0.03088 1.61104 A50 1.73143 0.02446 0.05188 0.00000 0.04772 1.77915 A51 1.31022 0.08980 -0.00318 0.00000 0.01463 1.32485 A52 2.21235 -0.09129 0.01161 0.00000 0.00557 2.21792 A53 2.29191 0.15423 0.00072 0.00000 0.03729 2.32920 A54 1.77002 -0.07087 -0.01429 0.00000 -0.04414 1.72588 A55 2.33066 0.16444 -0.02305 0.00000 -0.02022 2.31045 A56 2.15337 -0.04349 0.01135 0.00000 0.01303 2.16639 A57 1.73030 -0.11838 0.02656 0.00000 0.02305 1.75335 A58 1.61368 -0.04119 0.00595 0.00000 0.00895 1.62263 A59 1.81603 -0.11098 0.01058 0.00000 0.00528 1.82131 A60 1.27414 0.13402 0.01212 0.00000 0.03297 1.30711 A61 1.67020 -0.11056 -0.01617 0.00000 -0.01533 1.65486 A62 1.76580 0.07147 0.03445 0.00000 0.03681 1.80261 A63 1.27997 -0.04680 -0.00107 0.00000 -0.00129 1.27868 A64 1.33822 0.03085 0.14023 0.00000 0.16380 1.50201 A65 1.77120 0.02515 0.02679 0.00000 0.03264 1.80383 A66 1.27908 -0.03372 -0.01960 0.00000 -0.03466 1.24442 A67 1.45118 -0.00319 0.09552 0.00000 0.11723 1.56841 A68 1.69807 0.20610 0.05988 0.00000 0.06564 1.76370 A69 1.32800 -0.24870 -0.04042 0.00000 -0.05754 1.27046 A70 2.20341 0.11039 0.02929 0.00000 0.02995 2.23336 A71 2.22248 -0.08372 -0.01905 0.00000 -0.01764 2.20483 A72 1.78774 0.00729 0.00357 0.00000 0.00285 1.79059 A73 2.25233 -0.08877 0.00406 0.00000 -0.00397 2.24837 A74 2.20543 0.44536 0.02124 0.00000 0.05796 2.26339 A75 1.81412 -0.35116 -0.02811 0.00000 -0.05577 1.75835 A76 1.60184 0.21474 0.18817 0.00000 0.17821 1.78005 A77 2.06266 0.17351 0.08151 0.00000 0.09774 2.16040 A78 1.66021 0.25145 0.09601 0.00000 0.13179 1.79199 A79 1.71198 0.10459 0.15209 0.00000 0.14314 1.85512 A80 2.17047 -0.01888 -0.00083 0.00000 -0.00800 2.16247 A81 1.74361 0.02056 0.05839 0.00000 0.08520 1.82881 A82 2.40940 0.01009 -0.02281 0.00000 -0.02501 2.38439 A83 2.51492 0.00152 -0.05826 0.00000 -0.05435 2.46057 A84 1.64731 0.04153 -0.03750 0.00000 -0.03439 1.61292 A85 1.49258 0.10407 0.04029 0.00000 0.05459 1.54716 A86 2.48016 -0.05100 -0.03899 0.00000 -0.03455 2.44561 A87 1.59385 -0.19320 -0.00555 0.00000 0.01006 1.60391 D1 0.89613 -0.33333 0.38453 0.00000 0.39383 1.28996 D2 2.50543 -0.11389 0.50021 0.00000 0.48335 2.98879 D3 -0.83154 -0.82350 0.31486 0.00000 0.31771 -0.51383 D4 0.86087 -1.18252 0.40425 0.00000 0.40897 1.26984 D5 1.99733 -1.07304 0.04730 0.00000 0.04436 2.04169 D6 -2.20429 -1.07434 0.04656 0.00000 0.04130 -2.16299 D7 -0.11917 -1.16381 0.05306 0.00000 0.04650 -0.07266 D8 0.18583 -0.06153 -0.05185 0.00000 -0.04551 0.14032 D9 2.26739 -0.06283 -0.05258 0.00000 -0.04857 2.21882 D10 -1.93067 -0.15230 -0.04608 0.00000 -0.04337 -1.97404 D11 -2.20603 0.00520 0.02275 0.00000 0.01971 -2.18632 D12 -0.12446 0.00390 0.02202 0.00000 0.01665 -0.10781 D13 1.96066 -0.08557 0.02852 0.00000 0.02185 1.98251 D14 2.05480 0.34801 0.01533 0.00000 0.01038 2.06518 D15 -2.14683 0.34671 0.01459 0.00000 0.00732 -2.13950 D16 -0.06170 0.25724 0.02110 0.00000 0.01253 -0.04917 D17 -0.90377 -1.04333 -0.30775 0.00000 -0.30935 -1.21312 D18 -2.68906 -0.98074 -0.33867 0.00000 -0.33692 -3.02598 D19 0.77891 0.11235 0.05009 0.00000 0.04624 0.82515 D20 -1.00638 0.17494 0.01917 0.00000 0.01867 -0.98771 D21 2.48988 -0.25985 -0.08766 0.00000 -0.10416 2.38572 D22 0.70459 -0.19725 -0.11858 0.00000 -0.13173 0.57286 D23 0.21972 0.17188 -0.22853 0.00000 -0.24694 -0.02722 D24 -1.56557 0.23447 -0.25945 0.00000 -0.27451 -1.84008 D25 2.74902 1.30481 0.31652 0.00000 0.32203 3.07105 D26 0.92923 1.32076 0.30218 0.00000 0.31079 1.24002 D27 1.01023 -0.02103 -0.01591 0.00000 -0.01416 0.99607 D28 -0.80957 -0.00509 -0.03026 0.00000 -0.02539 -0.83496 D29 -0.67136 0.21788 0.10643 0.00000 0.11966 -0.55169 D30 -2.49115 0.23383 0.09208 0.00000 0.10843 -2.38272 D31 1.55424 -0.01390 0.26563 0.00000 0.27790 1.83215 D32 -0.26555 0.00205 0.25129 0.00000 0.26667 0.00112 D33 -0.79354 -1.81438 -0.49864 0.00000 -0.49164 -1.28518 D34 0.74066 -1.19145 0.55219 0.00000 0.55786 1.29852 D35 2.41221 -0.27479 -0.53424 0.00000 -0.53247 1.87974 D36 -2.33678 0.34815 0.51658 0.00000 0.51703 -1.81975 D37 -2.54541 -0.59873 -0.53317 0.00000 -0.53347 -3.07888 D38 -1.01122 0.02421 0.51765 0.00000 0.51603 -0.49518 D39 1.18084 -0.42146 -0.57582 0.00000 -0.57447 0.60637 D40 2.71504 0.20148 0.47500 0.00000 0.47503 -3.09312 D41 -2.02824 -0.73422 -0.32308 0.00000 -0.32265 -2.35089 D42 0.16573 -0.44209 -0.35657 0.00000 -0.35707 -0.19134 D43 2.23393 -0.16631 -0.34703 0.00000 -0.34695 1.88698 D44 1.57596 0.13400 -0.02520 0.00000 -0.02762 1.54834 D45 -1.71584 0.10324 0.06345 0.00000 0.05542 -1.66042 D46 0.65942 0.02862 -0.07355 0.00000 -0.07462 0.58480 D47 -2.63238 -0.00215 0.01509 0.00000 0.00842 -2.62396 D48 2.57982 0.19612 0.00433 0.00000 0.01867 2.59849 D49 -0.71198 0.16535 0.09298 0.00000 0.10172 -0.61026 D50 1.65943 0.13671 -0.03254 0.00000 -0.02101 1.63842 D51 -1.57546 0.06290 0.02948 0.00000 0.03476 -1.54070 D52 2.60697 0.10411 -0.00047 0.00000 0.00819 2.61517 D53 -0.62792 0.03030 0.06155 0.00000 0.06396 -0.56396 D54 0.64926 -0.07538 -0.06088 0.00000 -0.06829 0.58097 D55 -2.58563 -0.14918 0.00114 0.00000 -0.01253 -2.59815 D56 1.87121 -0.22072 -0.10392 0.00000 -0.10394 1.76726 D57 -1.69739 -0.22805 0.03478 0.00000 0.02859 -1.66881 D58 0.91525 -0.15168 -0.13561 0.00000 -0.13721 0.77804 D59 -2.65335 -0.15901 0.00308 0.00000 -0.00468 -2.65803 D60 2.80093 -0.02088 -0.05651 0.00000 -0.05184 2.74909 D61 -0.76767 -0.02822 0.08218 0.00000 0.08069 -0.68698 D62 1.36639 0.11680 0.09671 0.00000 0.09659 1.46298 D63 -1.81726 0.14943 0.11606 0.00000 0.11602 -1.70124 D64 -0.86930 0.09983 0.15755 0.00000 0.15726 -0.71205 D65 2.23023 0.13246 0.17690 0.00000 0.17669 2.40692 D66 -2.88989 -0.26089 0.10238 0.00000 0.10267 -2.78722 D67 0.20964 -0.22826 0.12173 0.00000 0.12210 0.33174 D68 -1.80421 -0.10672 0.07244 0.00000 0.06982 -1.73439 D69 -0.50567 -0.00863 0.06726 0.00000 0.06712 -0.43854 D70 1.45689 -0.07755 0.00184 0.00000 0.00399 1.46088 D71 2.75543 0.02053 -0.00334 0.00000 0.00129 2.75673 D72 1.62344 0.00302 -0.01108 0.00000 -0.00874 1.61471 D73 0.31514 -0.10187 -0.01213 0.00000 -0.02830 0.28684 D74 -1.63348 -0.01518 0.05708 0.00000 0.05465 -1.57883 D75 -2.94178 -0.12007 0.05603 0.00000 0.03509 -2.90670 D76 -3.10340 0.00593 -0.01732 0.00000 -0.01745 -3.12085 D77 0.07612 -0.02254 -0.03461 0.00000 -0.03449 0.04164 D78 -1.69449 0.12133 0.03565 0.00000 0.03438 -1.66011 D79 -0.41883 0.25278 0.04945 0.00000 0.07051 -0.34833 D80 1.51570 0.18101 -0.01039 0.00000 -0.00581 1.50988 D81 2.79135 0.31246 0.00341 0.00000 0.03032 2.82167 D82 1.73001 -0.06116 -0.04376 0.00000 -0.04335 1.68666 D83 0.43680 0.00277 -0.03994 0.00000 -0.04021 0.39659 D84 -1.48786 -0.10986 0.00688 0.00000 0.00253 -1.48533 D85 -2.78107 -0.04593 0.01070 0.00000 0.00567 -2.77540 D86 -1.91101 0.13940 0.08725 0.00000 0.09552 -1.81549 D87 -0.69747 0.10441 0.10100 0.00000 0.09877 -0.59870 D88 1.56050 0.27812 -0.01368 0.00000 0.01073 1.57123 D89 2.77404 0.24313 0.00007 0.00000 0.01398 2.78802 D90 1.85081 -0.10877 -0.07549 0.00000 -0.08517 1.76564 D91 0.54252 0.17831 -0.04802 0.00000 -0.04099 0.50153 D92 -1.67892 -0.14737 0.05506 0.00000 0.03714 -1.64177 D93 -2.98721 0.13971 0.08253 0.00000 0.08132 -2.90589 D94 -1.78641 -0.10255 -0.01812 0.00000 -0.00813 -1.79454 D95 1.18471 -0.18554 -0.03653 0.00000 -0.02421 1.16050 D96 -0.04894 -0.09765 0.03603 0.00000 0.03910 -0.00984 D97 2.92217 -0.18065 0.01761 0.00000 0.02303 2.94520 D98 1.74143 -0.05107 0.04608 0.00000 0.04993 1.79136 D99 -0.92326 -0.02340 -0.01574 0.00000 -0.01229 -0.93555 D100 -0.13079 0.12126 0.02633 0.00000 0.02608 -0.10471 D101 -2.79548 0.14894 -0.03550 0.00000 -0.03614 -2.83162 D102 -1.75538 -0.24477 -0.04286 0.00000 -0.05037 -1.80575 D103 0.92378 -0.13446 0.00704 0.00000 0.00167 0.92545 D104 -0.00650 0.14498 0.04640 0.00000 0.04958 0.04307 D105 2.67266 0.25528 0.09630 0.00000 0.10161 2.77427 D106 1.77182 0.04170 0.01173 0.00000 0.00254 1.77436 D107 -1.18235 0.02904 0.03589 0.00000 0.02237 -1.15998 D108 0.07982 -0.14587 -0.06754 0.00000 -0.07324 0.00659 D109 -2.87435 -0.15853 -0.04338 0.00000 -0.05341 -2.92775 D110 -2.77556 -0.19257 0.38305 0.00000 0.36196 -2.41360 D111 -1.08650 0.22682 0.70017 0.00000 0.66826 -0.41824 D112 1.55790 -0.16467 -0.42397 0.00000 -0.36383 1.19407 D113 -3.03623 0.25472 -0.10685 0.00000 -0.05753 -3.09375 D114 2.80878 -0.24846 -0.42932 0.00000 -0.42898 2.37980 D115 0.92536 -0.34746 -0.65881 0.00000 -0.65931 0.26605 D116 -1.72843 0.43719 0.49639 0.00000 0.45901 -1.26942 D117 2.67133 0.33819 0.26690 0.00000 0.22869 2.90002 D118 -0.51559 -0.09382 -0.04060 0.00000 -0.04454 -0.56013 D119 2.22728 -0.12043 0.01111 0.00000 0.00815 2.23544 D120 -2.31319 -0.02319 -0.05896 0.00000 -0.06276 -2.37594 D121 0.42968 -0.04981 -0.00725 0.00000 -0.01006 0.41962 D122 0.23893 0.03676 -0.02902 0.00000 -0.02845 0.21048 D123 1.75341 0.02305 -0.01251 0.00000 -0.00972 1.74369 D124 0.81713 0.04418 -0.06410 0.00000 -0.06351 0.75362 D125 -2.19410 0.08774 -0.05062 0.00000 -0.05717 -2.25128 D126 2.55169 0.04252 -0.01729 0.00000 -0.02253 2.52917 D127 -0.45954 0.08607 -0.00381 0.00000 -0.01619 -0.47573 D128 -0.10617 -0.03212 -0.01893 0.00000 -0.01128 -0.11745 D129 -1.64358 -0.13409 -0.03166 0.00000 -0.03399 -1.67757 D130 -1.31609 -0.07840 0.00102 0.00000 -0.00243 -1.31853 D131 1.68639 -0.15345 -0.01202 0.00000 -0.01366 1.67273 D132 1.13062 0.10331 0.04521 0.00000 0.04795 1.17858 D133 -1.66720 0.05973 0.00901 0.00000 0.01166 -1.65554 D134 -0.78673 0.02744 0.06502 0.00000 0.06568 -0.72105 D135 2.19964 0.10284 0.04938 0.00000 0.05900 2.25865 D136 -2.60091 0.13526 0.05602 0.00000 0.06348 -2.53743 D137 0.38546 0.21066 0.04038 0.00000 0.05681 0.44227 D138 0.18985 -0.10983 -0.01429 0.00000 -0.02579 0.16406 D139 1.73034 -0.08462 -0.00782 0.00000 -0.00918 1.72117 D140 0.66058 -0.04942 -0.02750 0.00000 -0.02550 0.63508 D141 -2.10930 -0.11016 -0.06218 0.00000 -0.06160 -2.17090 D142 2.40568 0.05465 0.01313 0.00000 0.01731 2.42299 D143 -0.36420 -0.00609 -0.02154 0.00000 -0.01878 -0.38298 D144 -0.20244 -0.06230 0.01425 0.00000 0.01319 -0.18924 D145 -1.81972 0.08424 0.04196 0.00000 0.04057 -1.77915 D146 0.21997 -0.01329 -0.23672 0.00000 -0.22957 -0.00960 D147 2.43862 0.00720 -0.11161 0.00000 -0.13225 2.30637 D148 -1.63954 -0.04038 -0.21852 0.00000 -0.21186 -1.85140 D149 0.57911 -0.01990 -0.09340 0.00000 -0.11454 0.46457 D150 0.30981 0.01433 -0.03553 0.00000 -0.03283 0.27698 D151 1.56903 0.02789 0.10172 0.00000 0.12321 1.69224 D152 -0.17839 0.04583 0.23389 0.00000 0.22977 0.05138 D153 -2.24663 -0.17564 0.02434 0.00000 0.04516 -2.20147 D154 1.55459 0.30201 0.27167 0.00000 0.27041 1.82500 D155 -0.51365 0.08054 0.06212 0.00000 0.08580 -0.42785 D156 -0.22600 -0.16910 0.00364 0.00000 -0.00233 -0.22834 D157 -1.64053 -0.06801 -0.07116 0.00000 -0.09552 -1.73605 D158 -1.15625 0.01674 -0.02826 0.00000 -0.03049 -1.18674 D159 1.60803 0.13587 0.01846 0.00000 0.01866 1.62669 D160 1.30090 -0.08053 -0.00287 0.00000 0.00739 1.30829 D161 -1.69104 -0.09289 0.01454 0.00000 0.02165 -1.66939 D162 0.06936 -0.18928 -0.41244 0.00000 -0.39796 -0.32860 D163 1.72365 0.21652 -0.05335 0.00000 -0.06270 1.66094 D164 0.07530 0.09447 0.34475 0.00000 0.33469 0.40999 D165 -1.79220 -0.04708 0.07708 0.00000 0.07649 -1.71571 Item Value Threshold Converged? Maximum Force 4.076746 0.000450 NO RMS Force 0.416559 0.000300 NO Maximum Displacement 4.101300 0.001800 NO RMS Displacement 0.656954 0.001200 NO Predicted change in Energy=-1.501877D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.853085 1.468532 0.344830 2 16 0 1.063051 -0.145756 -1.740038 3 52 0 0.237474 -0.535164 6.182554 4 6 0 -0.803362 0.110791 -1.922068 5 48 0 3.088795 -0.405043 5.776872 6 6 0 -1.542459 -1.207463 -2.087052 7 48 0 -0.684849 2.103327 5.541047 8 8 0 -1.843804 -1.870007 -0.867246 9 48 0 -0.945706 -2.397022 4.262719 10 8 0 -1.905611 -1.712994 -3.152822 11 52 0 4.633761 0.815310 0.960480 12 52 0 0.249045 3.853177 0.695156 13 1 0 -1.216095 0.667174 -1.079757 14 52 0 0.239694 -1.062056 1.176087 15 1 0 -0.947540 0.686989 -2.839987 16 52 0 4.947805 1.769806 6.180065 17 1 0 -2.300686 -2.712586 -1.100079 18 52 0 4.876777 -2.517476 4.982510 19 48 0 4.615159 -1.824022 2.118040 20 48 0 4.936128 2.428786 3.317012 21 52 0 -3.254941 2.840621 4.449489 22 52 0 0.542346 4.708468 5.838349 23 52 0 0.268523 -4.982872 3.725852 24 52 0 -3.641900 -2.366550 3.180313 25 48 0 1.528137 4.833695 3.073902 26 48 0 -2.257961 2.846517 1.705939 27 48 0 -2.616323 -1.144902 0.679088 28 48 0 1.223999 -3.782615 1.204128 29 48 0 3.333619 4.111934 5.932735 30 48 0 3.076407 -4.457907 3.963891 31 52 0 4.346273 5.278654 3.432769 32 52 0 3.970755 -4.471886 1.070038 33 48 0 -4.248029 0.433669 3.293398 34 52 0 -4.246566 1.179873 0.403784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.752590 0.000000 3 Te 6.379970 7.975003 0.000000 4 C 3.746865 1.892736 8.196676 0.000000 5 Cd 5.877445 7.789404 2.882974 8.642260 0.000000 6 C 4.960314 2.834841 8.485666 1.520288 9.161534 7 Cd 5.817624 7.818422 2.867725 7.725434 4.537392 8 O 5.126593 3.490646 7.470823 2.473607 8.403628 9 Cd 6.174593 6.718362 2.924414 6.675400 4.747404 10 O 6.040155 3.642135 9.650355 2.460874 10.314760 11 Te 2.921966 4.578910 6.958532 6.194170 5.203250 12 Te 2.895204 4.752288 7.026323 4.686456 7.212522 13 H 3.477282 2.508253 7.503308 1.090596 8.166707 14 Te 3.114144 3.165645 5.034117 3.473054 5.451263 15 H 4.312466 2.438407 9.181730 1.093329 9.577829 16 Te 6.611961 9.027111 5.244055 10.073372 2.889369 17 H 6.068222 4.279356 8.013748 3.299863 9.036798 18 Te 6.821954 8.084690 5.185827 9.319064 2.879282 19 Cd 4.649112 5.506252 6.111101 7.030387 4.210741 20 Cd 4.388748 6.870426 6.250894 8.109427 4.182600 21 Te 6.694983 8.116265 5.157170 7.352479 7.248398 22 Te 6.511066 9.014798 5.263754 9.119958 5.712809 23 Te 7.454043 7.341996 5.081186 7.680712 5.754749 24 Te 7.276172 7.160890 5.236122 6.342618 7.476088 25 Cd 4.344853 6.941560 6.336732 7.259575 6.098039 26 Cd 4.544465 5.644252 6.140280 4.771005 7.465450 27 Cd 5.188196 4.515336 6.229292 3.410221 7.686558 28 Cd 5.358049 4.681961 6.025271 5.389054 5.982929 29 Cd 6.356433 9.063931 5.589638 9.737643 4.526292 30 Cd 7.051014 7.428529 5.326342 8.400602 4.439905 31 Te 5.501672 8.183014 7.631778 9.049853 6.275388 32 Te 6.348151 5.921712 7.454729 7.262632 6.282623 33 Cd 6.854823 7.340217 5.422693 6.258680 7.791025 34 Te 6.106762 5.877524 7.512799 4.290475 9.229819 6 7 8 9 10 6 C 0.000000 7 Cd 8.359708 0.000000 8 O 1.420458 7.628681 0.000000 9 Cd 6.487738 4.685650 5.234583 0.000000 10 O 1.234224 9.572770 2.291797 7.508632 0.000000 11 Te 7.178075 7.136399 7.246403 7.235628 8.128651 12 Te 6.046506 5.236105 6.290941 7.295198 7.101530 13 H 2.153003 6.795572 2.622302 6.164775 3.230825 14 Te 3.720926 5.470585 3.028029 3.565754 4.874988 15 H 2.123627 8.503925 3.351601 7.743356 2.603015 16 Te 10.923959 5.678589 10.442164 7.468075 12.091402 17 H 1.953053 8.361129 0.986352 5.540320 2.317116 18 Te 9.638538 7.252274 8.933368 5.868042 10.622222 19 Cd 7.481925 7.431765 7.115634 5.987587 8.385390 20 Cd 9.186855 6.053729 9.052906 7.666731 10.287006 21 Te 7.876925 2.887988 7.242168 5.727159 8.963885 22 Te 10.107256 2.895023 9.692009 7.428654 11.316750 23 Te 7.164022 7.376860 5.937036 2.906750 7.920551 24 Te 5.787596 5.856366 4.456729 2.905511 6.599276 25 Cd 8.518192 4.294068 8.475981 7.734109 9.665498 26 Cd 5.597631 4.211301 5.388729 5.979451 6.672395 27 Cd 2.967933 6.157940 1.874490 4.147430 3.938449 28 Cd 5.011643 7.556247 4.166542 3.997807 5.749853 29 Cd 10.788378 4.509547 10.432117 7.966687 11.996944 30 Cd 8.277271 7.725559 7.365160 4.529232 9.110579 31 Te 10.354483 6.311872 10.388000 9.360015 11.460333 32 Te 7.142773 9.214011 6.658223 6.218509 7.744399 33 Cd 6.242008 4.531659 5.328994 4.456201 7.186713 34 Te 4.383586 6.319024 4.085407 6.211379 5.147640 11 12 13 14 15 11 Te 0.000000 12 Te 5.340859 0.000000 13 H 6.197204 3.930338 0.000000 14 Te 4.783180 4.938714 3.193492 0.000000 15 H 6.753587 4.894261 1.780709 4.538451 0.000000 16 Te 5.315426 7.516849 9.587204 7.431389 10.830001 17 H 8.048509 7.268646 3.549581 3.789288 4.051592 18 Te 5.229076 8.965630 9.166033 6.173300 10.265609 19 Cd 2.882077 7.301927 7.101795 4.540106 7.863258 20 Cd 2.871929 5.556237 7.764322 6.231054 8.692528 21 Te 8.860401 5.234330 6.281188 6.177259 7.943469 22 Te 7.462571 5.222067 8.202704 7.424772 9.680164 23 Te 7.766691 9.341373 7.564455 4.677064 8.759930 24 Te 9.139938 7.745996 5.765085 4.559101 7.268266 25 Cd 5.500807 2.873313 6.491809 6.326268 7.635328 26 Cd 7.223389 2.884463 3.687156 4.668615 5.200597 27 Cd 7.515673 5.761196 2.887524 2.900122 4.304016 28 Cd 5.729464 7.714590 5.565142 2.893282 6.406856 29 Cd 6.105851 6.083896 9.041090 7.679079 10.345010 30 Cd 6.265193 9.367642 8.374390 5.229779 9.431588 31 Te 5.110412 5.129698 8.518720 7.884239 9.405069 32 Te 5.329730 9.126792 7.611503 5.055591 8.129693 33 Cd 9.190993 6.218326 5.326503 5.182650 6.969636 34 Te 8.905225 5.238507 3.412844 5.074370 4.652801 16 17 18 19 20 16 Te 0.000000 17 H 11.208610 0.000000 18 Te 4.451963 9.410203 0.000000 19 Cd 5.433811 7.679501 2.958802 0.000000 20 Cd 2.937935 9.915436 5.219475 4.430230 0.000000 21 Te 8.451425 7.908629 9.752854 9.441029 8.279235 22 Te 5.306654 10.549722 8.469594 8.549967 5.555124 23 Te 8.574235 5.919851 5.375255 5.608621 8.768487 24 Te 9.994548 4.498927 8.708533 8.342768 9.828352 25 Cd 5.543446 9.435483 8.300355 7.400579 4.178168 26 Cd 8.549864 6.227293 9.508566 8.320069 7.384103 27 Cd 9.796546 2.392215 8.749282 7.404466 8.761816 28 Cd 8.334030 4.344851 5.405509 4.021354 7.538281 29 Cd 2.855229 11.303978 6.872652 7.171459 3.499003 30 Cd 6.870078 7.589668 2.836228 3.565427 7.162650 31 Te 4.496831 11.339695 7.966353 7.228335 2.912572 32 Te 8.125622 6.865531 4.466321 2.919717 7.321210 33 Cd 9.730441 5.744014 9.737784 9.221428 9.398393 34 Te 10.874277 4.604268 10.856818 9.512740 9.714347 21 22 23 24 25 21 Te 0.000000 22 Te 4.453895 0.000000 23 Te 8.610777 9.922685 0.000000 24 Te 5.373563 8.638805 4.736471 0.000000 25 Cd 5.361196 2.937623 9.918500 8.864769 0.000000 26 Cd 2.919087 5.327794 8.471274 5.591523 4.489403 27 Cd 5.523419 8.417666 5.686397 2.966539 7.658675 28 Cd 8.629051 9.697378 2.951718 5.439441 8.822094 29 Cd 6.872073 2.855866 9.847875 9.909816 3.457402 30 Cd 9.674207 9.693167 2.866438 7.079789 9.461664 31 Te 8.047123 4.536716 11.045943 11.060009 2.875529 32 Te 10.821466 10.898150 4.584864 8.175464 9.827293 33 Cd 2.848892 6.906401 7.065774 2.867300 7.264469 34 Te 4.484321 8.057242 8.330761 4.544431 7.336698 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.136940 0.000000 28 Cd 7.504748 4.688418 0.000000 29 Cd 7.122700 9.520344 9.441087 0.000000 30 Cd 9.322469 7.360238 3.391714 8.796857 0.000000 31 Te 7.246596 9.865221 9.839819 2.938798 9.833376 32 Te 9.631215 7.389943 2.835092 9.886037 3.028933 33 Cd 3.507454 3.462509 7.217007 8.830466 8.833144 34 Te 2.903077 2.852729 7.429260 9.829826 9.903780 31 32 33 34 31 Te 0.000000 32 Te 10.039749 0.000000 33 Cd 9.866882 9.826302 0.000000 34 Te 9.990578 9.995531 2.984409 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.475241 -0.339669 3.015783 2 16 0 -1.780180 0.337431 4.441043 3 52 0 0.032411 0.217983 -3.324324 4 6 0 -3.010612 -1.076109 4.175731 5 48 0 2.007006 1.970893 -2.166818 6 6 0 -4.406751 -0.560489 3.865554 7 48 0 0.793558 -2.394026 -2.417728 8 8 0 -4.624276 -0.235401 2.500014 9 48 0 -2.600888 0.829235 -2.208841 10 8 0 -5.333067 -0.430285 4.670721 11 52 0 2.255654 1.977182 3.030484 12 52 0 0.924853 -3.187941 2.756173 13 1 0 -2.679563 -1.753915 3.388087 14 52 0 -1.960679 0.541200 1.287124 15 1 0 -3.062936 -1.621318 5.121975 16 52 0 4.809278 1.539054 -1.610723 17 1 0 -5.548050 0.102298 2.425913 18 52 0 1.708607 4.725670 -1.384241 19 48 0 0.996326 3.984749 1.390322 20 48 0 4.254043 0.987160 1.220989 21 52 0 -0.943635 -4.644820 -1.911210 22 52 0 3.376909 -3.565534 -1.838915 23 52 0 -3.514533 3.573205 -1.917156 24 52 0 -4.861824 -0.967523 -1.889747 25 48 0 3.234441 -3.061148 1.051574 26 48 0 -1.144958 -4.042316 0.937917 27 48 0 -4.210290 -1.264657 0.989067 28 48 0 -2.932952 3.246299 0.958177 29 48 0 5.026155 -1.292875 -1.318363 30 48 0 -1.112132 5.008366 -1.296476 31 52 0 5.634948 -1.556751 1.544550 32 52 0 -1.448893 5.556732 1.663308 33 48 0 -3.524092 -3.484427 -1.578173 34 52 0 -4.024896 -4.094323 1.300007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0118472 0.0114970 0.0083267 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3383.8057546463 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. Warning! Te atom 22 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12345 LenP2D= 31167. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.070998246 A.U. after 18 cycles Convg = 0.6683D-08 -V/T = 2.2235 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12345 LenP2D= 31167. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.001276426 -0.001958355 0.001649773 2 16 0.003371049 -0.002739688 -0.000366273 3 52 0.000043552 0.000438286 0.000770352 4 6 -0.009512813 -0.002558709 -0.006091686 5 48 -0.000369873 0.000022564 0.001287523 6 6 0.011809279 0.018891620 -0.037111771 7 48 -0.000029990 0.000816731 0.000532436 8 8 0.023929079 -0.065188020 -0.110491129 9 48 0.001044960 0.001051409 0.000979746 10 8 0.002921358 -0.000792263 0.012734887 11 52 0.001038761 0.001638516 -0.000525671 12 52 0.000084776 0.000401544 -0.001660105 13 1 0.001620344 0.002041924 0.000363651 14 52 0.018303549 0.002802518 0.020645467 15 1 -0.001762229 -0.001607603 0.000365296 16 52 0.000446194 -0.001659279 0.000191443 17 1 0.005917338 -0.010152336 -0.007189408 18 52 0.000919127 0.000550979 0.000811159 19 48 -0.000908260 -0.001463005 -0.000311641 20 48 -0.000436559 0.001375891 0.000092473 21 52 -0.000831376 0.000620438 0.001764061 22 52 -0.001133072 -0.000106548 0.000761981 23 52 -0.001714667 -0.001380663 -0.000867619 24 52 -0.000086450 -0.001556988 -0.000916526 25 48 -0.000583181 -0.000438851 0.000273433 26 48 -0.000118731 0.000152310 -0.000531555 27 48 -0.058535709 0.057261627 0.126580314 28 48 0.001183387 -0.000372632 0.002786758 29 48 0.000222325 0.000154349 0.001941888 30 48 0.000265286 -0.000870598 -0.001208631 31 52 0.001868780 0.001496089 -0.002728088 32 52 0.001309177 0.000788348 -0.001872833 33 48 -0.000296357 -0.001008765 -0.000042656 34 52 -0.001255480 0.003349165 -0.002617049 ------------------------------------------------------------------- Cartesian Forces: Max 0.126580314 RMS 0.020539509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.775044563 RMS 0.067015052 Search for a local minimum. Step number 62 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 54 55 56 57 59 60 62 58 ITU= 0 -1 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 1 0 ITU= 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 ITU= 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.46118. Iteration 1 RMS(Cart)= 0.22299531 RMS(Int)= 0.00971789 Iteration 2 RMS(Cart)= 0.01639877 RMS(Int)= 0.00312752 Iteration 3 RMS(Cart)= 0.00009208 RMS(Int)= 0.00312705 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00312705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.20164 0.13735 -0.01883 0.00000 -0.01883 5.18281 R2 12.05640 0.05066 0.06682 0.00000 0.06924 12.12563 R3 5.52172 -0.01029 0.00266 0.00000 0.00270 5.52441 R4 5.47114 0.02203 0.02593 0.00000 0.02661 5.49776 R5 5.88488 0.02573 -0.00014 0.00000 -0.00809 5.87679 R6 3.57675 -0.02830 0.01546 0.00000 0.01546 3.59221 R7 5.44803 -0.00161 0.00511 0.00000 0.00565 5.45369 R8 5.41922 -0.01029 0.01269 0.00000 0.01298 5.43220 R9 5.52634 -0.03326 -0.01141 0.00000 -0.00990 5.51645 R10 2.87293 0.04336 -0.01036 0.00000 -0.01036 2.86257 R11 2.06093 0.00071 -0.00004 0.00000 -0.00004 2.06089 R12 2.06609 -0.00092 -0.00113 0.00000 -0.00113 2.06496 R13 5.46012 -0.01188 -0.00255 0.00000 -0.00241 5.45771 R14 5.44105 0.00559 0.00581 0.00000 0.00582 5.44687 R15 2.68428 -0.07226 -0.02123 0.00000 -0.02123 2.66305 R16 2.33234 -0.01153 0.00237 0.00000 0.00237 2.33472 R17 5.45751 -0.01081 0.00341 0.00000 0.00304 5.46054 R18 5.47080 -0.01147 -0.00604 0.00000 -0.00592 5.46488 R19 1.86394 0.00763 -0.00122 0.00000 -0.00122 1.86272 R20 5.49296 -0.00550 0.00171 0.00000 0.00478 5.49774 R21 5.49062 -0.00226 0.00083 0.00000 0.00386 5.49448 R22 5.44634 0.00425 0.00067 0.00000 0.00411 5.45044 R23 5.42716 -0.00248 0.00167 0.00000 0.00138 5.42854 R24 5.42978 -0.00361 0.00220 0.00000 0.00179 5.43156 R25 5.45085 0.00838 -0.00409 0.00000 -0.00050 5.45034 R26 5.48044 0.05164 -0.02429 0.00000 -0.03021 5.45023 R27 5.46751 0.01336 -0.01492 0.00000 -0.02058 5.44693 R28 5.55189 -0.01535 0.00976 0.00000 0.00931 5.56120 R29 5.39560 -0.00161 0.01005 0.00000 0.00950 5.40510 R30 5.59132 0.01501 -0.00032 0.00000 0.00009 5.59141 R31 5.35969 -0.00385 0.01581 0.00000 0.01733 5.37702 R32 5.51747 -0.00425 -0.00221 0.00000 -0.00117 5.51630 R33 5.50396 -0.00186 -0.00910 0.00000 -0.00897 5.49499 R34 5.51628 0.01547 0.01833 0.00000 0.01930 5.53558 R35 5.38363 -0.01109 0.00917 0.00000 0.01031 5.39394 R36 5.55130 -0.01491 0.01003 0.00000 0.00959 5.56090 R37 5.39680 -0.00033 0.01166 0.00000 0.01112 5.40793 R38 5.57794 -0.00287 -0.01166 0.00000 -0.01271 5.56523 R39 5.41678 -0.00481 0.01427 0.00000 0.01600 5.43278 R40 5.60595 -0.02766 -0.01172 0.00000 -0.01533 5.59062 R41 5.41841 -0.00438 0.00809 0.00000 0.00982 5.42823 R42 5.43396 0.00579 0.00985 0.00000 0.01019 5.44415 R43 5.48602 -0.02185 0.00882 0.00000 0.00935 5.49537 R44 5.39088 -0.00228 -0.00063 0.00000 -0.00256 5.38832 R45 5.35755 0.01297 0.01121 0.00000 0.00963 5.36718 A1 2.02215 0.19305 0.12787 0.00000 0.12754 2.14968 A2 1.87718 -0.09719 0.01874 0.00000 0.02152 1.89871 A3 1.99948 0.05274 -0.02402 0.00000 -0.02384 1.97564 A4 1.13395 0.21394 0.02134 0.00000 0.02241 1.15636 A5 1.54878 -0.00543 -0.01478 0.00000 -0.01384 1.53494 A6 1.57846 -0.02582 -0.02705 0.00000 -0.02718 1.55128 A7 0.88841 -0.01892 0.10643 0.00000 0.10498 0.99338 A8 2.32661 -0.01352 -0.03498 0.00000 -0.03223 2.29438 A9 1.82878 0.01253 0.04237 0.00000 0.03976 1.86853 A10 1.92834 -0.03373 0.01523 0.00000 0.01410 1.94244 A11 1.85082 0.77504 -0.00722 0.00000 -0.00722 1.84360 A12 1.16649 -0.00131 0.01086 0.00000 0.01018 1.17667 A13 1.14593 0.01345 0.01927 0.00000 0.01909 1.16502 A14 1.26790 0.01087 -0.00239 0.00000 0.00098 1.26888 A15 1.81841 0.00728 0.01718 0.00000 0.01672 1.83512 A16 1.91400 0.00719 0.00100 0.00000 0.00279 1.91679 A17 1.88472 0.01026 0.01058 0.00000 0.01223 1.89694 A18 1.95228 -0.16561 -0.01032 0.00000 -0.01028 1.94200 A19 1.94771 0.03230 -0.01466 0.00000 -0.01460 1.93311 A20 1.85690 0.05950 0.00063 0.00000 0.00058 1.85748 A21 1.92005 0.19098 0.00428 0.00000 0.00444 1.92450 A22 1.87733 -0.11669 0.01167 0.00000 0.01171 1.88904 A23 1.90674 -0.00999 0.00914 0.00000 0.00925 1.91599 A24 2.27926 0.00161 -0.00526 0.00000 -0.00462 2.27464 A25 2.23938 -0.00201 -0.00340 0.00000 -0.00294 2.23644 A26 1.76318 0.00028 0.00928 0.00000 0.00862 1.77179 A27 1.99807 0.18604 -0.02024 0.00000 -0.02023 1.97784 A28 2.20423 -0.08591 0.00149 0.00000 0.00149 2.20572 A29 2.08067 -0.09919 0.01884 0.00000 0.01885 2.09952 A30 2.22139 0.01785 0.00140 0.00000 0.00228 2.22367 A31 2.30316 -0.01035 -0.01144 0.00000 -0.01128 2.29188 A32 1.75821 -0.00763 0.01019 0.00000 0.00938 1.76759 A33 1.86920 -0.00964 0.02151 0.00000 0.02151 1.89071 A34 2.11603 0.00186 0.02736 0.00000 0.02653 2.14256 A35 2.23106 -0.03021 -0.00655 0.00000 -0.00924 2.22182 A36 1.90515 0.02654 -0.01143 0.00000 -0.00683 1.89832 A37 1.85793 -0.00760 -0.00127 0.00000 -0.00030 1.85764 A38 1.71882 0.01262 0.02018 0.00000 0.01855 1.73737 A39 1.75749 -0.00583 0.00600 0.00000 0.00573 1.76322 A40 1.70582 0.01587 0.02533 0.00000 0.02398 1.72980 A41 1.80954 0.02748 0.02194 0.00000 0.02387 1.83341 A42 1.78841 -0.01560 -0.00632 0.00000 -0.00646 1.78195 A43 2.08022 0.01027 0.00629 0.00000 0.02854 2.10876 A44 2.20239 -0.01699 -0.02013 0.00000 0.00092 2.20331 A45 1.88581 0.01526 0.05053 0.00000 0.07614 1.96195 A46 1.60109 -0.01208 0.00845 0.00000 0.00909 1.61018 A47 1.81482 -0.00717 0.00885 0.00000 0.00894 1.82376 A48 1.29672 0.00949 -0.00482 0.00000 -0.00450 1.29222 A49 1.61104 0.00685 0.00760 0.00000 0.00822 1.61926 A50 1.77915 0.00314 0.02138 0.00000 0.02100 1.80014 A51 1.32485 0.00585 -0.00941 0.00000 -0.00671 1.31814 A52 2.21792 -0.01131 0.00714 0.00000 0.00693 2.22485 A53 2.32920 0.01089 -0.01659 0.00000 -0.01245 2.31676 A54 1.72588 -0.00060 0.00841 0.00000 0.00460 1.73048 A55 2.31045 0.02072 -0.00995 0.00000 -0.00995 2.30050 A56 2.16639 -0.00878 0.00349 0.00000 0.00403 2.17042 A57 1.75335 -0.01076 0.01158 0.00000 0.01117 1.76452 A58 1.62263 -0.00514 0.00085 0.00000 0.00090 1.62353 A59 1.82131 -0.01361 0.00641 0.00000 0.00543 1.82674 A60 1.30711 0.00959 -0.00506 0.00000 -0.00165 1.30546 A61 1.65486 -0.01506 -0.00646 0.00000 -0.00600 1.64887 A62 1.80261 0.00397 0.01184 0.00000 0.01226 1.81486 A63 1.27868 -0.00123 -0.00030 0.00000 -0.00040 1.27828 A64 1.50201 -0.00883 0.04174 0.00000 0.04531 1.54733 A65 1.80383 0.00417 0.00736 0.00000 0.00772 1.81156 A66 1.24442 -0.00446 -0.00041 0.00000 -0.00352 1.24090 A67 1.56841 -0.01382 0.02582 0.00000 0.02814 1.59655 A68 1.76370 0.02258 0.01981 0.00000 0.02047 1.78418 A69 1.27046 -0.02538 -0.00727 0.00000 -0.01116 1.25931 A70 2.23336 0.01920 0.01069 0.00000 0.01047 2.24383 A71 2.20483 -0.01413 -0.00779 0.00000 -0.00740 2.19743 A72 1.79059 -0.00185 0.00168 0.00000 0.00168 1.79227 A73 2.24837 -0.00286 0.00523 0.00000 0.00492 2.25328 A74 2.26339 0.02905 -0.00897 0.00000 -0.00441 2.25898 A75 1.75835 -0.02658 0.00221 0.00000 -0.00185 1.75650 A76 1.78005 0.02011 0.07519 0.00000 0.07211 1.85216 A77 2.16040 0.02096 0.02309 0.00000 0.02765 2.18805 A78 1.79199 0.02007 0.01952 0.00000 0.02631 1.81831 A79 1.85512 0.01206 0.06118 0.00000 0.05705 1.91217 A80 2.16247 -0.00077 0.00299 0.00000 0.00349 2.16596 A81 1.82881 0.00543 0.00954 0.00000 0.01448 1.84329 A82 2.38439 0.00355 -0.00755 0.00000 -0.00786 2.37654 A83 2.46057 -0.00602 -0.02366 0.00000 -0.02294 2.43763 A84 1.61292 0.00513 -0.01551 0.00000 -0.01497 1.59794 A85 1.54716 -0.00084 0.00852 0.00000 0.01030 1.55747 A86 2.44561 -0.00681 -0.01667 0.00000 -0.01592 2.42969 A87 1.60391 -0.02642 -0.00929 0.00000 -0.00783 1.59608 D1 1.28996 0.02498 0.13998 0.00000 0.14202 1.43198 D2 2.98879 0.04076 0.19544 0.00000 0.19204 -3.10236 D3 -0.51383 -0.08748 0.11681 0.00000 0.11748 -0.39636 D4 1.26984 -0.06824 0.14948 0.00000 0.15017 1.42001 D5 2.04169 -0.09181 0.01910 0.00000 0.01799 2.05968 D6 -2.16299 -0.09114 0.01989 0.00000 0.01851 -2.14448 D7 -0.07266 -0.09415 0.02293 0.00000 0.02146 -0.05120 D8 0.14032 -0.00778 -0.02238 0.00000 -0.02137 0.11895 D9 2.21882 -0.00712 -0.02158 0.00000 -0.02085 2.19797 D10 -1.97404 -0.01013 -0.01854 0.00000 -0.01790 -1.99194 D11 -2.18632 0.00509 0.00994 0.00000 0.00921 -2.17711 D12 -0.10781 0.00575 0.01074 0.00000 0.00973 -0.09808 D13 1.98251 0.00275 0.01378 0.00000 0.01268 1.99519 D14 2.06518 0.01975 0.00803 0.00000 0.00757 2.07275 D15 -2.13950 0.02041 0.00883 0.00000 0.00809 -2.13141 D16 -0.04917 0.01740 0.01187 0.00000 0.01104 -0.03813 D17 -1.21312 -0.17388 -0.11472 0.00000 -0.11456 -1.32768 D18 -3.02598 -0.17023 -0.12786 0.00000 -0.12701 3.13019 D19 0.82515 0.01528 0.02057 0.00000 0.01968 0.84483 D20 -0.98771 0.01892 0.00742 0.00000 0.00722 -0.98049 D21 2.38572 -0.02490 -0.02527 0.00000 -0.02788 2.35784 D22 0.57286 -0.02126 -0.03842 0.00000 -0.04034 0.53253 D23 -0.02722 0.04072 -0.07724 0.00000 -0.07712 -0.10435 D24 -1.84008 0.04437 -0.09039 0.00000 -0.08958 -1.92966 D25 3.07105 0.20743 0.11621 0.00000 0.11676 -3.09538 D26 1.24002 0.21359 0.10940 0.00000 0.11095 1.35097 D27 0.99607 -0.01089 -0.00678 0.00000 -0.00636 0.98971 D28 -0.83496 -0.00473 -0.01359 0.00000 -0.01216 -0.84712 D29 -0.55169 0.02072 0.03382 0.00000 0.03574 -0.51595 D30 -2.38272 0.02688 0.02701 0.00000 0.02994 -2.35278 D31 1.83215 -0.03380 0.09399 0.00000 0.09287 1.92502 D32 0.00112 -0.02764 0.08718 0.00000 0.08707 0.08819 D33 -1.28518 -0.13202 -0.19030 0.00000 -0.19172 -1.47690 D34 1.29852 -0.10758 0.20454 0.00000 0.20974 1.50826 D35 1.87974 -0.02575 -0.20124 0.00000 -0.20310 1.67665 D36 -1.81975 -0.00131 0.19360 0.00000 0.19837 -1.62138 D37 -3.07888 -0.05355 -0.19989 0.00000 -0.20403 3.00027 D38 -0.49518 -0.02912 0.19495 0.00000 0.19743 -0.29775 D39 0.60637 -0.00902 -0.21665 0.00000 -0.21785 0.38852 D40 -3.09312 0.01541 0.17819 0.00000 0.18361 -2.90950 D41 -2.35089 -0.34573 -0.12140 0.00000 -0.12132 -2.47221 D42 -0.19134 -0.19475 -0.13354 0.00000 -0.13364 -0.32498 D43 1.88698 -0.15219 -0.13023 0.00000 -0.13021 1.75677 D44 1.54834 0.01357 -0.00834 0.00000 -0.00895 1.53938 D45 -1.66042 0.01064 0.02750 0.00000 0.02617 -1.63425 D46 0.58480 0.00269 -0.02710 0.00000 -0.02730 0.55749 D47 -2.62396 -0.00023 0.00874 0.00000 0.00782 -2.61614 D48 2.59849 0.02151 -0.00499 0.00000 -0.00299 2.59551 D49 -0.61026 0.01858 0.03085 0.00000 0.03214 -0.57813 D50 1.63842 0.00519 -0.01752 0.00000 -0.01549 1.62293 D51 -1.54070 -0.00023 0.00863 0.00000 0.00986 -1.53084 D52 2.61517 0.00654 -0.00417 0.00000 -0.00291 2.61225 D53 -0.56396 0.00112 0.02198 0.00000 0.02244 -0.54152 D54 0.58097 -0.00980 -0.01942 0.00000 -0.02025 0.56072 D55 -2.59815 -0.01521 0.00673 0.00000 0.00511 -2.59305 D56 1.76726 -0.01059 -0.03897 0.00000 -0.03911 1.72815 D57 -1.66881 -0.01447 0.01590 0.00000 0.01440 -1.65440 D58 0.77804 -0.01149 -0.05014 0.00000 -0.05049 0.72755 D59 -2.65803 -0.01537 0.00473 0.00000 0.00302 -2.65500 D60 2.74909 0.00608 -0.02336 0.00000 -0.02269 2.72640 D61 -0.68698 0.00220 0.03152 0.00000 0.03082 -0.65616 D62 1.46298 0.00018 0.03634 0.00000 0.03631 1.49929 D63 -1.70124 0.04915 0.04356 0.00000 0.04355 -1.65769 D64 -0.71205 -0.06362 0.05924 0.00000 0.05918 -0.65286 D65 2.40692 -0.01466 0.06646 0.00000 0.06642 2.47334 D66 -2.78722 -0.09010 0.03828 0.00000 0.03833 -2.74889 D67 0.33174 -0.04113 0.04550 0.00000 0.04557 0.37732 D68 -1.73439 -0.00787 0.02838 0.00000 0.02802 -1.70637 D69 -0.43854 -0.00083 0.02529 0.00000 0.02536 -0.41318 D70 1.46088 -0.00545 -0.00030 0.00000 0.00006 1.46094 D71 2.75673 0.00160 -0.00339 0.00000 -0.00260 2.75412 D72 1.61471 -0.00519 -0.00524 0.00000 -0.00419 1.61052 D73 0.28684 -0.01256 0.00291 0.00000 0.00110 0.28794 D74 -1.57883 -0.00739 0.02254 0.00000 0.02283 -1.55600 D75 -2.90670 -0.01476 0.03068 0.00000 0.02812 -2.87858 D76 -3.12085 0.03165 -0.00644 0.00000 -0.00647 -3.12732 D77 0.04164 -0.01341 -0.01304 0.00000 -0.01302 0.02862 D78 -1.66011 0.01222 0.01396 0.00000 0.01326 -1.64685 D79 -0.34833 0.02102 0.00884 0.00000 0.01170 -0.33663 D80 1.50988 0.01654 -0.00601 0.00000 -0.00582 1.50406 D81 2.82167 0.02534 -0.01113 0.00000 -0.00738 2.81429 D82 1.68666 -0.00379 -0.01661 0.00000 -0.01672 1.66995 D83 0.39659 0.00073 -0.01486 0.00000 -0.01510 0.38148 D84 -1.48533 -0.00771 0.00458 0.00000 0.00382 -1.48151 D85 -2.77540 -0.00319 0.00633 0.00000 0.00543 -2.76997 D86 -1.81549 0.00894 0.02892 0.00000 0.03112 -1.78437 D87 -0.59870 0.00117 0.03892 0.00000 0.03882 -0.55987 D88 1.57123 0.02032 -0.01638 0.00000 -0.01215 1.55908 D89 2.78802 0.01254 -0.00638 0.00000 -0.00445 2.78357 D90 1.76564 -0.01569 -0.02386 0.00000 -0.02636 1.73929 D91 0.50153 0.01452 -0.02126 0.00000 -0.01983 0.48170 D92 -1.64177 -0.02138 0.02892 0.00000 0.02590 -1.61588 D93 -2.90589 0.00883 0.03152 0.00000 0.03242 -2.87346 D94 -1.79454 -0.01696 -0.01140 0.00000 -0.00922 -1.80376 D95 1.16050 -0.02651 -0.01939 0.00000 -0.01678 1.14372 D96 -0.00984 -0.00737 0.01210 0.00000 0.01264 0.00280 D97 2.94520 -0.01692 0.00411 0.00000 0.00509 2.95029 D98 1.79136 0.00272 0.01552 0.00000 0.01582 1.80718 D99 -0.93555 0.00128 -0.00750 0.00000 -0.00713 -0.94268 D100 -0.10471 0.00877 0.00999 0.00000 0.01003 -0.09468 D101 -2.83162 0.00733 -0.01302 0.00000 -0.01292 -2.84454 D102 -1.80575 -0.01980 -0.01261 0.00000 -0.01357 -1.81932 D103 0.92545 -0.00861 0.00512 0.00000 0.00436 0.92981 D104 0.04307 0.00997 0.01595 0.00000 0.01652 0.05959 D105 2.77427 0.02116 0.03368 0.00000 0.03445 2.80872 D106 1.77436 0.01114 0.00864 0.00000 0.00669 1.78105 D107 -1.15998 0.01713 0.01970 0.00000 0.01724 -1.14274 D108 0.00659 -0.00873 -0.02271 0.00000 -0.02358 -0.01700 D109 -2.92775 -0.00274 -0.01165 0.00000 -0.01303 -2.94079 D110 -2.41360 -0.02353 0.15344 0.00000 0.15393 -2.25967 D111 -0.41824 0.03082 0.27740 0.00000 0.27372 -0.14451 D112 1.19407 -0.03447 -0.18680 0.00000 -0.17581 1.01827 D113 -3.09375 0.01988 -0.06284 0.00000 -0.05601 3.13342 D114 2.37980 0.01315 -0.16122 0.00000 -0.16658 2.21322 D115 0.26605 -0.00556 -0.24693 0.00000 -0.24909 0.01696 D116 -1.26942 0.03535 0.20346 0.00000 0.19582 -1.07360 D117 2.90002 0.01664 0.11775 0.00000 0.11330 3.01332 D118 -0.56013 -0.00753 -0.01342 0.00000 -0.01409 -0.57421 D119 2.23544 -0.00777 0.00553 0.00000 0.00495 2.24039 D120 -2.37594 -0.00311 -0.02037 0.00000 -0.02096 -2.39691 D121 0.41962 -0.00336 -0.00142 0.00000 -0.00193 0.41769 D122 0.21048 0.00557 -0.01115 0.00000 -0.01117 0.19931 D123 1.74369 -0.00282 -0.00598 0.00000 -0.00523 1.73846 D124 0.75362 0.00209 -0.02432 0.00000 -0.02448 0.72914 D125 -2.25128 0.00762 -0.01596 0.00000 -0.01719 -2.26846 D126 2.52917 0.00357 -0.00407 0.00000 -0.00480 2.52436 D127 -0.47573 0.00910 0.00428 0.00000 0.00249 -0.47324 D128 -0.11745 -0.00369 -0.01063 0.00000 -0.00967 -0.12712 D129 -1.67757 -0.01137 -0.01080 0.00000 -0.01145 -1.68902 D130 -1.31853 -0.01042 0.00198 0.00000 0.00038 -1.31815 D131 1.67273 -0.01936 -0.00376 0.00000 -0.00497 1.66776 D132 1.17858 0.00962 0.01569 0.00000 0.01610 1.19467 D133 -1.65554 0.00195 0.00216 0.00000 0.00285 -1.65269 D134 -0.72105 0.00039 0.02409 0.00000 0.02423 -0.69682 D135 2.25865 0.00049 0.01408 0.00000 0.01548 2.27412 D136 -2.53743 0.01326 0.01758 0.00000 0.01882 -2.51861 D137 0.44227 0.01336 0.00757 0.00000 0.01006 0.45233 D138 0.16406 -0.00400 -0.00006 0.00000 -0.00166 0.16240 D139 1.72117 -0.00328 -0.00230 0.00000 -0.00262 1.71854 D140 0.63508 -0.00280 -0.01124 0.00000 -0.01105 0.62402 D141 -2.17090 -0.00829 -0.02359 0.00000 -0.02352 -2.19442 D142 2.42299 0.00569 0.00300 0.00000 0.00348 2.42647 D143 -0.38298 0.00019 -0.00936 0.00000 -0.00899 -0.39197 D144 -0.18924 -0.00746 0.00583 0.00000 0.00585 -0.18339 D145 -1.77915 0.01011 0.01638 0.00000 0.01602 -1.76313 D146 -0.00960 0.00370 -0.09211 0.00000 -0.09004 -0.09964 D147 2.30637 0.01382 -0.03235 0.00000 -0.03564 2.27073 D148 -1.85140 -0.00477 -0.08505 0.00000 -0.08220 -1.93360 D149 0.46457 0.00535 -0.02529 0.00000 -0.02780 0.43677 D150 0.27698 0.00703 -0.01458 0.00000 -0.01482 0.26217 D151 1.69224 -0.00554 0.02825 0.00000 0.03089 1.72313 D152 0.05138 0.00661 0.08965 0.00000 0.08761 0.13899 D153 -2.20147 -0.03536 -0.00047 0.00000 0.00199 -2.19948 D154 1.82500 0.03635 0.10250 0.00000 0.10071 1.92571 D155 -0.42785 -0.00562 0.01239 0.00000 0.01509 -0.41276 D156 -0.22834 -0.01906 0.00412 0.00000 0.00318 -0.22516 D157 -1.73605 0.00846 -0.01546 0.00000 -0.01781 -1.75385 D158 -1.18674 -0.00258 -0.00957 0.00000 -0.00982 -1.19656 D159 1.62669 0.01142 0.00683 0.00000 0.00678 1.63347 D160 1.30829 -0.00470 -0.00581 0.00000 -0.00289 1.30540 D161 -1.66939 -0.00044 0.00218 0.00000 0.00466 -1.66474 D162 -0.32860 -0.02119 -0.16141 0.00000 -0.15672 -0.48532 D163 1.66094 0.03347 -0.01570 0.00000 -0.01622 1.64472 D164 0.40999 0.01226 0.13397 0.00000 0.12897 0.53896 D165 -1.71571 -0.00932 0.02919 0.00000 0.02909 -1.68663 Item Value Threshold Converged? Maximum Force 0.775045 0.000450 NO RMS Force 0.067015 0.000300 NO Maximum Displacement 1.543253 0.001800 NO RMS Displacement 0.225610 0.001200 NO Predicted change in Energy=-1.009407D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.775851 1.250783 0.370301 2 16 0 1.052077 -0.231123 -1.821070 3 52 0 0.340658 -0.450636 6.388462 4 6 0 -0.750941 0.245606 -2.188947 5 48 0 3.185705 -0.329980 5.919470 6 6 0 -1.559081 -0.958235 -2.627478 7 48 0 -0.648552 2.153470 5.678957 8 8 0 -2.095413 -1.692424 -1.550801 9 48 0 -0.872094 -2.426944 4.615036 10 8 0 -1.779203 -1.308460 -3.791651 11 52 0 4.578307 0.700932 0.994901 12 52 0 0.157689 3.642924 0.721248 13 1 0 -1.212307 0.713600 -1.318613 14 52 0 0.164639 -1.315331 1.070517 15 1 0 -0.719522 0.956751 -3.018007 16 52 0 5.025888 1.883899 6.150898 17 1 0 -2.592402 -2.461006 -1.916733 18 52 0 4.955113 -2.470873 5.148906 19 48 0 4.638482 -1.887706 2.265428 20 48 0 4.909788 2.433526 3.262149 21 52 0 -3.255830 2.812745 4.621975 22 52 0 0.580795 4.767110 5.822513 23 52 0 0.349121 -5.010043 4.067182 24 52 0 -3.595976 -2.445594 3.598188 25 48 0 1.478613 4.752668 3.020159 26 48 0 -2.328064 2.707125 1.845483 27 48 0 -2.718861 -1.312268 1.010033 28 48 0 1.252617 -3.954350 1.470608 29 48 0 3.387594 4.210121 5.858068 30 48 0 3.170831 -4.478153 4.208990 31 52 0 4.301471 5.277004 3.257314 32 52 0 4.019293 -4.576788 1.313277 33 48 0 -4.261370 0.348759 3.590002 34 52 0 -4.359920 0.993891 0.665233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.742626 0.000000 3 Te 6.416609 8.243223 0.000000 4 C 3.734275 1.900915 8.674577 0.000000 5 Cd 5.939678 8.029826 2.885967 9.031883 0.000000 6 C 4.998821 2.827920 9.227884 1.514805 9.795817 7 Cd 5.905455 8.051634 2.874596 8.096563 4.574592 8 O 5.228746 3.480681 8.396927 2.443521 9.249401 9 Cd 6.209272 7.067356 2.919178 7.311045 4.750215 10 O 6.042348 3.613861 10.433809 2.457866 10.950507 11 Te 2.923392 4.607897 6.955162 6.224556 5.220489 12 Te 2.909287 4.719274 6.993427 4.564713 7.209325 13 H 3.474203 2.504476 7.947714 1.090576 8.533547 14 Te 3.109862 3.213150 5.390660 3.728125 5.797422 15 H 4.218290 2.445867 9.570077 1.092729 9.837935 16 Te 6.661747 9.155149 5.240026 10.276613 2.888095 17 H 6.171672 4.273612 9.034417 3.284939 9.966638 18 Te 6.840577 8.296429 5.187586 9.684131 2.882360 19 Cd 4.651481 5.683840 6.126652 7.310154 4.229551 20 Cd 4.425294 6.915302 6.242529 8.157530 4.203663 21 Te 6.770101 8.326825 5.167675 7.697618 7.283789 22 Te 6.596918 9.144878 5.253840 9.295214 5.724970 23 Te 7.409482 7.616019 5.116308 8.244461 5.777558 24 Te 7.275918 7.475068 5.221358 6.987683 7.473646 25 Cd 4.401511 6.961149 6.301967 7.240118 6.095365 26 Cd 4.597739 5.788114 6.142654 4.982270 7.498202 27 Cd 5.213533 4.837768 6.247445 4.066098 7.741535 28 Cd 5.345826 4.973709 6.106796 5.919984 6.055184 29 Cd 6.439797 9.173246 5.593550 9.879236 4.545002 30 Cd 7.035781 7.673853 5.383388 8.867231 4.487015 31 Te 5.560941 8.166273 7.635313 8.972379 6.306368 32 Te 6.315284 6.124810 7.504330 7.633884 6.320385 33 Cd 6.901315 7.605832 5.445096 6.762396 7.832371 34 Te 6.148225 6.080467 7.545691 4.661652 9.289570 6 7 8 9 10 6 C 0.000000 7 Cd 8.916761 0.000000 8 O 1.409225 8.315871 0.000000 9 Cd 7.421796 4.707663 6.328789 0.000000 10 O 1.235480 10.146710 2.295392 8.529140 0.000000 11 Te 7.317240 7.167308 7.533080 7.252300 8.207720 12 Te 5.944066 5.239024 6.221303 7.284595 6.973808 13 H 2.151374 7.166382 2.573468 6.722124 3.244381 14 Te 4.095594 5.825081 3.481572 3.856697 5.236339 15 H 2.127098 8.779199 3.326244 8.350809 2.617753 16 Te 11.335759 5.700409 11.082382 7.465148 12.464136 17 H 1.957353 9.097606 0.985709 6.754600 2.346268 18 Te 10.256459 7.284680 9.757151 5.851777 11.253257 19 Cd 7.950738 7.479038 7.742550 6.014805 8.843665 20 Cd 9.382858 6.067498 9.447793 7.673632 10.416389 21 Te 8.345886 2.889594 7.729572 5.756439 9.484401 22 Te 10.428854 2.891888 10.161370 7.437963 11.615261 23 Te 8.054617 7.410067 6.967358 2.909280 8.943866 24 Te 6.717149 5.845366 5.415815 2.907553 7.694378 25 Cd 8.587072 4.283675 8.672171 7.721158 9.682530 26 Cd 5.833830 4.221708 5.562814 6.012398 6.942870 27 Cd 3.834308 6.172225 2.662908 4.201082 4.892764 28 Cd 5.803159 7.657029 5.045248 4.090818 6.624503 29 Cd 11.098918 4.533472 10.945079 7.983777 12.258368 30 Cd 9.027690 7.792747 8.286665 4.551656 9.927742 31 Te 10.385329 6.334315 10.611834 9.378699 11.403107 32 Te 7.729277 9.281395 7.342487 6.280852 8.388373 33 Cd 6.904177 4.546775 5.940174 4.499157 7.962181 34 Te 4.743147 6.344786 4.153925 6.282355 5.641341 11 12 13 14 15 11 Te 0.000000 12 Te 5.317149 0.000000 13 H 6.235682 3.823462 0.000000 14 Te 4.852989 4.970546 3.423520 0.000000 15 H 6.651005 4.686901 1.786029 4.760265 0.000000 16 Te 5.308865 7.501642 9.801953 7.725094 10.859933 17 H 8.360295 7.195825 3.512909 4.223448 4.049883 18 Te 5.240046 8.944157 9.487189 6.396654 10.518962 19 Cd 2.884251 7.283534 7.337839 4.665908 8.044490 20 Cd 2.872660 5.522796 7.837192 6.432233 8.562146 21 Te 8.887583 5.249474 6.623669 6.430667 8.261168 22 Te 7.471262 5.240775 8.404870 7.729860 9.714136 23 Te 7.742103 9.279319 8.012799 4.760770 9.324406 24 Te 9.137650 7.709529 6.311682 4.669994 7.976464 25 Cd 5.488747 2.874259 6.509998 6.507553 7.463258 26 Cd 7.241979 2.884197 3.902635 4.795236 5.413386 27 Cd 7.569800 5.736886 3.434595 2.884136 5.036955 28 Cd 5.740919 7.712261 5.970374 2.882393 6.939446 29 Cd 6.114131 6.094335 9.213550 7.989912 10.307158 30 Cd 6.255739 9.337840 8.759030 5.375002 9.843908 31 Te 5.112298 5.125698 8.495029 8.084203 9.124396 32 Te 5.316783 9.100886 7.892065 5.055134 8.475638 33 Cd 9.219461 6.213642 5.790026 5.357850 7.521976 34 Te 8.949102 5.237299 3.731177 5.095920 5.178816 16 17 18 19 20 16 Te 0.000000 17 H 11.916510 0.000000 18 Te 4.469120 10.338682 0.000000 19 Cd 5.428808 8.372863 2.958849 0.000000 20 Cd 2.942862 10.346986 5.255001 4.442983 0.000000 21 Te 8.472733 8.426582 9.778234 9.485131 8.286751 22 Te 5.308446 11.054898 8.483914 8.567628 5.544480 23 Te 8.587227 7.138444 5.369607 5.603028 8.766669 24 Te 9.979849 5.605511 8.690599 8.360251 9.811563 25 Cd 5.533039 9.642778 8.294405 7.392493 4.148487 26 Cd 8.561245 6.397946 9.527273 8.355931 7.380264 27 Cd 9.829808 3.146673 8.795597 7.485830 8.792002 28 Cd 8.380204 5.337446 5.425777 4.045594 7.575584 29 Cd 2.860257 11.862201 6.898964 7.187161 3.494590 30 Cd 6.905646 8.649175 2.845396 3.555538 7.189700 31 Te 4.517828 11.583309 8.002185 7.240890 2.907825 32 Te 8.133651 7.656631 4.474672 2.919101 7.330455 33 Cd 9.755409 6.403465 9.763405 9.271658 9.410838 34 Te 10.907705 4.661221 10.903108 9.583083 9.733654 21 22 23 24 25 21 Te 0.000000 22 Te 4.469957 0.000000 23 Te 8.631308 9.936175 0.000000 24 Te 5.367865 8.626479 4.728652 0.000000 25 Cd 5.361349 2.942699 9.883448 8.826129 0.000000 26 Cd 2.929303 5.340578 8.465102 5.588389 4.478270 27 Cd 5.509101 8.426537 5.694929 2.958429 7.644793 28 Cd 8.720710 9.770070 2.944994 5.505615 8.846713 29 Cd 6.900410 2.861751 9.871729 9.908373 3.462989 30 Cd 9.727781 9.735842 2.874903 7.091830 9.459650 31 Te 8.065213 4.547931 11.049901 11.050991 2.880919 32 Te 10.884855 10.930000 4.608889 8.231350 9.818719 33 Cd 2.854349 6.924773 7.085273 2.872495 7.257172 34 Te 4.492556 8.077462 8.354373 4.584310 7.332296 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.123860 0.000000 28 Cd 7.572123 4.792219 0.000000 29 Cd 7.143429 9.554529 9.511388 0.000000 30 Cd 9.351590 7.412464 3.384176 8.846047 0.000000 31 Te 7.249019 9.887055 9.884621 2.955898 9.866465 32 Te 9.676133 7.493448 2.840189 9.912817 3.019068 33 Cd 3.513247 3.434325 7.308395 8.863458 8.883684 34 Te 2.908024 2.851374 7.525576 9.865782 9.960607 31 32 33 34 31 Te 0.000000 32 Te 10.047692 0.000000 33 Cd 9.885369 9.900195 0.000000 34 Te 10.004182 10.082838 2.996695 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.331017 -0.326887 3.032088 2 16 0 -1.724237 0.472839 4.662538 3 52 0 0.149135 0.199257 -3.360326 4 6 0 -2.975432 -0.958175 4.648776 5 48 0 2.277495 1.750881 -2.180770 6 6 0 -4.399799 -0.442644 4.642735 7 48 0 0.592098 -2.493036 -2.455537 8 8 0 -4.885367 -0.160045 3.350342 9 48 0 -2.427507 1.116779 -2.340195 10 8 0 -5.124025 -0.278869 5.630199 11 52 0 2.397140 1.741281 3.038339 12 52 0 0.498394 -3.215867 2.732536 13 1 0 -2.806415 -1.611182 3.791820 14 52 0 -2.111669 0.828481 1.492720 15 1 0 -2.817502 -1.515624 5.575256 16 52 0 4.993270 1.010667 -1.534445 17 1 0 -5.806687 0.180496 3.432944 18 52 0 2.235360 4.524703 -1.398380 19 48 0 1.415805 3.880157 1.370677 20 48 0 4.309252 0.509624 1.283624 21 52 0 -1.396562 -4.535240 -1.981843 22 52 0 3.026269 -3.912466 -1.805119 23 52 0 -3.068849 3.932517 -1.987755 24 52 0 -4.866609 -0.440497 -2.058174 25 48 0 2.845896 -3.366901 1.080934 26 48 0 -1.595768 -3.898128 0.870388 27 48 0 -4.366103 -0.843657 0.829604 28 48 0 -2.593131 3.607964 0.900385 29 48 0 4.909165 -1.833057 -1.239095 30 48 0 -0.543267 5.132366 -1.319278 31 52 0 5.397788 -2.160699 1.657667 32 52 0 -0.837141 5.718444 1.627741 33 48 0 -3.850385 -3.103811 -1.704232 34 52 0 -4.479493 -3.672369 1.169990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0115712 0.0112950 0.0082827 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3320.1352722866 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12276 LenP2D= 30599. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.136104214 A.U. after 17 cycles Convg = 0.6275D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12276 LenP2D= 30599. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.001161748 -0.000671642 -0.000039827 2 16 0.001798630 -0.001287025 0.000464408 3 52 -0.000026581 0.000113004 0.000143906 4 6 -0.005758512 -0.000816149 -0.003380115 5 48 -0.000147613 -0.000016194 0.000863784 6 6 0.004604149 0.008784832 -0.007665666 7 48 -0.000032095 0.000629879 0.000283134 8 8 -0.006537454 -0.004998681 0.002052379 9 48 0.000938592 0.000703384 -0.000073607 10 8 0.000497544 -0.001001404 0.004665681 11 52 0.000244523 0.000703046 0.000037117 12 52 -0.000088083 0.000106000 -0.000797144 13 1 0.000526222 0.000358998 0.000845798 14 52 0.003754091 -0.001279113 0.007121688 15 1 -0.000614842 -0.000684801 -0.000039276 16 52 0.000285918 -0.001119079 0.000026274 17 1 -0.000128769 -0.001409710 -0.001535308 18 52 0.000357430 0.000570057 0.000502887 19 48 -0.000433434 -0.001121447 -0.000168972 20 48 -0.000261962 0.001040319 0.000111142 21 52 -0.000329213 0.000337013 0.001161601 22 52 -0.000631355 -0.000074408 0.000411810 23 52 -0.000992424 -0.000586403 -0.000577753 24 52 -0.000263174 -0.001258847 -0.000168218 25 48 -0.000407540 -0.000258759 0.000217536 26 48 0.000042254 -0.000139158 -0.000444833 27 48 0.001196246 0.001126142 -0.001840768 28 48 0.000102299 -0.000437138 0.001224267 29 48 0.000227029 0.000225913 0.000954562 30 48 0.000423872 -0.000395848 -0.000574086 31 52 0.000978622 0.000692577 -0.001510265 32 52 0.000737502 0.000476505 -0.001109050 33 48 -0.000260460 -0.000051711 0.000060912 34 52 -0.000963159 0.001739849 -0.001224000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008784832 RMS 0.002010468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015259582 RMS 0.001861438 Search for a local minimum. Step number 63 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 58 63 ITU= 0 0 -1 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 1 ITU= 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00172 0.00231 0.00418 0.00602 Eigenvalues --- 0.00855 0.01017 0.01101 0.01197 0.01303 Eigenvalues --- 0.01470 0.01479 0.01687 0.01738 0.01906 Eigenvalues --- 0.02068 0.02376 0.02565 0.02740 0.02942 Eigenvalues --- 0.03438 0.03995 0.04072 0.04179 0.04552 Eigenvalues --- 0.04847 0.05040 0.05546 0.05796 0.05886 Eigenvalues --- 0.05981 0.06128 0.06283 0.06350 0.06489 Eigenvalues --- 0.06557 0.06655 0.06812 0.06824 0.06852 Eigenvalues --- 0.07024 0.07074 0.07169 0.07236 0.07282 Eigenvalues --- 0.07405 0.07537 0.07587 0.07634 0.07671 Eigenvalues --- 0.07734 0.07815 0.07881 0.07913 0.08173 Eigenvalues --- 0.08202 0.08363 0.08433 0.08687 0.08771 Eigenvalues --- 0.08838 0.08991 0.09127 0.09517 0.09896 Eigenvalues --- 0.10421 0.10568 0.10754 0.11040 0.11442 Eigenvalues --- 0.11746 0.12252 0.12937 0.13406 0.13575 Eigenvalues --- 0.14067 0.14570 0.14832 0.15556 0.15971 Eigenvalues --- 0.16450 0.16898 0.17521 0.19675 0.20437 Eigenvalues --- 0.21343 0.22887 0.24960 0.28625 0.33486 Eigenvalues --- 0.36867 0.37476 0.38960 0.53116 0.55644 Eigenvalues --- 0.87358 RFO step: Lambda=-2.70584069D-03 EMin= 2.22744486D-04 Quartic linear search produced a step of -0.21661. Iteration 1 RMS(Cart)= 0.03766335 RMS(Int)= 0.00080069 Iteration 2 RMS(Cart)= 0.00138171 RMS(Int)= 0.00040210 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00040210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18281 0.00571 -0.00477 0.01203 0.00726 5.19007 R2 12.12563 0.00042 0.01639 -0.03794 -0.02140 12.10423 R3 5.52441 0.00054 0.00066 -0.00537 -0.00479 5.51962 R4 5.49776 0.00038 0.00641 -0.01365 -0.00719 5.49056 R5 5.87679 -0.00084 0.00169 0.00820 0.00883 5.88562 R6 3.59221 0.00806 0.00391 0.00216 0.00607 3.59828 R7 5.45369 -0.00025 0.00118 -0.00504 -0.00374 5.44995 R8 5.43220 0.00063 0.00315 -0.00687 -0.00369 5.42851 R9 5.51645 -0.00010 -0.00322 0.00621 0.00320 5.51964 R10 2.86257 0.00045 -0.00262 0.00354 0.00092 2.86349 R11 2.06089 0.00061 -0.00001 0.00022 0.00022 2.06111 R12 2.06496 -0.00043 -0.00029 0.00019 -0.00010 2.06486 R13 5.45771 -0.00022 -0.00068 0.00332 0.00269 5.46040 R14 5.44687 0.00024 0.00147 0.00181 0.00336 5.45023 R15 2.66305 0.00626 -0.00537 0.01220 0.00683 2.66988 R16 2.33472 -0.00420 0.00060 -0.00071 -0.00011 2.33461 R17 5.46054 0.00033 0.00095 0.00084 0.00178 5.46232 R18 5.46488 -0.00004 -0.00155 0.00470 0.00320 5.46808 R19 1.86272 0.00173 -0.00031 0.00178 0.00147 1.86419 R20 5.49774 0.00088 -0.00023 0.00618 0.00624 5.50398 R21 5.49448 0.00060 -0.00044 0.00924 0.00917 5.50364 R22 5.45044 0.00057 -0.00057 0.00250 0.00233 5.45277 R23 5.42854 0.00036 0.00049 0.00238 0.00289 5.43144 R24 5.43156 0.00052 0.00064 -0.00039 0.00018 5.43174 R25 5.45034 -0.00047 -0.00181 -0.00320 -0.00460 5.44574 R26 5.45023 0.00035 -0.00486 0.01211 0.00655 5.45677 R27 5.44693 -0.00040 -0.00255 0.00872 0.00552 5.45246 R28 5.56120 0.00078 0.00257 -0.00757 -0.00497 5.55623 R29 5.40510 0.00045 0.00266 -0.00030 0.00231 5.40741 R30 5.59141 0.00049 -0.00017 0.00244 0.00231 5.59373 R31 5.37702 0.00066 0.00367 -0.00415 -0.00022 5.37680 R32 5.51630 -0.00047 -0.00079 -0.00521 -0.00592 5.51038 R33 5.49499 0.00000 -0.00233 0.00237 0.00006 5.49506 R34 5.53558 0.00109 0.00443 -0.00034 0.00416 5.53974 R35 5.39394 0.00036 0.00207 -0.00068 0.00164 5.39558 R36 5.56090 0.00104 0.00263 -0.00727 -0.00465 5.55624 R37 5.40793 0.00054 0.00307 -0.00061 0.00241 5.41034 R38 5.56523 -0.00138 -0.00272 -0.00845 -0.01135 5.55388 R39 5.43278 0.00079 0.00324 -0.00048 0.00300 5.43578 R40 5.59062 0.00087 -0.00219 -0.00167 -0.00425 5.58637 R41 5.42823 0.00040 0.00167 0.00516 0.00712 5.43534 R42 5.44415 0.00061 0.00242 -0.00514 -0.00266 5.44149 R43 5.49537 -0.00056 0.00212 -0.01105 -0.00894 5.48642 R44 5.38832 0.00173 0.00026 0.00874 0.00876 5.39707 R45 5.36718 0.00008 0.00318 -0.00410 -0.00109 5.36609 A1 2.14968 0.00298 0.03243 -0.07551 -0.04320 2.10648 A2 1.89871 0.00091 0.00414 0.00408 0.00900 1.90771 A3 1.97564 -0.00148 -0.00612 0.00093 -0.00547 1.97018 A4 1.15636 0.00366 0.00517 -0.00624 -0.00055 1.15581 A5 1.53494 -0.00043 -0.00394 0.00782 0.00412 1.53907 A6 1.55128 0.00008 -0.00682 0.01437 0.00755 1.55882 A7 0.99338 -0.00071 0.02725 -0.06942 -0.04271 0.95068 A8 2.29438 -0.00063 -0.00945 0.01944 0.01041 2.30479 A9 1.86853 -0.00130 0.01129 -0.02952 -0.01865 1.84988 A10 1.94244 0.00121 0.00410 -0.00847 -0.00474 1.93770 A11 1.84360 0.01526 -0.00183 0.02322 0.02139 1.86499 A12 1.17667 0.00032 0.00289 -0.00395 -0.00117 1.17550 A13 1.16502 0.00014 0.00492 -0.01128 -0.00638 1.15864 A14 1.26888 -0.00044 -0.00133 -0.00161 -0.00256 1.26632 A15 1.83512 0.00027 0.00445 -0.00867 -0.00425 1.83087 A16 1.91679 -0.00040 -0.00014 -0.00365 -0.00360 1.91319 A17 1.89694 0.00013 0.00232 -0.00523 -0.00279 1.89415 A18 1.94200 0.00530 -0.00262 0.00111 -0.00152 1.94048 A19 1.93311 -0.00115 -0.00372 0.00604 0.00232 1.93543 A20 1.85748 -0.00224 0.00017 -0.00279 -0.00264 1.85483 A21 1.92450 0.00310 0.00105 0.00581 0.00689 1.93139 A22 1.88904 -0.00589 0.00294 -0.00769 -0.00475 1.88429 A23 1.91599 0.00051 0.00229 -0.00323 -0.00090 1.91508 A24 2.27464 -0.00011 -0.00147 0.00389 0.00253 2.27717 A25 2.23644 0.00042 -0.00096 0.00290 0.00197 2.23840 A26 1.77179 -0.00030 0.00249 -0.00697 -0.00449 1.76730 A27 1.97784 0.01124 -0.00512 0.01687 0.01175 1.98959 A28 2.20572 -0.00320 0.00037 -0.00437 -0.00399 2.20173 A29 2.09952 -0.00805 0.00477 -0.01258 -0.00782 2.09170 A30 2.22367 0.00008 0.00016 -0.00290 -0.00266 2.22101 A31 2.29188 -0.00010 -0.00293 0.00610 0.00314 2.29502 A32 1.76759 0.00001 0.00275 -0.00333 -0.00059 1.76700 A33 1.89071 -0.00184 0.00544 -0.01136 -0.00591 1.88480 A34 2.14256 0.00015 0.00710 -0.01097 -0.00384 2.13872 A35 2.22182 -0.00019 -0.00107 0.00189 0.00061 2.22243 A36 1.89832 -0.00001 -0.00389 0.00191 -0.00174 1.89658 A37 1.85764 0.00039 -0.00053 0.00249 0.00202 1.85966 A38 1.73737 0.00045 0.00546 -0.01147 -0.00630 1.73107 A39 1.76322 0.00038 0.00157 0.00027 0.00181 1.76503 A40 1.72980 0.00029 0.00670 -0.01410 -0.00758 1.72222 A41 1.83341 -0.00011 0.00514 -0.01394 -0.00859 1.82482 A42 1.78195 -0.00021 -0.00157 0.00647 0.00491 1.78686 A43 2.10876 -0.00269 -0.00323 -0.00870 -0.00931 2.09945 A44 2.20331 0.00111 -0.00965 0.01199 0.00448 2.20779 A45 1.96195 0.00130 0.00724 -0.03364 -0.02343 1.93852 A46 1.61018 0.00010 0.00200 -0.00195 0.00019 1.61036 A47 1.82376 0.00003 0.00222 -0.00286 -0.00065 1.82311 A48 1.29222 -0.00014 -0.00129 0.00197 0.00074 1.29296 A49 1.61926 0.00021 0.00179 0.00065 0.00249 1.62175 A50 1.80014 0.00018 0.00549 -0.00739 -0.00190 1.79824 A51 1.31814 -0.00016 -0.00297 0.00331 0.00069 1.31883 A52 2.22485 -0.00046 0.00185 -0.00844 -0.00650 2.21835 A53 2.31676 0.00004 -0.00510 0.00796 0.00314 2.31990 A54 1.73048 0.00045 0.00295 0.00085 0.00346 1.73394 A55 2.30050 -0.00048 -0.00252 0.00326 0.00070 2.30120 A56 2.17042 -0.00066 0.00077 -0.00383 -0.00293 2.16749 A57 1.76452 0.00122 0.00302 -0.00140 0.00155 1.76607 A58 1.62353 0.00008 0.00020 -0.00163 -0.00149 1.62204 A59 1.82674 -0.00019 0.00184 -0.00176 -0.00002 1.82673 A60 1.30546 -0.00033 -0.00202 0.00045 -0.00113 1.30433 A61 1.64887 -0.00021 -0.00173 0.00195 0.00032 1.64918 A62 1.81486 -0.00016 0.00290 -0.00509 -0.00211 1.81276 A63 1.27828 0.00030 -0.00005 0.00014 0.00003 1.27830 A64 1.54733 0.00003 0.00979 -0.02525 -0.01512 1.53220 A65 1.81156 0.00005 0.00178 -0.00535 -0.00359 1.80796 A66 1.24090 -0.00071 0.00057 -0.00175 -0.00156 1.23934 A67 1.59655 -0.00014 0.00603 -0.02195 -0.01570 1.58085 A68 1.78418 0.00019 0.00487 -0.01267 -0.00781 1.77637 A69 1.25931 -0.00005 -0.00100 0.00250 0.00096 1.26027 A70 2.24383 0.00028 0.00275 -0.00576 -0.00311 2.24072 A71 2.19743 -0.00082 -0.00206 0.00118 -0.00082 2.19661 A72 1.79227 0.00063 0.00042 0.00297 0.00346 1.79573 A73 2.25328 0.00009 0.00139 -0.00511 -0.00365 2.24963 A74 2.25898 -0.00119 -0.00326 0.00243 -0.00044 2.25854 A75 1.75650 0.00109 0.00144 0.00358 0.00459 1.76109 A76 1.85216 -0.00101 0.01970 -0.04484 -0.02577 1.82638 A77 2.18805 0.00165 0.00486 -0.01763 -0.01179 2.17627 A78 1.81831 0.00061 0.00347 -0.00531 -0.00088 1.81742 A79 1.91217 -0.00064 0.01638 -0.04188 -0.02615 1.88602 A80 2.16596 -0.00043 0.00065 -0.00528 -0.00437 2.16159 A81 1.84329 0.00156 0.00134 0.00249 0.00450 1.84779 A82 2.37654 0.00017 -0.00184 0.00080 -0.00106 2.37548 A83 2.43763 -0.00060 -0.00614 0.00748 0.00140 2.43903 A84 1.59794 -0.00019 -0.00404 0.00673 0.00276 1.60070 A85 1.55747 -0.00072 0.00177 -0.00639 -0.00440 1.55307 A86 2.42969 0.00005 -0.00438 0.00690 0.00258 2.43228 A87 1.59608 -0.00080 -0.00267 0.00572 0.00319 1.59928 D1 1.43198 0.00220 0.03498 -0.05078 -0.01494 1.41704 D2 -3.10236 0.00369 0.05020 -0.07278 -0.02336 -3.12572 D3 -0.39636 0.00143 0.02942 -0.02436 0.00495 -0.39140 D4 1.42001 0.00454 0.03768 -0.03642 0.00127 1.42128 D5 2.05968 0.00108 0.00507 0.00662 0.01132 2.07100 D6 -2.14448 0.00111 0.00533 0.00625 0.01121 -2.13327 D7 -0.05120 0.00148 0.00612 0.00766 0.01337 -0.03784 D8 0.11895 -0.00037 -0.00588 0.01252 0.00679 0.12574 D9 2.19797 -0.00034 -0.00562 0.01215 0.00668 2.20465 D10 -1.99194 0.00003 -0.00483 0.01356 0.00883 -1.98310 D11 -2.17711 0.00024 0.00267 -0.00557 -0.00298 -2.18008 D12 -0.09808 0.00028 0.00293 -0.00594 -0.00309 -0.10117 D13 1.99519 0.00065 0.00372 -0.00453 -0.00093 1.99426 D14 2.07275 -0.00145 0.00213 -0.00851 -0.00652 2.06623 D15 -2.13141 -0.00142 0.00239 -0.00888 -0.00663 -2.13804 D16 -0.03813 -0.00105 0.00318 -0.00747 -0.00447 -0.04261 D17 -1.32768 -0.00262 -0.02907 0.06904 0.04016 -1.28752 D18 3.13019 -0.00328 -0.03254 0.07212 0.03992 -3.11308 D19 0.84483 0.00059 0.00540 -0.00819 -0.00297 0.84186 D20 -0.98049 -0.00007 0.00192 -0.00511 -0.00321 -0.98369 D21 2.35784 0.00037 -0.00583 0.01627 0.01003 2.36788 D22 0.53253 -0.00029 -0.00931 0.01935 0.00979 0.54232 D23 -0.10435 0.00118 -0.01957 0.05575 0.03643 -0.06791 D24 -1.92966 0.00052 -0.02305 0.05883 0.03619 -1.89347 D25 -3.09538 0.00260 0.02929 -0.07342 -0.04399 -3.13937 D26 1.35097 0.00275 0.02735 -0.07241 -0.04479 1.30618 D27 0.98971 -0.00038 -0.00181 0.00386 0.00212 0.99183 D28 -0.84712 -0.00022 -0.00375 0.00487 0.00132 -0.84580 D29 -0.51595 0.00008 0.00814 -0.01783 -0.00946 -0.52541 D30 -2.35278 0.00023 0.00620 -0.01682 -0.01025 -2.36304 D31 1.92502 -0.00151 0.02403 -0.06391 -0.04036 1.88466 D32 0.08819 -0.00135 0.02209 -0.06291 -0.04116 0.04703 D33 -1.47690 0.00301 -0.04785 0.14126 0.09342 -1.38348 D34 1.50826 0.00068 0.05064 -0.11909 -0.06750 1.44076 D35 1.67665 0.00065 -0.05053 0.12805 0.07699 1.75363 D36 -1.62138 -0.00168 0.04796 -0.13231 -0.08394 -1.70531 D37 3.00027 0.00073 -0.04969 0.12685 0.07645 3.07672 D38 -0.29775 -0.00160 0.04880 -0.13350 -0.08447 -0.38222 D39 0.38852 0.00193 -0.05457 0.14349 0.08874 0.47726 D40 -2.90950 -0.00040 0.04392 -0.11686 -0.07218 -2.98169 D41 -2.47221 -0.00934 -0.03074 -0.03858 -0.06930 -2.54151 D42 -0.32498 -0.00243 -0.03377 -0.02605 -0.05985 -0.38483 D43 1.75677 -0.00378 -0.03296 -0.02829 -0.06125 1.69552 D44 1.53938 0.00003 -0.00198 -0.00028 -0.00236 1.53702 D45 -1.63425 0.00023 0.00725 -0.00962 -0.00252 -1.63677 D46 0.55749 -0.00014 -0.00681 0.01017 0.00336 0.56085 D47 -2.61614 0.00006 0.00241 0.00084 0.00320 -2.61294 D48 2.59551 -0.00004 -0.00170 -0.00239 -0.00390 2.59161 D49 -0.57813 0.00016 0.00753 -0.01173 -0.00405 -0.58218 D50 1.62293 -0.00035 -0.00487 0.01044 0.00581 1.62874 D51 -1.53084 -0.00027 0.00192 -0.00678 -0.00467 -1.53551 D52 2.61225 -0.00006 -0.00133 0.00468 0.00343 2.61569 D53 -0.54152 0.00002 0.00546 -0.01253 -0.00705 -0.54857 D54 0.56072 0.00020 -0.00474 0.01596 0.01113 0.57186 D55 -2.59305 0.00028 0.00205 -0.00125 0.00065 -2.59239 D56 1.72815 0.00074 -0.00983 0.02647 0.01665 1.74481 D57 -1.65440 0.00048 0.00435 -0.01504 -0.01090 -1.66530 D58 0.72755 0.00039 -0.01261 0.03011 0.01752 0.74508 D59 -2.65500 0.00012 0.00157 -0.01140 -0.01003 -2.66503 D60 2.72640 0.00057 -0.00606 0.01495 0.00904 2.73544 D61 -0.65616 0.00030 0.00813 -0.02656 -0.01851 -0.67467 D62 1.49929 0.00386 0.00920 -0.00233 0.00687 1.50616 D63 -1.65769 0.00347 0.01103 -0.00826 0.00276 -1.65492 D64 -0.65286 -0.00057 0.01500 -0.01494 0.00004 -0.65282 D65 2.47334 -0.00096 0.01683 -0.02088 -0.00406 2.46928 D66 -2.74889 0.00060 0.00967 -0.00970 0.00000 -2.74889 D67 0.37732 0.00020 0.01150 -0.01563 -0.00411 0.37321 D68 -1.70637 0.00047 0.00726 -0.00890 -0.00169 -1.70805 D69 -0.41318 0.00035 0.00639 -0.00728 -0.00085 -0.41403 D70 1.46094 0.00030 -0.00015 -0.00150 -0.00163 1.45932 D71 2.75412 0.00017 -0.00103 0.00012 -0.00079 2.75333 D72 1.61052 -0.00040 -0.00155 -0.00315 -0.00450 1.60602 D73 0.28794 -0.00029 0.00113 -0.00676 -0.00579 0.28216 D74 -1.55600 -0.00025 0.00564 -0.01029 -0.00454 -1.56054 D75 -2.87858 -0.00013 0.00832 -0.01390 -0.00583 -2.88440 D76 -3.12732 0.00038 -0.00162 0.01759 0.01596 -3.11135 D77 0.02862 0.00071 -0.00331 0.02307 0.01976 0.04838 D78 -1.64685 0.00008 0.00369 -0.00879 -0.00527 -1.65212 D79 -0.33663 -0.00024 0.00162 -0.00872 -0.00682 -0.34344 D80 1.50406 0.00002 -0.00156 0.00434 0.00271 1.50678 D81 2.81429 -0.00030 -0.00363 0.00441 0.00116 2.81545 D82 1.66995 0.00006 -0.00418 0.01067 0.00647 1.67642 D83 0.38148 -0.00020 -0.00371 0.01011 0.00639 0.38788 D84 -1.48151 0.00012 0.00133 -0.00328 -0.00205 -1.48356 D85 -2.76997 -0.00013 0.00180 -0.00385 -0.00213 -2.77210 D86 -1.78437 0.00002 0.00684 -0.01916 -0.01210 -1.79647 D87 -0.55987 -0.00072 0.00987 -0.02717 -0.01737 -0.57725 D88 1.55908 0.00027 -0.00506 0.01524 0.01058 1.56966 D89 2.78357 -0.00047 -0.00204 0.00723 0.00530 2.78888 D90 1.73929 -0.00048 -0.00550 0.01951 0.01360 1.75289 D91 0.48170 -0.00039 -0.00569 0.02121 0.01564 0.49734 D92 -1.61588 -0.00070 0.00797 -0.01879 -0.01115 -1.62703 D93 -2.87346 -0.00061 0.00778 -0.01709 -0.00911 -2.88257 D94 -1.80376 -0.00018 -0.00336 0.00747 0.00446 -1.79930 D95 1.14372 0.00006 -0.00547 0.01070 0.00559 1.14932 D96 0.00280 0.00055 0.00294 -0.00411 -0.00115 0.00166 D97 2.95029 0.00079 0.00083 -0.00089 -0.00001 2.95027 D98 1.80718 0.00027 0.00386 -0.00580 -0.00197 1.80520 D99 -0.94268 -0.00029 -0.00198 0.00246 0.00049 -0.94219 D100 -0.09468 -0.00035 0.00252 -0.00545 -0.00287 -0.09755 D101 -2.84454 -0.00091 -0.00332 0.00281 -0.00040 -2.84494 D102 -1.81932 0.00032 -0.00298 0.00547 0.00239 -1.81693 D103 0.92981 0.00076 0.00146 -0.00006 0.00132 0.93112 D104 0.05959 0.00024 0.00391 -0.01152 -0.00757 0.05202 D105 2.80872 0.00068 0.00836 -0.01705 -0.00865 2.80008 D106 1.78105 -0.00011 0.00261 -0.00174 0.00060 1.78165 D107 -1.14274 -0.00019 0.00552 -0.00891 -0.00371 -1.14645 D108 -0.01700 -0.00032 -0.00556 0.01522 0.00958 -0.00742 D109 -2.94079 -0.00040 -0.00265 0.00805 0.00528 -2.93551 D110 -2.25967 -0.00208 0.03872 -0.10306 -0.06367 -2.32334 D111 -0.14451 -0.00095 0.07100 -0.16932 -0.09851 -0.24303 D112 1.01827 -0.00009 -0.04965 0.12030 0.07216 1.09043 D113 3.13342 0.00104 -0.01738 0.05404 0.03732 -3.11245 D114 2.21322 0.00189 -0.03964 0.11247 0.07209 2.28531 D115 0.01696 0.00061 -0.06202 0.15929 0.09705 0.11401 D116 -1.07360 -0.00059 0.05315 -0.12770 -0.07560 -1.14921 D117 3.01332 -0.00186 0.03076 -0.08088 -0.05065 2.96268 D118 -0.57421 -0.00008 -0.00325 0.00499 0.00165 -0.57256 D119 2.24039 0.00014 0.00152 -0.00259 -0.00116 2.23923 D120 -2.39691 -0.00008 -0.00503 0.00747 0.00240 -2.39451 D121 0.41769 0.00014 -0.00025 -0.00010 -0.00041 0.41728 D122 0.19931 -0.00044 -0.00282 0.00073 -0.00212 0.19718 D123 1.73846 -0.00038 -0.00167 0.00000 -0.00154 1.73692 D124 0.72914 -0.00030 -0.00612 0.01122 0.00509 0.73423 D125 -2.26846 -0.00047 -0.00378 0.00780 0.00391 -2.26455 D126 2.52436 -0.00017 -0.00087 0.00339 0.00249 2.52686 D127 -0.47324 -0.00034 0.00147 -0.00003 0.00132 -0.47192 D128 -0.12712 0.00019 -0.00290 0.00846 0.00565 -0.12147 D129 -1.68902 0.00005 -0.00259 0.00508 0.00236 -1.68666 D130 -1.31815 -0.00090 0.00085 -0.00687 -0.00635 -1.32450 D131 1.66776 -0.00077 -0.00069 -0.00533 -0.00631 1.66145 D132 1.19467 0.00089 0.00388 -0.00352 0.00042 1.19509 D133 -1.65269 0.00068 0.00040 0.00157 0.00213 -1.65056 D134 -0.69682 0.00028 0.00606 -0.01372 -0.00760 -0.70442 D135 2.27412 0.00013 0.00326 -0.00791 -0.00446 2.26967 D136 -2.51861 0.00050 0.00418 -0.01233 -0.00800 -2.52661 D137 0.45233 0.00035 0.00138 -0.00652 -0.00485 0.44748 D138 0.16240 0.00007 0.00033 0.00752 0.00770 0.17011 D139 1.71854 0.00012 -0.00051 0.00638 0.00582 1.72436 D140 0.62402 -0.00010 -0.00288 0.00706 0.00416 0.62818 D141 -2.19442 -0.00021 -0.00599 0.01147 0.00549 -2.18893 D142 2.42647 -0.00020 0.00066 0.00118 0.00187 2.42834 D143 -0.39197 -0.00031 -0.00245 0.00559 0.00320 -0.38877 D144 -0.18339 0.00038 0.00147 -0.00146 0.00004 -0.18336 D145 -1.76313 0.00048 0.00422 -0.00511 -0.00094 -1.76407 D146 -0.09964 -0.00004 -0.02376 0.05451 0.03132 -0.06831 D147 2.27073 0.00015 -0.00748 0.01749 0.00970 2.28043 D148 -1.93360 -0.00017 -0.02214 0.05088 0.02945 -1.90415 D149 0.43677 0.00002 -0.00586 0.01386 0.00783 0.44460 D150 0.26217 0.00023 -0.00364 0.00918 0.00545 0.26762 D151 1.72313 0.00004 0.00658 -0.01697 -0.01021 1.71292 D152 0.13899 0.00085 0.02313 -0.05438 -0.03181 0.10718 D153 -2.19948 -0.00091 -0.00065 -0.00125 -0.00158 -2.20106 D154 1.92571 0.00111 0.02633 -0.06070 -0.03497 1.89075 D155 -0.41276 -0.00066 0.00255 -0.00757 -0.00474 -0.41749 D156 -0.22516 0.00016 0.00125 -0.01191 -0.01072 -0.23588 D157 -1.75385 0.00039 -0.00340 0.00692 0.00334 -1.75051 D158 -1.19656 -0.00121 -0.00237 -0.00034 -0.00272 -1.19927 D159 1.63347 -0.00085 0.00174 -0.00634 -0.00460 1.62887 D160 1.30540 0.00071 -0.00210 0.01135 0.00975 1.31515 D161 -1.66474 0.00067 0.00001 0.00658 0.00703 -1.65770 D162 -0.48532 -0.00062 -0.04186 0.09002 0.04909 -0.43623 D163 1.64472 -0.00024 -0.00386 0.00738 0.00346 1.64818 D164 0.53896 0.00048 0.03499 -0.07895 -0.04487 0.49409 D165 -1.68663 0.00014 0.00741 -0.01463 -0.00732 -1.69395 Item Value Threshold Converged? Maximum Force 0.015260 0.000450 NO RMS Force 0.001861 0.000300 NO Maximum Displacement 0.210884 0.001800 NO RMS Displacement 0.037960 0.001200 NO Predicted change in Energy=-1.465524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.799093 1.292695 0.381872 2 16 0 1.008663 -0.235774 -1.758710 3 52 0 0.329183 -0.453819 6.366577 4 6 0 -0.806369 0.213947 -2.118028 5 48 0 3.174564 -0.334359 5.911675 6 6 0 -1.583173 -0.992365 -2.605366 7 48 0 -0.642410 2.154915 5.657639 8 8 0 -2.121488 -1.786436 -1.568167 9 48 0 -0.870882 -2.412924 4.562907 10 8 0 -1.784687 -1.301759 -3.784323 11 52 0 4.595131 0.716564 0.999656 12 52 0 0.183978 3.684075 0.720288 13 1 0 -1.281426 0.647357 -1.237073 14 52 0 0.200492 -1.257683 1.182112 15 1 0 -0.785416 0.949906 -2.925413 16 52 0 5.023129 1.872173 6.163326 17 1 0 -2.581014 -2.555772 -1.980620 18 52 0 4.950040 -2.470717 5.135855 19 48 0 4.641639 -1.882971 2.251159 20 48 0 4.924845 2.435737 3.279286 21 52 0 -3.245637 2.823070 4.593695 22 52 0 0.586357 4.769257 5.825447 23 52 0 0.343704 -5.007112 4.035545 24 52 0 -3.598597 -2.436097 3.542552 25 48 0 1.501186 4.773467 3.031155 26 48 0 -2.302740 2.728896 1.819563 27 48 0 -2.679377 -1.296290 0.974504 28 48 0 1.256415 -3.928583 1.458456 29 48 0 3.393037 4.206192 5.874840 30 48 0 3.166455 -4.475720 4.190122 31 52 0 4.324633 5.280976 3.280501 32 52 0 4.018840 -4.563058 1.285698 33 48 0 -4.248927 0.365678 3.541604 34 52 0 -4.314242 1.017535 0.613662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.746468 0.000000 3 Te 6.405282 8.156563 0.000000 4 C 3.768505 1.904127 8.586263 0.000000 5 Cd 5.926039 7.970925 2.883990 8.979120 0.000000 6 C 5.058143 2.829641 9.189282 1.515292 9.777986 7 Cd 5.876910 7.965153 2.872643 8.015937 4.564023 8 O 5.353004 3.498385 8.410815 2.456301 9.279263 9 Cd 6.192045 6.945179 2.920869 7.179102 4.743969 10 O 6.077158 3.611404 10.403279 2.455811 10.933545 11 Te 2.920858 4.623665 6.954994 6.256898 5.220190 12 Te 2.905481 4.710706 7.001702 4.591146 7.214008 13 H 3.539356 2.509289 7.849977 1.090690 8.480814 14 Te 3.114536 3.216500 5.247994 3.751052 5.662720 15 H 4.211333 2.446580 9.463290 1.092678 9.768567 16 Te 6.644954 9.127871 5.242583 10.262241 2.889517 17 H 6.291057 4.279885 9.086427 3.292353 10.017468 18 Te 6.833160 8.250117 5.189882 9.641705 2.884135 19 Cd 4.653939 5.656043 6.129961 7.291615 4.236731 20 Cd 4.412695 6.917721 6.245079 8.180108 4.203140 21 Te 6.747651 8.234600 5.163376 7.602946 7.274985 22 Te 6.571888 9.096599 5.257326 9.262254 5.723036 23 Te 7.426644 7.535331 5.115310 8.151600 5.776526 24 Te 7.282090 7.360139 5.228002 6.845542 7.477015 25 Cd 4.384430 6.948229 6.310558 7.254525 6.098153 26 Cd 4.577626 5.706023 6.142640 4.905989 7.491980 27 Cd 5.206798 4.711347 6.231825 3.918256 7.718134 28 Cd 5.358663 4.903914 6.084685 5.848664 6.035636 29 Cd 6.418864 9.148081 5.598634 9.872131 4.545953 30 Cd 7.046066 7.617205 5.381706 8.807330 4.484939 31 Te 5.539565 8.174584 7.640377 9.008112 6.306958 32 Te 6.327244 6.087280 7.504315 7.595247 6.324109 33 Cd 6.886349 7.489814 5.441611 6.626135 7.824033 34 Te 6.123912 5.960893 7.538057 4.518082 9.272473 6 7 8 9 10 6 C 0.000000 7 Cd 8.892000 0.000000 8 O 1.412839 8.362666 0.000000 9 Cd 7.342308 4.702743 6.288606 0.000000 10 O 1.235424 10.119488 2.293402 8.470299 0.000000 11 Te 7.354458 7.155242 7.613914 7.236556 8.225701 12 Te 6.004322 5.234376 6.362286 7.283670 7.001836 13 H 2.156841 7.086475 2.595895 6.570665 3.246661 14 Te 4.194859 5.690927 3.638022 3.729906 5.348678 15 H 2.123973 8.668408 3.333882 8.209194 2.608881 16 Te 11.346311 5.695085 11.144817 7.460748 12.464988 17 H 1.957099 9.181054 0.986489 6.764813 2.336671 18 Te 10.236937 7.276277 9.768247 5.849336 11.237997 19 Cd 7.945269 7.471934 7.767654 6.001076 8.835299 20 Cd 9.419942 6.060508 9.538100 7.664702 10.434619 21 Te 8.315517 2.890537 7.776876 5.749439 9.451972 22 Te 10.439433 2.893582 10.245733 7.436483 11.611493 23 Te 7.995795 7.409334 6.917478 2.912583 8.911229 24 Te 6.628966 5.855768 5.359418 2.912403 7.632830 25 Cd 8.632987 4.283718 8.792602 7.721217 9.703405 26 Cd 5.826282 4.221016 5.647813 6.001206 6.922290 27 Cd 3.756262 6.163749 2.648897 4.170631 4.842203 28 Cd 5.761882 7.632013 5.015921 4.057120 6.605697 29 Cd 11.122120 4.532079 11.032675 7.982159 12.265634 30 Cd 8.992852 7.786294 8.267556 4.549086 9.908562 31 Te 10.435535 6.332027 10.724288 9.371981 11.426632 32 Te 7.698882 9.272123 7.318320 6.266782 8.367922 33 Cd 6.836356 4.548180 5.938632 4.491645 7.907087 34 Te 4.675530 6.341742 4.175021 6.262692 5.578535 11 12 13 14 15 11 Te 0.000000 12 Te 5.323761 0.000000 13 H 6.288216 3.898760 0.000000 14 Te 4.821182 4.963319 3.417267 0.000000 15 H 6.664150 4.659028 1.785512 4.766259 0.000000 16 Te 5.308682 7.505134 9.798647 7.606992 10.825662 17 H 8.431327 7.340012 3.535792 4.407344 4.050504 18 Te 5.233819 8.949527 9.442868 6.297756 10.468054 19 Cd 2.885482 7.294265 7.324822 4.610600 8.017170 20 Cd 2.874192 5.530158 7.881218 6.352874 8.562305 21 Te 8.878746 5.244700 6.526080 6.337764 8.130094 22 Te 7.468791 5.234709 8.387960 7.617970 9.646075 23 Te 7.749304 9.303396 7.900288 4.713894 9.231246 24 Te 9.140173 7.728490 6.141806 4.625301 7.823911 25 Cd 5.491625 2.874356 6.556332 6.440927 7.438338 26 Cd 7.232036 2.881760 3.836524 4.750298 5.289790 27 Cd 7.547892 5.750432 3.259310 2.887601 4.882810 28 Cd 5.738895 7.723185 5.886063 2.885315 6.869282 29 Cd 6.114732 6.094266 9.224707 7.878323 10.271676 30 Cd 6.259393 9.355061 8.688153 5.310444 9.781899 31 Te 5.109723 5.123456 8.561938 8.010358 9.131491 32 Te 5.318678 9.112687 7.848924 5.051338 8.438430 33 Cd 9.208799 6.214679 5.632154 5.291487 7.359317 34 Te 8.922807 5.230276 3.572146 5.087492 4.998224 16 17 18 19 20 16 Te 0.000000 17 H 11.989727 0.000000 18 Te 4.463376 10.361863 0.000000 19 Cd 5.436147 8.398055 2.960072 0.000000 20 Cd 2.940229 10.436460 5.246024 4.448425 0.000000 21 Te 8.469973 8.520287 9.771757 9.478577 8.284593 22 Te 5.309633 11.163466 8.481420 8.571638 5.545334 23 Te 8.587726 7.124414 5.372366 5.605046 8.772388 24 Te 9.988184 5.617404 8.695919 8.359135 9.821056 25 Cd 5.534626 9.772410 8.294730 7.401284 4.153070 26 Cd 8.559825 6.515102 9.520324 8.347454 7.379344 27 Cd 9.812830 3.213834 8.769500 7.454618 8.778625 28 Cd 8.364969 5.332702 5.412162 4.033937 7.568182 29 Cd 2.861480 11.963348 6.895757 7.194996 3.495404 30 Cd 6.901921 8.648564 2.845281 3.557822 7.189561 31 Te 4.518685 11.695382 7.995136 7.244457 2.907858 32 Te 8.137078 7.632569 4.479813 2.915966 7.333374 33 Cd 9.752639 6.466201 9.757446 9.260876 9.408084 34 Te 10.895672 4.743723 10.883246 9.555215 9.719958 21 22 23 24 25 21 Te 0.000000 22 Te 4.470910 0.000000 23 Te 8.631723 9.941832 0.000000 24 Te 5.374786 8.639594 4.732324 0.000000 25 Cd 5.364504 2.940237 9.899913 8.845741 0.000000 26 Cd 2.931507 5.343880 8.471131 5.596882 4.485318 27 Cd 5.512561 8.425410 5.681477 2.956179 7.651724 28 Cd 8.699599 9.755614 2.938988 5.490183 8.846410 29 Cd 6.901185 2.863029 9.877571 9.921820 3.462289 30 Cd 9.723689 9.736569 2.876490 7.095445 9.469096 31 Te 8.066893 4.551188 11.057243 11.063429 2.879512 32 Te 10.875218 10.930844 4.611450 8.224518 9.826286 33 Cd 2.855217 6.927295 7.085414 2.876260 7.263123 34 Te 4.499170 8.077994 8.348779 4.584552 7.332837 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.130146 0.000000 28 Cd 7.557778 4.759584 0.000000 29 Cd 7.146296 9.548027 9.499693 0.000000 30 Cd 9.350836 7.390719 3.377811 8.846762 0.000000 31 Te 7.250484 9.881002 9.876729 2.958653 9.867213 32 Te 9.665401 7.458869 2.839612 9.917237 3.028179 33 Cd 3.512530 3.437387 7.286218 8.865277 8.879617 34 Te 2.903290 2.856007 7.497332 9.861525 9.946243 31 32 33 34 31 Te 0.000000 32 Te 10.048768 0.000000 33 Cd 9.886064 9.886229 0.000000 34 Te 9.995955 10.051612 3.000338 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.363837 -0.340681 3.023014 2 16 0 -1.783234 0.386520 4.573611 3 52 0 0.127795 0.212109 -3.354003 4 6 0 -3.010415 -1.068893 4.534888 5 48 0 2.205403 1.828168 -2.175320 6 6 0 -4.443369 -0.578118 4.578393 7 48 0 0.668243 -2.460431 -2.449835 8 8 0 -4.980831 -0.261104 3.310817 9 48 0 -2.470555 1.038602 -2.306642 10 8 0 -5.143395 -0.461543 5.589652 11 52 0 2.341439 1.808761 3.043061 12 52 0 0.621547 -3.219733 2.728966 13 1 0 -2.844365 -1.694412 3.656959 14 52 0 -2.058139 0.737022 1.388106 15 1 0 -2.825439 -1.649602 5.441808 16 52 0 4.949135 1.183395 -1.538526 17 1 0 -5.899474 0.072756 3.444215 18 52 0 2.078100 4.597077 -1.378342 19 48 0 1.276965 3.920527 1.389778 20 48 0 4.293223 0.652776 1.278062 21 52 0 -1.250739 -4.570461 -1.980276 22 52 0 3.151073 -3.804781 -1.816516 23 52 0 -3.206895 3.836682 -1.972440 24 52 0 -4.866898 -0.594471 -2.037010 25 48 0 2.968353 -3.277818 1.070337 26 48 0 -1.462389 -3.947924 0.876538 27 48 0 -4.323335 -0.969322 0.844487 28 48 0 -2.706270 3.506738 0.904739 29 48 0 4.965839 -1.663625 -1.251705 30 48 0 -0.718624 5.114980 -1.302619 31 52 0 5.473180 -1.979330 1.645978 32 52 0 -1.035689 5.676535 1.656096 33 48 0 -3.750473 -3.222113 -1.687782 34 52 0 -4.344542 -3.803649 1.195086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0116216 0.0113275 0.0082880 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3324.6832871420 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12273 LenP2D= 30607. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.138278501 A.U. after 13 cycles Convg = 0.7946D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12273 LenP2D= 30607. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000783491 -0.000631688 -0.000056065 2 16 0.001107343 -0.001516141 0.000235226 3 52 0.000044508 0.000077966 0.000364989 4 6 -0.004570323 -0.001383226 -0.003570267 5 48 -0.000051108 -0.000062734 0.000816284 6 6 0.003418501 0.008476509 -0.007396740 7 48 -0.000177129 0.000753839 0.000299428 8 8 -0.003878966 -0.003354181 0.002733137 9 48 0.000695615 0.000737412 -0.000002040 10 8 0.000863396 -0.001163960 0.004615643 11 52 0.000315211 0.000853916 -0.000154595 12 52 0.000247159 0.000299195 -0.000947473 13 1 0.000594266 0.000076597 0.000849800 14 52 0.002709305 -0.000974193 0.005458404 15 1 -0.000730905 -0.000513478 0.000037925 16 52 0.000197012 -0.001056163 0.000109972 17 1 -0.000429145 -0.000726483 0.000160954 18 52 0.000287300 0.000463327 0.000417784 19 48 -0.000445908 -0.000962566 -0.000039352 20 48 -0.000306100 0.001044626 -0.000008699 21 52 -0.000342609 0.000215331 0.000923230 22 52 -0.000516478 -0.000156950 0.000534050 23 52 -0.000956315 -0.000766989 -0.000246847 24 52 -0.000173814 -0.000967008 0.000031957 25 48 -0.000561171 -0.000294213 0.000075849 26 48 -0.000077796 -0.000013080 -0.000077701 27 48 0.000309349 0.000061675 -0.002683923 28 48 0.000296223 -0.000669161 0.000969389 29 48 0.000207286 0.000195200 0.000833664 30 48 0.000338688 -0.000402841 -0.000762943 31 52 0.001051232 0.000699576 -0.001321971 32 52 0.000677553 0.000461647 -0.000969828 33 48 -0.000097230 -0.000413464 -0.000005171 34 52 -0.000828440 0.001611704 -0.001224070 ------------------------------------------------------------------- Cartesian Forces: Max 0.008476509 RMS 0.001741989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006051109 RMS 0.000951825 Search for a local minimum. Step number 64 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 63 64 DE= -2.17D-03 DEPred=-1.47D-03 R= 1.48D+00 SS= 1.41D+00 RLast= 3.83D-01 DXNew= 1.2613D+00 1.1485D+00 Trust test= 1.48D+00 RLast= 3.83D-01 DXMaxT set to 1.15D+00 ITU= 1 0 0 -1 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 ITU= 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00173 0.00229 0.00426 0.00639 Eigenvalues --- 0.00883 0.01008 0.01088 0.01186 0.01381 Eigenvalues --- 0.01439 0.01523 0.01645 0.01759 0.01874 Eigenvalues --- 0.02027 0.02201 0.02578 0.02631 0.02771 Eigenvalues --- 0.03186 0.03957 0.04075 0.04194 0.04584 Eigenvalues --- 0.04828 0.05044 0.05587 0.05812 0.05925 Eigenvalues --- 0.05972 0.06121 0.06281 0.06373 0.06494 Eigenvalues --- 0.06549 0.06653 0.06779 0.06809 0.06850 Eigenvalues --- 0.07022 0.07066 0.07168 0.07219 0.07295 Eigenvalues --- 0.07429 0.07573 0.07583 0.07644 0.07676 Eigenvalues --- 0.07731 0.07806 0.07873 0.07945 0.08141 Eigenvalues --- 0.08226 0.08364 0.08461 0.08708 0.08737 Eigenvalues --- 0.08852 0.08955 0.09114 0.09584 0.09904 Eigenvalues --- 0.10253 0.10605 0.10805 0.10936 0.11427 Eigenvalues --- 0.11670 0.12229 0.12907 0.13286 0.13577 Eigenvalues --- 0.13934 0.14465 0.14777 0.15443 0.16069 Eigenvalues --- 0.16409 0.17141 0.17361 0.19643 0.20701 Eigenvalues --- 0.21710 0.22828 0.25867 0.27144 0.32843 Eigenvalues --- 0.37406 0.38199 0.41860 0.55228 0.58160 Eigenvalues --- 0.85738 RFO step: Lambda=-5.64830578D-03 EMin= 1.74406783D-04 Quartic linear search produced a step of 1.04633. Iteration 1 RMS(Cart)= 0.11663615 RMS(Int)= 0.00607950 Iteration 2 RMS(Cart)= 0.01181659 RMS(Int)= 0.00244283 Iteration 3 RMS(Cart)= 0.00006506 RMS(Int)= 0.00244248 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00244248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.19007 0.00292 0.00760 0.05866 0.06626 5.25633 R2 12.10423 0.00011 -0.02240 -0.01786 -0.04292 12.06131 R3 5.51962 0.00035 -0.00501 -0.02258 -0.02805 5.49157 R4 5.49056 0.00035 -0.00752 0.00328 -0.00436 5.48620 R5 5.88562 -0.00011 0.00924 -0.01391 0.00167 5.88729 R6 3.59828 0.00531 0.00635 0.01912 0.02547 3.62375 R7 5.44995 -0.00014 -0.00391 -0.01023 -0.01407 5.43588 R8 5.42851 0.00075 -0.00386 0.00508 0.00082 5.42933 R9 5.51964 0.00037 0.00334 0.01047 0.01317 5.53281 R10 2.86349 -0.00261 0.00096 -0.00520 -0.00424 2.85925 R11 2.06111 0.00046 0.00023 -0.00002 0.00020 2.06131 R12 2.06486 -0.00039 -0.00010 0.00038 0.00028 2.06514 R13 5.46040 -0.00006 0.00281 0.00922 0.01206 5.47245 R14 5.45023 0.00018 0.00351 0.01196 0.01548 5.46571 R15 2.66988 0.00605 0.00714 0.03092 0.03806 2.70794 R16 2.33461 -0.00425 -0.00011 -0.00692 -0.00704 2.32758 R17 5.46232 0.00043 0.00186 -0.00113 0.00124 5.46356 R18 5.46808 0.00006 0.00335 0.00718 0.01069 5.47877 R19 1.86419 0.00070 0.00154 0.00240 0.00394 1.86813 R20 5.50398 0.00098 0.00653 0.02608 0.03003 5.53401 R21 5.50364 0.00057 0.00959 0.02669 0.03424 5.53788 R22 5.45277 0.00051 0.00243 0.01166 0.01093 5.46370 R23 5.43144 0.00040 0.00303 0.00706 0.01095 5.44239 R24 5.43174 0.00048 0.00019 0.00009 0.00007 5.43181 R25 5.44574 -0.00007 -0.00482 -0.00331 -0.01060 5.43514 R26 5.45677 0.00063 0.00685 0.02013 0.03034 5.48711 R27 5.45246 -0.00003 0.00578 0.01764 0.02874 5.48119 R28 5.55623 0.00104 -0.00521 -0.00082 -0.00498 5.55125 R29 5.40741 0.00041 0.00242 0.00845 0.01123 5.41865 R30 5.59373 0.00016 0.00242 0.01080 0.01272 5.60644 R31 5.37680 0.00074 -0.00023 0.00859 0.00738 5.38418 R32 5.51038 -0.00035 -0.00620 -0.02372 -0.03197 5.47841 R33 5.49506 -0.00002 0.00007 -0.01361 -0.01370 5.48135 R34 5.53974 0.00079 0.00436 0.02756 0.03113 5.57088 R35 5.39558 0.00058 0.00172 0.01368 0.01532 5.41089 R36 5.55624 0.00124 -0.00487 -0.00514 -0.00978 5.54646 R37 5.41034 0.00048 0.00253 0.01079 0.01378 5.42412 R38 5.55388 -0.00091 -0.01188 -0.04433 -0.05543 5.49845 R39 5.43578 0.00074 0.00314 0.02592 0.02780 5.46358 R40 5.58637 0.00105 -0.00445 0.00087 -0.00074 5.58563 R41 5.43534 0.00018 0.00744 0.02176 0.02858 5.46393 R42 5.44149 0.00068 -0.00278 0.00482 0.00179 5.44328 R43 5.48642 -0.00004 -0.00936 -0.02636 -0.03631 5.45012 R44 5.39707 0.00149 0.00916 0.03391 0.04394 5.44101 R45 5.36609 0.00003 -0.00114 0.00717 0.00756 5.37365 A1 2.10648 0.00029 -0.04521 -0.04972 -0.09624 2.01024 A2 1.90771 0.00164 0.00942 0.05930 0.07123 1.97894 A3 1.97018 -0.00138 -0.00572 -0.04269 -0.05175 1.91842 A4 1.15581 0.00069 -0.00058 -0.00825 -0.00642 1.14939 A5 1.53907 -0.00018 0.00431 0.00784 0.01255 1.55162 A6 1.55882 0.00027 0.00790 0.00397 0.01170 1.57052 A7 0.95068 -0.00039 -0.04469 -0.04119 -0.08598 0.86469 A8 2.30479 -0.00048 0.01089 -0.00193 0.00673 2.31152 A9 1.84988 -0.00081 -0.01952 -0.01610 -0.03309 1.81679 A10 1.93770 0.00103 -0.00496 0.00315 -0.00321 1.93449 A11 1.86499 0.00185 0.02239 0.01715 0.03953 1.90452 A12 1.17550 0.00020 -0.00123 -0.00476 -0.00576 1.16974 A13 1.15864 0.00004 -0.00668 -0.00524 -0.01161 1.14703 A14 1.26632 -0.00040 -0.00268 -0.01574 -0.02128 1.24504 A15 1.83087 0.00021 -0.00445 -0.00772 -0.01186 1.81901 A16 1.91319 -0.00041 -0.00377 -0.01711 -0.02238 1.89081 A17 1.89415 0.00002 -0.00292 -0.00273 -0.00762 1.88654 A18 1.94048 0.00355 -0.00159 0.01228 0.01048 1.95096 A19 1.93543 -0.00109 0.00243 0.00637 0.00848 1.94392 A20 1.85483 -0.00111 -0.00277 -0.01983 -0.02261 1.83223 A21 1.93139 -0.00017 0.00721 0.00931 0.01631 1.94770 A22 1.88429 -0.00165 -0.00497 -0.00779 -0.01273 1.87156 A23 1.91508 0.00040 -0.00095 -0.00208 -0.00294 1.91214 A24 2.27717 -0.00013 0.00264 0.01015 0.01284 2.29001 A25 2.23840 0.00034 0.00206 0.00961 0.01118 2.24958 A26 1.76730 -0.00020 -0.00470 -0.01961 -0.02387 1.74343 A27 1.98959 0.00195 0.01229 0.01713 0.02942 2.01901 A28 2.20173 0.00120 -0.00418 0.00579 0.00161 2.20334 A29 2.09170 -0.00315 -0.00818 -0.02291 -0.03109 2.06061 A30 2.22101 -0.00014 -0.00278 -0.00858 -0.01210 2.20892 A31 2.29502 -0.00007 0.00328 0.00216 0.00489 2.29991 A32 1.76700 0.00021 -0.00062 0.00621 0.00666 1.77366 A33 1.88480 0.00092 -0.00619 -0.00047 -0.00665 1.87814 A34 2.13872 0.00018 -0.00402 0.00068 -0.00295 2.13576 A35 2.22243 0.00016 0.00063 0.00200 0.00520 2.22763 A36 1.89658 -0.00036 -0.00182 -0.01111 -0.01776 1.87881 A37 1.85966 0.00017 0.00212 -0.00103 -0.00011 1.85955 A38 1.73107 0.00025 -0.00659 -0.00280 -0.00863 1.72244 A39 1.76503 0.00042 0.00189 0.02019 0.02155 1.78658 A40 1.72222 0.00011 -0.00793 -0.00039 -0.00696 1.71526 A41 1.82482 -0.00030 -0.00898 -0.00443 -0.01482 1.81000 A42 1.78686 -0.00007 0.00514 0.00979 0.01548 1.80234 A43 2.09945 -0.00203 -0.00974 -0.03740 -0.06253 2.03692 A44 2.20779 0.00059 0.00468 0.00990 -0.00426 2.20353 A45 1.93852 0.00094 -0.02451 -0.01125 -0.05363 1.88490 A46 1.61036 0.00037 0.00019 0.01656 0.01660 1.62697 A47 1.82311 0.00012 -0.00068 -0.00227 -0.00326 1.81985 A48 1.29296 -0.00023 0.00078 -0.00812 -0.00717 1.28579 A49 1.62175 0.00010 0.00261 0.01276 0.01476 1.63651 A50 1.79824 0.00021 -0.00199 0.00226 0.00050 1.79874 A51 1.31883 -0.00007 0.00072 -0.00472 -0.00589 1.31293 A52 2.21835 -0.00015 -0.00680 -0.02040 -0.02589 2.19246 A53 2.31990 -0.00009 0.00329 0.00372 0.00277 2.32266 A54 1.73394 0.00028 0.00362 0.01557 0.02200 1.75594 A55 2.30120 -0.00078 0.00073 -0.02416 -0.02339 2.27780 A56 2.16749 -0.00040 -0.00306 0.01001 0.00708 2.17457 A57 1.76607 0.00123 0.00162 0.01340 0.01479 1.78086 A58 1.62204 0.00008 -0.00156 0.00069 -0.00120 1.62084 A59 1.82673 -0.00004 -0.00002 0.00209 0.00275 1.82947 A60 1.30433 -0.00020 -0.00118 -0.00858 -0.01210 1.29223 A61 1.64918 0.00001 0.00033 -0.00128 -0.00110 1.64809 A62 1.81276 -0.00010 -0.00220 -0.00041 -0.00263 1.81013 A63 1.27830 0.00023 0.00003 -0.00344 -0.00392 1.27439 A64 1.53220 0.00006 -0.01583 -0.02119 -0.03974 1.49246 A65 1.80796 -0.00004 -0.00376 -0.00834 -0.01290 1.79506 A66 1.23934 -0.00064 -0.00164 -0.01218 -0.01164 1.22770 A67 1.58085 0.00023 -0.01642 -0.01115 -0.02906 1.55179 A68 1.77637 -0.00012 -0.00817 -0.01329 -0.02235 1.75402 A69 1.26027 0.00005 0.00101 -0.00241 0.00059 1.26086 A70 2.24072 0.00004 -0.00325 -0.00196 -0.00549 2.23523 A71 2.19661 -0.00059 -0.00086 -0.00233 -0.00362 2.19299 A72 1.79573 0.00061 0.00362 0.00524 0.00955 1.80528 A73 2.24963 0.00021 -0.00382 -0.00876 -0.01202 2.23761 A74 2.25854 -0.00122 -0.00046 0.00188 -0.00254 2.25600 A75 1.76109 0.00102 0.00481 0.00594 0.01407 1.77516 A76 1.82638 -0.00122 -0.02697 -0.04224 -0.06696 1.75943 A77 2.17627 0.00086 -0.01233 0.01451 0.00006 2.17633 A78 1.81742 0.00067 -0.00093 -0.00154 -0.00614 1.81128 A79 1.88602 -0.00062 -0.02736 -0.02260 -0.04733 1.83869 A80 2.16159 -0.00031 -0.00457 -0.01968 -0.02082 2.14077 A81 1.84779 0.00129 0.00471 0.02792 0.02884 1.87663 A82 2.37548 0.00008 -0.00111 -0.00363 -0.00453 2.37095 A83 2.43903 -0.00050 0.00146 -0.00984 -0.00877 2.43026 A84 1.60070 -0.00031 0.00289 -0.00721 -0.00471 1.59599 A85 1.55307 -0.00045 -0.00461 -0.00450 -0.01016 1.54290 A86 2.43228 0.00020 0.00270 0.00453 0.00653 2.43881 A87 1.59928 -0.00032 0.00334 -0.00871 -0.00701 1.59226 D1 1.41704 0.00150 -0.01563 0.04583 0.03543 1.45247 D2 -3.12572 0.00249 -0.02444 0.07217 0.04699 -3.07873 D3 -0.39140 0.00196 0.00518 0.09984 0.10223 -0.28917 D4 1.42128 0.00384 0.00132 0.11568 0.11531 1.53659 D5 2.07100 0.00151 0.01185 0.06364 0.07482 2.14582 D6 -2.13327 0.00160 0.01173 0.06081 0.07196 -2.06131 D7 -0.03784 0.00187 0.01398 0.07143 0.08476 0.04692 D8 0.12574 -0.00037 0.00710 -0.00133 0.00520 0.13094 D9 2.20465 -0.00028 0.00699 -0.00416 0.00234 2.20698 D10 -1.98310 -0.00001 0.00924 0.00646 0.01514 -1.96796 D11 -2.18008 0.00012 -0.00312 0.00117 -0.00068 -2.18076 D12 -0.10117 0.00021 -0.00323 -0.00166 -0.00354 -0.10472 D13 1.99426 0.00048 -0.00098 0.00896 0.00926 2.00352 D14 2.06623 -0.00113 -0.00682 -0.01503 -0.02134 2.04489 D15 -2.13804 -0.00104 -0.00694 -0.01786 -0.02421 -2.16225 D16 -0.04261 -0.00077 -0.00468 -0.00724 -0.01140 -0.05401 D17 -1.28752 -0.00019 0.04202 0.04989 0.09290 -1.19462 D18 -3.11308 -0.00076 0.04176 0.02949 0.07287 -3.04021 D19 0.84186 0.00035 -0.00310 0.01028 0.00702 0.84889 D20 -0.98369 -0.00023 -0.00336 -0.01012 -0.01301 -0.99670 D21 2.36788 0.00058 0.01050 0.02288 0.03390 2.40177 D22 0.54232 0.00001 0.01025 0.00247 0.01387 0.55619 D23 -0.06791 0.00062 0.03812 0.04721 0.08555 0.01763 D24 -1.89347 0.00005 0.03787 0.02680 0.06552 -1.82795 D25 -3.13937 -0.00011 -0.04603 -0.06196 -0.10716 3.03665 D26 1.30618 -0.00001 -0.04686 -0.07118 -0.11806 1.18813 D27 0.99183 -0.00020 0.00221 0.00282 0.00457 0.99640 D28 -0.84580 -0.00010 0.00138 -0.00640 -0.00633 -0.85213 D29 -0.52541 -0.00023 -0.00990 -0.01146 -0.02276 -0.54817 D30 -2.36304 -0.00013 -0.01073 -0.02068 -0.03366 -2.39669 D31 1.88466 -0.00084 -0.04223 -0.04231 -0.08504 1.79962 D32 0.04703 -0.00073 -0.04306 -0.05154 -0.09593 -0.04891 D33 -1.38348 0.00318 0.09775 0.14905 0.24622 -1.13726 D34 1.44076 0.00122 -0.07063 -0.01375 -0.08357 1.35719 D35 1.75363 0.00070 0.08055 0.07498 0.15061 1.90424 D36 -1.70531 -0.00126 -0.08782 -0.08782 -0.17918 -1.88449 D37 3.07672 0.00093 0.07999 0.07872 0.15584 -3.05062 D38 -0.38222 -0.00104 -0.08839 -0.08408 -0.17394 -0.55617 D39 0.47726 0.00146 0.09285 0.09770 0.18716 0.66442 D40 -2.98169 -0.00051 -0.07553 -0.06511 -0.14263 -3.12431 D41 -2.54151 -0.00063 -0.07251 0.07445 0.00188 -2.53963 D42 -0.38483 0.00091 -0.06262 0.09981 0.03726 -0.34758 D43 1.69552 0.00012 -0.06409 0.08890 0.02480 1.72031 D44 1.53702 -0.00010 -0.00247 -0.00487 -0.00693 1.53009 D45 -1.63677 0.00016 -0.00263 0.00272 0.00125 -1.63551 D46 0.56085 -0.00013 0.00351 -0.00078 0.00280 0.56365 D47 -2.61294 0.00013 0.00335 0.00681 0.01098 -2.60196 D48 2.59161 -0.00020 -0.00408 -0.01614 -0.02211 2.56950 D49 -0.58218 0.00006 -0.00424 -0.00855 -0.01393 -0.59610 D50 1.62874 -0.00031 0.00608 0.00735 0.01178 1.64052 D51 -1.53551 -0.00014 -0.00489 -0.00762 -0.01335 -1.54886 D52 2.61569 -0.00018 0.00359 0.00362 0.00589 2.62157 D53 -0.54857 -0.00001 -0.00738 -0.01135 -0.01923 -0.56780 D54 0.57186 0.00018 0.01165 0.02861 0.04085 0.61271 D55 -2.59239 0.00035 0.00068 0.01365 0.01573 -2.57666 D56 1.74481 0.00061 0.01742 0.03241 0.05012 1.79493 D57 -1.66530 0.00041 -0.01140 -0.01290 -0.02358 -1.68888 D58 0.74508 0.00037 0.01833 0.03775 0.05670 0.80177 D59 -2.66503 0.00017 -0.01049 -0.00755 -0.01700 -2.68204 D60 2.73544 0.00041 0.00945 0.01814 0.02750 2.76294 D61 -0.67467 0.00021 -0.01937 -0.02716 -0.04620 -0.72087 D62 1.50616 0.00150 0.00718 0.10311 0.11040 1.61656 D63 -1.65492 0.00134 0.00289 0.10334 0.10632 -1.54860 D64 -0.65282 0.00050 0.00004 0.07950 0.07942 -0.57341 D65 2.46928 0.00034 -0.00425 0.07973 0.07534 2.54461 D66 -2.74889 0.00115 0.00000 0.08137 0.08141 -2.66748 D67 0.37321 0.00098 -0.00430 0.08160 0.07733 0.45054 D68 -1.70805 0.00049 -0.00176 0.01161 0.01020 -1.69785 D69 -0.41403 0.00034 -0.00089 0.00755 0.00707 -0.40697 D70 1.45932 0.00028 -0.00170 0.00524 0.00340 1.46271 D71 2.75333 0.00013 -0.00083 0.00118 0.00026 2.75360 D72 1.60602 -0.00017 -0.00471 -0.00609 -0.01117 1.59485 D73 0.28216 -0.00012 -0.00605 -0.00411 -0.00843 0.27373 D74 -1.56054 0.00003 -0.00475 0.00011 -0.00454 -1.56508 D75 -2.88440 0.00008 -0.00610 0.00209 -0.00180 -2.88620 D76 -3.11135 -0.00003 0.01670 0.00600 0.02273 -3.08863 D77 0.04838 0.00007 0.02068 0.00547 0.02613 0.07451 D78 -1.65212 -0.00011 -0.00551 -0.01210 -0.01747 -1.66959 D79 -0.34344 -0.00029 -0.00713 -0.02084 -0.03035 -0.37379 D80 1.50678 -0.00023 0.00284 -0.00069 0.00160 1.50837 D81 2.81545 -0.00042 0.00121 -0.00942 -0.01128 2.80417 D82 1.67642 0.00006 0.00677 0.01040 0.01714 1.69356 D83 0.38788 -0.00018 0.00669 0.01425 0.02145 0.40933 D84 -1.48356 0.00019 -0.00215 -0.00188 -0.00365 -1.48721 D85 -2.77210 -0.00005 -0.00223 0.00196 0.00066 -2.77144 D86 -1.79647 0.00002 -0.01266 -0.02724 -0.04198 -1.83845 D87 -0.57725 -0.00062 -0.01818 -0.04455 -0.06298 -0.64023 D88 1.56966 0.00013 0.01107 0.00915 0.01611 1.58577 D89 2.78888 -0.00051 0.00555 -0.00816 -0.00489 2.78399 D90 1.75289 -0.00032 0.01423 0.00779 0.02312 1.77600 D91 0.49734 -0.00043 0.01637 0.01189 0.02703 0.52437 D92 -1.62703 -0.00044 -0.01167 -0.03120 -0.04056 -1.66758 D93 -2.88257 -0.00055 -0.00953 -0.02709 -0.03665 -2.91922 D94 -1.79930 -0.00002 0.00467 0.00663 0.01032 -1.78898 D95 1.14932 0.00032 0.00585 -0.00168 0.00272 1.15204 D96 0.00166 0.00043 -0.00120 0.01043 0.00859 0.01024 D97 2.95027 0.00078 -0.00001 0.00211 0.00098 2.95126 D98 1.80520 0.00007 -0.00207 -0.00120 -0.00438 1.80082 D99 -0.94219 -0.00039 0.00052 -0.00168 -0.00203 -0.94422 D100 -0.09755 -0.00027 -0.00300 -0.00420 -0.00704 -0.10459 D101 -2.84494 -0.00073 -0.00042 -0.00468 -0.00469 -2.84963 D102 -1.81693 0.00050 0.00250 0.00722 0.01046 -1.80648 D103 0.93112 0.00084 0.00138 0.01189 0.01405 0.94518 D104 0.05202 0.00020 -0.00792 0.00469 -0.00360 0.04842 D105 2.80008 0.00054 -0.00905 0.00936 0.00000 2.80007 D106 1.78165 -0.00029 0.00063 -0.00754 -0.00554 1.77612 D107 -1.14645 -0.00049 -0.00388 -0.00106 -0.00338 -1.14982 D108 -0.00742 -0.00030 0.01003 -0.00895 0.00142 -0.00599 D109 -2.93551 -0.00050 0.00552 -0.00247 0.00358 -2.93193 D110 -2.32334 -0.00136 -0.06662 -0.08395 -0.14514 -2.46848 D111 -0.24303 -0.00098 -0.10308 -0.11581 -0.21341 -0.45643 D112 1.09043 0.00029 0.07550 0.05114 0.11927 1.20970 D113 -3.11245 0.00067 0.03905 0.01928 0.05100 -3.06144 D114 2.28531 0.00148 0.07543 0.07571 0.15492 2.44024 D115 0.11401 0.00049 0.10155 0.07473 0.17691 0.29092 D116 -1.14921 -0.00079 -0.07911 -0.07907 -0.15415 -1.30336 D117 2.96268 -0.00179 -0.05300 -0.08005 -0.13216 2.83052 D118 -0.57256 -0.00004 0.00173 -0.01011 -0.00817 -0.58074 D119 2.23923 0.00017 -0.00122 -0.00830 -0.00949 2.22974 D120 -2.39451 -0.00006 0.00251 -0.00330 -0.00020 -2.39470 D121 0.41728 0.00014 -0.00043 -0.00149 -0.00151 0.41577 D122 0.19718 -0.00051 -0.00222 -0.01008 -0.01256 0.18463 D123 1.73692 -0.00021 -0.00161 0.00621 0.00434 1.74127 D124 0.73423 -0.00024 0.00532 0.00117 0.00704 0.74127 D125 -2.26455 -0.00047 0.00410 0.00716 0.01283 -2.25172 D126 2.52686 -0.00005 0.00261 0.00031 0.00380 2.53065 D127 -0.47192 -0.00028 0.00138 0.00630 0.00958 -0.46234 D128 -0.12147 0.00006 0.00591 -0.00087 0.00418 -0.11729 D129 -1.68666 0.00002 0.00247 -0.01269 -0.00996 -1.69662 D130 -1.32450 -0.00082 -0.00665 -0.01959 -0.02489 -1.34939 D131 1.66145 -0.00057 -0.00660 -0.02909 -0.03477 1.62667 D132 1.19509 0.00074 0.00044 -0.00063 -0.00032 1.19477 D133 -1.65056 0.00068 0.00223 0.00643 0.00870 -1.64186 D134 -0.70442 0.00038 -0.00795 0.01033 0.00279 -0.70163 D135 2.26967 0.00034 -0.00466 0.00534 0.00027 2.26993 D136 -2.52661 0.00044 -0.00837 0.00820 -0.00064 -2.52724 D137 0.44748 0.00040 -0.00508 0.00321 -0.00316 0.44432 D138 0.17011 0.00005 0.00806 0.00802 0.01732 0.18742 D139 1.72436 0.00009 0.00608 0.00590 0.01200 1.73636 D140 0.62818 -0.00017 0.00435 -0.00420 -0.00016 0.62802 D141 -2.18893 -0.00025 0.00574 -0.00701 -0.00146 -2.19039 D142 2.42834 -0.00027 0.00195 -0.00429 -0.00262 2.42571 D143 -0.38877 -0.00035 0.00335 -0.00711 -0.00392 -0.39270 D144 -0.18336 0.00045 0.00004 -0.00022 -0.00022 -0.18358 D145 -1.76407 0.00036 -0.00098 0.00187 0.00111 -1.76296 D146 -0.06831 -0.00022 0.03277 0.02823 0.05978 -0.00853 D147 2.28043 -0.00012 0.01015 0.00746 0.02072 2.30116 D148 -1.90415 -0.00025 0.03081 0.02771 0.05670 -1.84745 D149 0.44460 -0.00014 0.00819 0.00694 0.01764 0.46224 D150 0.26762 0.00024 0.00571 0.02256 0.02783 0.29545 D151 1.71292 0.00014 -0.01069 -0.00101 -0.01417 1.69875 D152 0.10718 0.00061 -0.03328 -0.00882 -0.04239 0.06480 D153 -2.20106 -0.00008 -0.00165 -0.00071 -0.00396 -2.20501 D154 1.89075 0.00041 -0.03659 -0.01903 -0.05641 1.83433 D155 -0.41749 -0.00029 -0.00495 -0.01092 -0.01798 -0.43548 D156 -0.23588 0.00031 -0.01122 -0.00213 -0.01219 -0.24807 D157 -1.75051 0.00002 0.00349 0.00596 0.01138 -1.73914 D158 -1.19927 -0.00104 -0.00284 -0.00203 -0.00437 -1.20364 D159 1.62887 -0.00081 -0.00482 0.00072 -0.00367 1.62519 D160 1.31515 0.00082 0.01020 -0.00666 0.00216 1.31732 D161 -1.65770 0.00067 0.00736 -0.00017 0.00601 -1.65170 D162 -0.43623 -0.00028 0.05137 0.06412 0.11457 -0.32165 D163 1.64818 -0.00077 0.00362 0.01369 0.01749 1.66567 D164 0.49409 0.00034 -0.04695 -0.02296 -0.06745 0.42664 D165 -1.69395 0.00018 -0.00766 -0.00234 -0.01125 -1.70520 Item Value Threshold Converged? Maximum Force 0.006051 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.758158 0.001800 NO RMS Displacement 0.124570 0.001200 NO Predicted change in Energy=-4.736897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.905047 1.289414 0.402875 2 16 0 0.901417 -0.318411 -1.632940 3 52 0 0.276253 -0.481559 6.314548 4 6 0 -0.889922 0.230519 -2.041593 5 48 0 3.123331 -0.341511 5.928496 6 6 0 -1.761752 -0.943161 -2.431092 7 48 0 -0.667435 2.125077 5.559907 8 8 0 -2.497430 -1.551830 -1.362573 9 48 0 -0.815595 -2.427672 4.419094 10 8 0 -1.908623 -1.395778 -3.567161 11 52 0 4.679186 0.723733 1.057910 12 52 0 0.276613 3.677917 0.670589 13 1 0 -1.327779 0.801172 -1.221546 14 52 0 0.360819 -1.223030 1.407285 15 1 0 -0.795318 0.870018 -2.922707 16 52 0 4.980369 1.862883 6.208280 17 1 0 -2.982214 -2.327661 -1.737206 18 52 0 4.960581 -2.447346 5.183160 19 48 0 4.719146 -1.897270 2.277814 20 48 0 4.953111 2.467345 3.333677 21 52 0 -3.252775 2.761064 4.432731 22 52 0 0.538371 4.752866 5.775172 23 52 0 0.406707 -5.053986 3.989678 24 52 0 -3.525550 -2.516443 3.307237 25 48 0 1.531129 4.773619 3.013184 26 48 0 -2.231318 2.684514 1.668430 27 48 0 -2.478096 -1.335863 0.808085 28 48 0 1.370148 -3.941308 1.479733 29 48 0 3.353012 4.202470 5.891793 30 48 0 3.234488 -4.488945 4.198098 31 52 0 4.345976 5.303654 3.317753 32 52 0 4.139206 -4.555828 1.277700 33 48 0 -4.190502 0.297433 3.314787 34 52 0 -4.155600 0.964905 0.380803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.781531 0.000000 3 Te 6.382570 7.973708 0.000000 4 C 3.861157 1.917607 8.467120 0.000000 5 Cd 5.888686 7.881164 2.876544 8.941797 0.000000 6 C 5.144042 2.849531 8.991816 1.513050 9.700965 7 Cd 5.823313 7.756867 2.873079 7.837197 4.537601 8 O 5.529130 3.625822 8.232678 2.494377 9.285339 9 Cd 6.111353 6.635076 2.927838 6.986557 4.705900 10 O 6.124991 3.577464 10.161577 2.451520 10.798126 11 Te 2.906014 4.753765 6.962097 6.392586 5.222838 12 Te 2.903173 4.654810 7.011099 4.538864 7.204526 13 H 3.650792 2.528245 7.810956 1.090798 8.499482 14 Te 3.115422 3.217694 4.963684 3.946127 5.371210 15 H 4.304342 2.440239 9.396909 1.092827 9.755378 16 Te 6.594635 9.103880 5.257034 10.255991 2.895898 17 H 6.445813 4.373848 8.880115 3.318829 9.999273 18 Te 6.793437 8.213915 5.204545 9.674524 2.892327 19 Cd 4.646451 5.688748 6.167557 7.392321 4.277206 20 Cd 4.389512 6.988845 6.281291 8.248512 4.239204 21 Te 6.708847 7.970749 5.148774 7.341908 7.246931 22 Te 6.536427 8.984975 5.268665 9.142946 5.714736 23 Te 7.439684 7.367785 5.131192 8.123021 5.774640 24 Te 7.239561 6.988185 5.257221 6.565236 7.470538 25 Cd 4.369578 6.921833 6.331714 7.214708 6.099074 26 Cd 4.545046 5.452579 6.156163 4.646041 7.481795 27 Cd 5.125253 4.291261 6.215900 3.618910 7.653974 28 Cd 5.367140 4.799357 6.044990 5.908621 5.985288 29 Cd 6.380496 9.114291 5.620080 9.834506 4.549931 30 Cd 7.039927 7.539071 5.411992 8.844085 4.495313 31 Te 5.528903 8.245117 7.681934 9.048420 6.338670 32 Te 6.318516 6.075427 7.542673 7.695385 6.357859 33 Cd 6.827809 7.126493 5.436662 6.291988 7.793066 34 Te 6.069368 5.592448 7.546052 4.131824 9.244807 6 7 8 9 10 6 C 0.000000 7 Cd 8.629465 0.000000 8 O 1.432980 8.049178 0.000000 9 Cd 7.072767 4.695842 6.084681 0.000000 10 O 1.231701 9.861051 2.287193 8.126486 0.000000 11 Te 7.512480 7.128682 7.908271 7.170881 8.323631 12 Te 5.927032 5.216126 6.259338 7.247236 6.962482 13 H 2.166571 6.940957 2.631462 6.519554 3.265865 14 Te 4.395085 5.432440 3.993722 3.450522 5.470404 15 H 2.112652 8.575912 3.346125 8.048429 2.605494 16 Te 11.312331 5.690942 11.175669 7.429889 12.395012 17 H 1.971762 8.856238 0.988574 6.527195 2.317270 18 Te 10.267870 7.261099 9.963458 5.826525 11.174071 19 Cd 8.067599 7.481087 8.090162 5.958168 8.851132 20 Cd 9.484382 6.055062 9.680863 7.643120 10.470371 21 Te 7.940812 2.891191 7.263412 5.732628 9.115062 22 Te 10.250758 2.899238 9.995633 7.431844 11.448702 23 Te 7.926373 7.426867 7.024650 2.928471 8.709136 24 Te 6.206015 5.898055 4.877975 2.930522 7.150363 25 Cd 8.553641 4.281852 8.682618 7.703395 9.653719 26 Cd 5.494232 4.231110 5.215784 5.975355 6.645624 27 Cd 3.340603 6.151131 2.181461 4.122541 4.412557 28 Cd 5.838856 7.589505 5.361574 3.963383 6.534615 29 Cd 11.041229 4.537588 10.952875 7.968997 12.185934 30 Cd 9.026691 7.799027 8.508971 4.549819 9.814199 31 Te 10.458310 6.345462 10.758035 9.360992 11.463177 32 Te 7.850338 9.277693 7.748547 6.240789 8.368681 33 Cd 6.360269 4.559918 5.306973 4.476124 7.445478 34 Te 4.156678 6.351095 3.481787 6.242837 5.119389 11 12 13 14 15 11 Te 0.000000 12 Te 5.316002 0.000000 13 H 6.425383 3.798672 0.000000 14 Te 4.749763 4.956722 3.722836 0.000000 15 H 6.770296 4.684560 1.783873 4.946346 0.000000 16 Te 5.283435 7.489039 9.804197 7.342524 10.849851 17 H 8.707511 7.244612 3.576683 4.720583 4.051306 18 Te 5.210817 8.934299 9.545501 6.075688 10.480475 19 Cd 2.891266 7.307666 7.489486 4.495267 8.069238 20 Cd 2.879988 5.516082 7.935727 6.198306 8.645128 21 Te 8.857548 5.239362 6.286306 6.171256 7.982332 22 Te 7.458741 5.223103 8.249391 7.404140 9.618125 23 Te 7.760888 9.342345 8.027962 4.620290 9.182579 24 Te 9.103621 7.731652 6.028818 4.515152 7.598321 25 Cd 5.489529 2.874392 6.471988 6.317305 7.475644 26 Cd 7.209193 2.876152 3.565854 4.696411 5.141306 27 Cd 7.451915 5.722352 3.163787 2.903655 4.649351 28 Cd 5.735005 7.739710 6.088254 2.900521 6.871650 29 Cd 6.101375 6.082792 9.169418 7.648535 10.296081 30 Cd 6.254595 9.374966 8.841502 5.168443 9.780781 31 Te 5.117967 5.119591 8.548045 7.882193 9.221354 32 Te 5.311653 9.114975 8.051807 5.039894 8.451789 33 Cd 9.162238 6.194721 5.387695 5.163806 7.124708 34 Te 8.863977 5.204701 3.254366 5.122379 4.713138 16 17 18 19 20 16 Te 0.000000 17 H 12.003922 0.000000 18 Te 4.430501 10.535359 0.000000 19 Cd 5.445692 8.695779 2.966802 0.000000 20 Cd 2.937594 10.567655 5.251174 4.496604 0.000000 21 Te 8.470181 8.002278 9.754481 9.481312 8.284368 22 Te 5.317041 10.907072 8.470506 8.598529 5.538450 23 Te 8.583918 7.191303 5.381146 5.611814 8.813089 24 Te 9.997260 5.077131 8.691276 8.331752 9.834964 25 Cd 5.529763 9.662539 8.283252 7.430005 4.139031 26 Cd 8.561177 6.106071 9.508560 8.347037 7.378091 27 Cd 9.747963 2.777824 8.701183 7.367195 8.721573 28 Cd 8.311527 5.647620 5.370149 4.003849 7.572685 29 Cd 2.867424 11.873472 6.877972 7.220388 3.480651 30 Cd 6.887282 8.862639 2.849188 3.550842 7.217399 31 Te 4.538338 11.725696 7.995967 7.285193 2.900606 32 Te 8.137446 8.047919 4.513643 2.899050 7.363045 33 Cd 9.743091 5.820113 9.734832 9.234385 9.397581 34 Te 10.873444 4.087027 10.854070 9.515871 9.692544 21 22 23 24 25 21 Te 0.000000 22 Te 4.488008 0.000000 23 Te 8.640782 9.968935 0.000000 24 Te 5.403075 8.686139 4.729429 0.000000 25 Cd 5.380635 2.935060 9.939803 8.877019 0.000000 26 Cd 2.947982 5.367922 8.498926 5.604523 4.508739 27 Cd 5.524763 8.416867 5.680586 2.955789 7.632962 28 Cd 8.661028 9.733000 2.909655 5.416444 8.850273 29 Cd 6.916859 2.870320 9.898522 9.956823 3.454252 30 Cd 9.731509 9.755371 2.891202 7.098063 9.492130 31 Te 8.090053 4.565099 11.101803 11.095717 2.880462 32 Te 10.868878 10.947376 4.640531 8.186977 9.841369 33 Cd 2.863322 6.947418 7.087136 2.891386 7.270782 34 Te 4.523207 8.092047 8.370524 4.591380 7.333118 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.118801 0.000000 28 Cd 7.543717 4.695576 0.000000 29 Cd 7.164198 9.514149 9.472019 0.000000 30 Cd 9.366577 7.353076 3.341433 8.855696 0.000000 31 Te 7.269178 9.846297 9.884492 2.970567 9.894716 32 Te 9.651880 7.374103 2.843613 9.930546 3.058058 33 Cd 3.499579 3.447252 7.228774 8.876648 8.878070 34 Te 2.884077 2.879257 7.470774 9.860633 9.946337 31 32 33 34 31 Te 0.000000 32 Te 10.070449 0.000000 33 Cd 9.896146 9.853319 0.000000 34 Te 9.986351 10.004335 3.009153 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.390793 -0.380892 2.987386 2 16 0 -1.959838 0.220963 4.347247 3 52 0 0.094307 0.247146 -3.357286 4 6 0 -3.109865 -1.313337 4.323228 5 48 0 2.169212 1.844386 -2.166446 6 6 0 -4.568707 -0.920311 4.241799 7 48 0 0.656349 -2.423543 -2.459450 8 8 0 -5.118496 -0.844104 2.920680 9 48 0 -2.472238 1.069637 -2.213350 10 8 0 -5.314587 -0.688277 5.194117 11 52 0 2.344174 1.769672 3.052926 12 52 0 0.652508 -3.256876 2.689677 13 1 0 -2.834951 -2.003856 3.524826 14 52 0 -1.887491 0.718722 1.169110 15 1 0 -2.958023 -1.795339 5.292190 16 52 0 4.924125 1.223411 -1.525298 17 1 0 -6.053205 -0.532999 3.003211 18 52 0 2.070000 4.605279 -1.310189 19 48 0 1.253720 3.921261 1.458875 20 48 0 4.309058 0.626725 1.284527 21 52 0 -1.270914 -4.532159 -2.014047 22 52 0 3.150762 -3.777485 -1.867569 23 52 0 -3.227703 3.883600 -1.918681 24 52 0 -4.908012 -0.537199 -1.943078 25 48 0 2.993635 -3.288944 1.022277 26 48 0 -1.463912 -3.948924 0.869213 27 48 0 -4.264638 -0.929263 0.915076 28 48 0 -2.689873 3.494373 0.914221 29 48 0 4.966060 -1.633182 -1.279864 30 48 0 -0.724892 5.151573 -1.220660 31 52 0 5.498122 -1.997622 1.619854 32 52 0 -1.050581 5.651118 1.778690 33 48 0 -3.767313 -3.177856 -1.650083 34 52 0 -4.319037 -3.789128 1.244213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0117391 0.0114242 0.0082894 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3347.0420766513 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12287 LenP2D= 30735. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.129383193 A.U. after 15 cycles Convg = 0.6249D-08 -V/T = 2.2242 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12287 LenP2D= 30735. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000674074 -0.000095797 0.000024307 2 16 -0.000790300 -0.001540193 -0.001220213 3 52 0.000272453 -0.000271047 0.000633777 4 6 -0.001957285 -0.001466624 -0.000986665 5 48 0.000580702 -0.000021410 0.000363836 6 6 0.005146226 0.005706466 -0.012331901 7 48 -0.001075565 0.001103479 0.000139786 8 8 0.006479101 -0.015152793 -0.021881827 9 48 -0.000956571 0.000494941 0.000767629 10 8 0.000055638 -0.000208859 0.004949722 11 52 0.000970598 0.000947849 -0.000997932 12 52 0.001494307 0.000561244 -0.001550898 13 1 0.000614306 -0.000867442 0.001164689 14 52 0.000404964 -0.000052069 0.001302204 15 1 -0.001165745 0.000043946 0.000124596 16 52 -0.000377671 -0.000291460 0.000196524 17 1 -0.002005013 0.002503195 -0.001541991 18 52 -0.000356629 -0.000413212 -0.000384011 19 48 -0.000336837 0.000430654 0.000694719 20 48 -0.000298963 0.000220006 -0.000249320 21 52 0.000414053 -0.000486016 0.000216492 22 52 0.000306668 -0.000541276 0.000599356 23 52 -0.000112855 -0.000928652 0.000992098 24 52 0.000448941 0.000157401 0.000247720 25 48 -0.000907298 -0.000248507 -0.000194449 26 48 -0.001854988 0.000363114 0.001353043 27 48 -0.003314392 0.005146355 0.025625532 28 48 0.001175442 -0.000929994 -0.000688804 29 48 -0.000043133 0.000154375 0.000797478 30 48 0.000136817 -0.000373399 -0.000765477 31 52 0.000907918 0.000518010 -0.000608636 32 52 -0.000049616 -0.000054753 -0.000108866 33 48 0.000014375 -0.000796960 -0.000978821 34 52 -0.003145577 0.006389431 0.004296303 ------------------------------------------------------------------- Cartesian Forces: Max 0.025625532 RMS 0.004213889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.143318976 RMS 0.013178681 Search for a local minimum. Step number 65 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 63 65 64 DE= 8.90D-03 DEPred=-4.74D-03 R=-1.88D+00 Trust test=-1.88D+00 RLast= 8.51D-01 DXMaxT set to 5.74D-01 ITU= -1 1 0 0 -1 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 ITU= 0 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.68439. Iteration 1 RMS(Cart)= 0.08641027 RMS(Int)= 0.00259844 Iteration 2 RMS(Cart)= 0.00325036 RMS(Int)= 0.00043729 Iteration 3 RMS(Cart)= 0.00000722 RMS(Int)= 0.00043726 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.25633 0.02725 -0.04535 0.00000 -0.04535 5.21099 R2 12.06131 0.01219 0.02937 0.00000 0.02989 12.09120 R3 5.49157 -0.00132 0.01920 0.00000 0.01929 5.51086 R4 5.48620 0.00470 0.00299 0.00000 0.00303 5.48923 R5 5.88729 0.00666 -0.00115 0.00000 -0.00221 5.88508 R6 3.62375 -0.00287 -0.01743 0.00000 -0.01743 3.60632 R7 5.43588 -0.00069 0.00963 0.00000 0.00961 5.44548 R8 5.42933 -0.00217 -0.00056 0.00000 -0.00051 5.42883 R9 5.53281 -0.00695 -0.00901 0.00000 -0.00890 5.52392 R10 2.85925 0.00790 0.00290 0.00000 0.00290 2.86215 R11 2.06131 0.00018 -0.00014 0.00000 -0.00014 2.06117 R12 2.06514 -0.00017 -0.00019 0.00000 -0.00019 2.06495 R13 5.47245 -0.00300 -0.00825 0.00000 -0.00827 5.46419 R14 5.46571 0.00136 -0.01059 0.00000 -0.01062 5.45508 R15 2.70794 -0.01439 -0.02605 0.00000 -0.02605 2.68189 R16 2.32758 -0.00450 0.00482 0.00000 0.00482 2.33239 R17 5.46356 -0.00383 -0.00085 0.00000 -0.00097 5.46259 R18 5.47877 -0.00232 -0.00732 0.00000 -0.00736 5.47141 R19 1.86813 -0.00040 -0.00270 0.00000 -0.00270 1.86544 R20 5.53401 -0.00064 -0.02055 0.00000 -0.02009 5.51392 R21 5.53788 -0.00189 -0.02343 0.00000 -0.02307 5.51482 R22 5.46370 0.00021 -0.00748 0.00000 -0.00694 5.45676 R23 5.44239 -0.00068 -0.00750 0.00000 -0.00767 5.43472 R24 5.43181 -0.00014 -0.00005 0.00000 0.00000 5.43181 R25 5.43514 0.00449 0.00725 0.00000 0.00772 5.44286 R26 5.48711 0.00503 -0.02076 0.00000 -0.02140 5.46571 R27 5.48119 0.00416 -0.01967 0.00000 -0.02056 5.46063 R28 5.55125 -0.00332 0.00341 0.00000 0.00319 5.55444 R29 5.41865 -0.00054 -0.00769 0.00000 -0.00776 5.41089 R30 5.60644 0.00237 -0.00870 0.00000 -0.00861 5.59783 R31 5.38418 -0.00117 -0.00505 0.00000 -0.00492 5.37927 R32 5.47841 -0.00054 0.02188 0.00000 0.02223 5.50064 R33 5.48135 -0.00013 0.00938 0.00000 0.00940 5.49075 R34 5.57088 0.00190 -0.02131 0.00000 -0.02115 5.54973 R35 5.41089 -0.00127 -0.01048 0.00000 -0.01049 5.40040 R36 5.54646 -0.00181 0.00670 0.00000 0.00665 5.55311 R37 5.42412 -0.00041 -0.00943 0.00000 -0.00952 5.41460 R38 5.49845 0.00127 0.03794 0.00000 0.03785 5.53630 R39 5.46358 -0.00156 -0.01903 0.00000 -0.01883 5.44475 R40 5.58563 -0.00633 0.00050 0.00000 -0.00004 5.58559 R41 5.46393 -0.00066 -0.01956 0.00000 -0.01947 5.44446 R42 5.44328 0.00157 -0.00123 0.00000 -0.00119 5.44209 R43 5.45012 -0.00597 0.02485 0.00000 0.02496 5.47508 R44 5.44101 0.00612 -0.03007 0.00000 -0.03021 5.41080 R45 5.37365 0.00217 -0.00517 0.00000 -0.00543 5.36822 A1 2.01024 0.04094 0.06586 0.00000 0.06618 2.07642 A2 1.97894 -0.02285 -0.04875 0.00000 -0.04926 1.92968 A3 1.91842 0.01462 0.03542 0.00000 0.03609 1.95451 A4 1.14939 0.04225 0.00439 0.00000 0.00380 1.15319 A5 1.55162 -0.00249 -0.00859 0.00000 -0.00870 1.54292 A6 1.57052 -0.00452 -0.00801 0.00000 -0.00799 1.56253 A7 0.86469 -0.00327 0.05885 0.00000 0.05901 0.92370 A8 2.31152 -0.00341 -0.00461 0.00000 -0.00426 2.30726 A9 1.81679 0.00117 0.02264 0.00000 0.02227 1.83907 A10 1.93449 -0.00540 0.00220 0.00000 0.00248 1.93697 A11 1.90452 0.14332 -0.02706 0.00000 -0.02706 1.87747 A12 1.16974 0.00020 0.00394 0.00000 0.00391 1.17365 A13 1.14703 0.00281 0.00795 0.00000 0.00790 1.15493 A14 1.24504 0.00248 0.01457 0.00000 0.01508 1.26011 A15 1.81901 0.00174 0.00812 0.00000 0.00806 1.82707 A16 1.89081 0.00122 0.01532 0.00000 0.01561 1.90641 A17 1.88654 0.00301 0.00521 0.00000 0.00559 1.89212 A18 1.95096 -0.02002 -0.00717 0.00000 -0.00713 1.94383 A19 1.94392 0.00400 -0.00581 0.00000 -0.00574 1.93818 A20 1.83223 0.00652 0.01547 0.00000 0.01547 1.84770 A21 1.94770 0.03504 -0.01117 0.00000 -0.01112 1.93658 A22 1.87156 -0.02803 0.00871 0.00000 0.00871 1.88027 A23 1.91214 -0.00059 0.00201 0.00000 0.00200 1.91414 A24 2.29001 -0.00001 -0.00879 0.00000 -0.00879 2.28121 A25 2.24958 -0.00060 -0.00765 0.00000 -0.00754 2.24204 A26 1.74343 0.00060 0.01634 0.00000 0.01624 1.75967 A27 2.01901 0.03909 -0.02013 0.00000 -0.02013 1.99887 A28 2.20334 -0.01738 -0.00110 0.00000 -0.00110 2.20224 A29 2.06061 -0.02162 0.02128 0.00000 0.02128 2.08189 A30 2.20892 0.00294 0.00828 0.00000 0.00842 2.21733 A31 2.29991 -0.00213 -0.00335 0.00000 -0.00323 2.29668 A32 1.77366 -0.00083 -0.00456 0.00000 -0.00478 1.76889 A33 1.87814 -0.00208 0.00455 0.00000 0.00455 1.88270 A34 2.13576 0.00107 0.00202 0.00000 0.00192 2.13769 A35 2.22763 -0.00637 -0.00356 0.00000 -0.00405 2.22357 A36 1.87881 0.00492 0.01216 0.00000 0.01309 1.89191 A37 1.85955 -0.00045 0.00007 0.00000 0.00029 1.85985 A38 1.72244 0.00315 0.00591 0.00000 0.00581 1.72825 A39 1.78658 -0.00098 -0.01475 0.00000 -0.01465 1.77192 A40 1.71526 0.00350 0.00476 0.00000 0.00454 1.71980 A41 1.81000 0.00409 0.01014 0.00000 0.01039 1.82040 A42 1.80234 -0.00525 -0.01060 0.00000 -0.01072 1.79162 A43 2.03692 0.00386 0.04279 0.00000 0.04557 2.08250 A44 2.20353 -0.00306 0.00291 0.00000 0.00618 2.20971 A45 1.88490 0.00241 0.03670 0.00000 0.03989 1.92479 A46 1.62697 -0.00289 -0.01136 0.00000 -0.01135 1.61561 A47 1.81985 -0.00107 0.00223 0.00000 0.00229 1.82214 A48 1.28579 0.00182 0.00491 0.00000 0.00487 1.29066 A49 1.63651 0.00103 -0.01010 0.00000 -0.01000 1.62652 A50 1.79874 0.00152 -0.00034 0.00000 -0.00040 1.79834 A51 1.31293 0.00096 0.00403 0.00000 0.00436 1.31729 A52 2.19246 -0.00215 0.01772 0.00000 0.01746 2.20993 A53 2.32266 0.00216 -0.00189 0.00000 -0.00110 2.32156 A54 1.75594 -0.00018 -0.01505 0.00000 -0.01557 1.74037 A55 2.27780 0.00412 0.01601 0.00000 0.01602 2.29382 A56 2.17457 -0.00174 -0.00485 0.00000 -0.00488 2.16969 A57 1.78086 -0.00204 -0.01012 0.00000 -0.01008 1.77078 A58 1.62084 -0.00156 0.00082 0.00000 0.00089 1.62173 A59 1.82947 -0.00268 -0.00188 0.00000 -0.00200 1.82747 A60 1.29223 0.00306 0.00828 0.00000 0.00870 1.30093 A61 1.64809 -0.00287 0.00075 0.00000 0.00076 1.64885 A62 1.81013 0.00088 0.00180 0.00000 0.00180 1.81193 A63 1.27439 0.00021 0.00268 0.00000 0.00278 1.27717 A64 1.49246 -0.00157 0.02720 0.00000 0.02769 1.52015 A65 1.79506 0.00106 0.00883 0.00000 0.00902 1.80408 A66 1.22770 -0.00074 0.00797 0.00000 0.00761 1.23531 A67 1.55179 -0.00329 0.01989 0.00000 0.02018 1.57197 A68 1.75402 0.00414 0.01530 0.00000 0.01546 1.76947 A69 1.26086 -0.00462 -0.00040 0.00000 -0.00074 1.26012 A70 2.23523 0.00476 0.00376 0.00000 0.00383 2.23906 A71 2.19299 -0.00337 0.00247 0.00000 0.00255 2.19554 A72 1.80528 -0.00084 -0.00653 0.00000 -0.00668 1.79860 A73 2.23761 0.00166 0.00823 0.00000 0.00811 2.24572 A74 2.25600 0.00723 0.00174 0.00000 0.00253 2.25854 A75 1.77516 -0.00902 -0.00963 0.00000 -0.01029 1.76487 A76 1.75943 0.00588 0.04583 0.00000 0.04547 1.80489 A77 2.17633 0.00198 -0.00004 0.00000 0.00034 2.17667 A78 1.81128 0.00119 0.00420 0.00000 0.00482 1.81610 A79 1.83869 0.00276 0.03239 0.00000 0.03201 1.87070 A80 2.14077 0.00006 0.01425 0.00000 0.01363 2.15441 A81 1.87663 0.00040 -0.01974 0.00000 -0.01913 1.85750 A82 2.37095 0.00051 0.00310 0.00000 0.00306 2.37401 A83 2.43026 -0.00207 0.00600 0.00000 0.00607 2.43633 A84 1.59599 0.00098 0.00322 0.00000 0.00329 1.59928 A85 1.54290 -0.00046 0.00695 0.00000 0.00714 1.55004 A86 2.43881 -0.00103 -0.00447 0.00000 -0.00433 2.43448 A87 1.59226 -0.00317 0.00480 0.00000 0.00514 1.59740 D1 1.45247 0.01474 -0.02425 0.00000 -0.02529 1.42718 D2 -3.07873 0.02049 -0.03216 0.00000 -0.03194 -3.11067 D3 -0.28917 -0.00613 -0.06996 0.00000 -0.06943 -0.35860 D4 1.53659 -0.00671 -0.07892 0.00000 -0.07863 1.45796 D5 2.14582 -0.02016 -0.05121 0.00000 -0.05107 2.09475 D6 -2.06131 -0.02007 -0.04925 0.00000 -0.04915 -2.11047 D7 0.04692 -0.01987 -0.05801 0.00000 -0.05790 -0.01097 D8 0.13094 -0.00150 -0.00356 0.00000 -0.00348 0.12746 D9 2.20698 -0.00141 -0.00160 0.00000 -0.00155 2.20543 D10 -1.96796 -0.00121 -0.01036 0.00000 -0.01030 -1.97826 D11 -2.18076 0.00174 0.00046 0.00000 0.00027 -2.18050 D12 -0.10472 0.00183 0.00242 0.00000 0.00219 -0.10253 D13 2.00352 0.00204 -0.00634 0.00000 -0.00656 1.99697 D14 2.04489 0.00341 0.01461 0.00000 0.01460 2.05949 D15 -2.16225 0.00350 0.01657 0.00000 0.01652 -2.14573 D16 -0.05401 0.00370 0.00780 0.00000 0.00777 -0.04624 D17 -1.19462 -0.03618 -0.06358 0.00000 -0.06380 -1.25843 D18 -3.04021 -0.03613 -0.04987 0.00000 -0.05022 -3.09043 D19 0.84889 0.00342 -0.00481 0.00000 -0.00475 0.84413 D20 -0.99670 0.00347 0.00890 0.00000 0.00883 -0.98787 D21 2.40177 -0.00486 -0.02320 0.00000 -0.02329 2.37849 D22 0.55619 -0.00481 -0.00949 0.00000 -0.00970 0.54649 D23 0.01763 0.00807 -0.05855 0.00000 -0.05869 -0.04106 D24 -1.82795 0.00813 -0.04484 0.00000 -0.04511 -1.87306 D25 3.03665 0.04166 0.07334 0.00000 0.07319 3.10984 D26 1.18813 0.04526 0.08080 0.00000 0.08080 1.26893 D27 0.99640 -0.00337 -0.00312 0.00000 -0.00306 0.99334 D28 -0.85213 0.00022 0.00433 0.00000 0.00456 -0.84757 D29 -0.54817 0.00405 0.01557 0.00000 0.01583 -0.53233 D30 -2.39669 0.00765 0.02303 0.00000 0.02345 -2.37324 D31 1.79962 -0.00747 0.05820 0.00000 0.05842 1.85804 D32 -0.04891 -0.00388 0.06566 0.00000 0.06604 0.01713 D33 -1.13726 -0.03338 -0.16851 0.00000 -0.16848 -1.30574 D34 1.35719 -0.02637 0.05719 0.00000 0.05706 1.41426 D35 1.90424 -0.00616 -0.10307 0.00000 -0.10214 1.80210 D36 -1.88449 0.00085 0.12263 0.00000 0.12341 -1.76108 D37 -3.05062 -0.01227 -0.10666 0.00000 -0.10610 3.12647 D38 -0.55617 -0.00526 0.11905 0.00000 0.11945 -0.43672 D39 0.66442 -0.00275 -0.12809 0.00000 -0.12753 0.53689 D40 -3.12431 0.00426 0.09761 0.00000 0.09802 -3.02630 D41 -2.53963 -0.07210 -0.00129 0.00000 -0.00127 -2.54090 D42 -0.34758 -0.03803 -0.02550 0.00000 -0.02551 -0.37309 D43 1.72031 -0.03281 -0.01697 0.00000 -0.01697 1.70334 D44 1.53009 0.00278 0.00474 0.00000 0.00469 1.53478 D45 -1.63551 0.00212 -0.00086 0.00000 -0.00105 -1.63657 D46 0.56365 0.00038 -0.00192 0.00000 -0.00193 0.56172 D47 -2.60196 -0.00028 -0.00752 0.00000 -0.00767 -2.60963 D48 2.56950 0.00518 0.01513 0.00000 0.01548 2.58498 D49 -0.59610 0.00452 0.00953 0.00000 0.00973 -0.58637 D50 1.64052 0.00078 -0.00806 0.00000 -0.00777 1.63275 D51 -1.54886 -0.00004 0.00913 0.00000 0.00927 -1.53959 D52 2.62157 0.00149 -0.00403 0.00000 -0.00377 2.61780 D53 -0.56780 0.00067 0.01316 0.00000 0.01326 -0.55454 D54 0.61271 -0.00204 -0.02796 0.00000 -0.02806 0.58465 D55 -2.57666 -0.00286 -0.01077 0.00000 -0.01102 -2.58769 D56 1.79493 -0.00216 -0.03430 0.00000 -0.03440 1.76053 D57 -1.68888 -0.00271 0.01614 0.00000 0.01599 -1.67289 D58 0.80177 -0.00318 -0.03880 0.00000 -0.03894 0.76283 D59 -2.68204 -0.00372 0.01164 0.00000 0.01144 -2.67059 D60 2.76294 0.00093 -0.01882 0.00000 -0.01884 2.74410 D61 -0.72087 0.00039 0.03162 0.00000 0.03154 -0.68933 D62 1.61656 0.00704 -0.07556 0.00000 -0.07558 1.54098 D63 -1.54860 0.01119 -0.07276 0.00000 -0.07279 -1.62139 D64 -0.57341 -0.00990 -0.05435 0.00000 -0.05433 -0.62773 D65 2.54461 -0.00576 -0.05156 0.00000 -0.05153 2.49308 D66 -2.66748 -0.01191 -0.05571 0.00000 -0.05572 -2.72321 D67 0.45054 -0.00777 -0.05292 0.00000 -0.05293 0.39761 D68 -1.69785 -0.00144 -0.00698 0.00000 -0.00705 -1.70490 D69 -0.40697 -0.00027 -0.00484 0.00000 -0.00492 -0.41189 D70 1.46271 -0.00091 -0.00232 0.00000 -0.00230 1.46041 D71 2.75360 0.00027 -0.00018 0.00000 -0.00017 2.75342 D72 1.59485 -0.00124 0.00764 0.00000 0.00769 1.60253 D73 0.27373 -0.00247 0.00577 0.00000 0.00545 0.27918 D74 -1.56508 -0.00174 0.00311 0.00000 0.00306 -1.56202 D75 -2.88620 -0.00297 0.00123 0.00000 0.00082 -2.88538 D76 -3.08863 -0.00111 -0.01556 0.00000 -0.01556 -3.10418 D77 0.07451 -0.00487 -0.01788 0.00000 -0.01788 0.05663 D78 -1.66959 0.00160 0.01196 0.00000 0.01196 -1.65764 D79 -0.37379 0.00442 0.02077 0.00000 0.02123 -0.35256 D80 1.50837 0.00229 -0.00109 0.00000 -0.00097 1.50740 D81 2.80417 0.00511 0.00772 0.00000 0.00830 2.81248 D82 1.69356 -0.00080 -0.01173 0.00000 -0.01172 1.68183 D83 0.40933 -0.00037 -0.01468 0.00000 -0.01478 0.39455 D84 -1.48721 -0.00139 0.00250 0.00000 0.00243 -1.48479 D85 -2.77144 -0.00095 -0.00045 0.00000 -0.00063 -2.77207 D86 -1.83845 0.00189 0.02873 0.00000 0.02911 -1.80935 D87 -0.64023 0.00051 0.04310 0.00000 0.04317 -0.59706 D88 1.58577 0.00422 -0.01102 0.00000 -0.01026 1.57551 D89 2.78399 0.00283 0.00335 0.00000 0.00380 2.78779 D90 1.77600 -0.00280 -0.01582 0.00000 -0.01598 1.76003 D91 0.52437 0.00292 -0.01850 0.00000 -0.01826 0.50611 D92 -1.66758 -0.00355 0.02776 0.00000 0.02737 -1.64022 D93 -2.91922 0.00216 0.02508 0.00000 0.02509 -2.89413 D94 -1.78898 -0.00422 -0.00707 0.00000 -0.00694 -1.79591 D95 1.15204 -0.00564 -0.00186 0.00000 -0.00165 1.15039 D96 0.01024 -0.00129 -0.00588 0.00000 -0.00576 0.00448 D97 2.95126 -0.00271 -0.00067 0.00000 -0.00047 2.95078 D98 1.80082 0.00173 0.00300 0.00000 0.00321 1.80403 D99 -0.94422 0.00093 0.00139 0.00000 0.00155 -0.94267 D100 -0.10459 0.00154 0.00482 0.00000 0.00478 -0.09981 D101 -2.84963 0.00074 0.00321 0.00000 0.00312 -2.84651 D102 -1.80648 -0.00274 -0.00716 0.00000 -0.00728 -1.81376 D103 0.94518 -0.00088 -0.00962 0.00000 -0.00975 0.93543 D104 0.04842 0.00141 0.00246 0.00000 0.00253 0.05095 D105 2.80007 0.00327 0.00000 0.00000 0.00007 2.80014 D106 1.77612 0.00202 0.00379 0.00000 0.00357 1.77968 D107 -1.14982 0.00403 0.00231 0.00000 0.00206 -1.14776 D108 -0.00599 -0.00135 -0.00097 0.00000 -0.00103 -0.00703 D109 -2.93193 0.00066 -0.00245 0.00000 -0.00254 -2.93447 D110 -2.46848 -0.00319 0.09933 0.00000 0.09836 -2.37011 D111 -0.45643 0.00448 0.14605 0.00000 0.14520 -0.31123 D112 1.20970 -0.00691 -0.08163 0.00000 -0.08042 1.12928 D113 -3.06144 0.00077 -0.03491 0.00000 -0.03359 -3.09503 D114 2.44024 0.00133 -0.10603 0.00000 -0.10676 2.33347 D115 0.29092 -0.00188 -0.12108 0.00000 -0.12133 0.16960 D116 -1.30336 0.00850 0.10550 0.00000 0.10502 -1.19834 D117 2.83052 0.00529 0.09045 0.00000 0.09046 2.92097 D118 -0.58074 -0.00118 0.00559 0.00000 0.00556 -0.57518 D119 2.22974 -0.00079 0.00649 0.00000 0.00650 2.23624 D120 -2.39470 -0.00088 0.00013 0.00000 0.00002 -2.39468 D121 0.41577 -0.00048 0.00103 0.00000 0.00096 0.41673 D122 0.18463 0.00125 0.00860 0.00000 0.00865 0.19328 D123 1.74127 -0.00106 -0.00297 0.00000 -0.00294 1.73833 D124 0.74127 -0.00005 -0.00482 0.00000 -0.00491 0.73636 D125 -2.25172 0.00069 -0.00878 0.00000 -0.00906 -2.26078 D126 2.53065 0.00126 -0.00260 0.00000 -0.00276 2.52789 D127 -0.46234 0.00200 -0.00656 0.00000 -0.00691 -0.46925 D128 -0.11729 -0.00135 -0.00286 0.00000 -0.00271 -0.12000 D129 -1.69662 -0.00227 0.00682 0.00000 0.00677 -1.68986 D130 -1.34939 -0.00174 0.01703 0.00000 0.01684 -1.33255 D131 1.62667 -0.00316 0.02380 0.00000 0.02369 1.65036 D132 1.19477 0.00168 0.00022 0.00000 0.00024 1.19501 D133 -1.64186 -0.00016 -0.00596 0.00000 -0.00598 -1.64784 D134 -0.70163 0.00026 -0.00191 0.00000 -0.00199 -0.70363 D135 2.26993 0.00001 -0.00018 0.00000 -0.00011 2.26983 D136 -2.52724 0.00268 0.00043 0.00000 0.00051 -2.52673 D137 0.44432 0.00243 0.00216 0.00000 0.00240 0.44672 D138 0.18742 -0.00024 -0.01185 0.00000 -0.01209 0.17533 D139 1.73636 -0.00030 -0.00821 0.00000 -0.00822 1.72814 D140 0.62802 -0.00057 0.00011 0.00000 0.00017 0.62819 D141 -2.19039 -0.00134 0.00100 0.00000 0.00103 -2.18935 D142 2.42571 0.00120 0.00180 0.00000 0.00185 2.42756 D143 -0.39270 0.00043 0.00268 0.00000 0.00271 -0.38998 D144 -0.18358 -0.00135 0.00015 0.00000 0.00016 -0.18342 D145 -1.76296 0.00194 -0.00076 0.00000 -0.00079 -1.76375 D146 -0.00853 0.00025 -0.04091 0.00000 -0.04078 -0.04931 D147 2.30116 0.00245 -0.01418 0.00000 -0.01472 2.28643 D148 -1.84745 -0.00164 -0.03881 0.00000 -0.03860 -1.88604 D149 0.46224 0.00057 -0.01207 0.00000 -0.01254 0.44970 D150 0.29545 0.00163 -0.01905 0.00000 -0.01895 0.27651 D151 1.69875 -0.00073 0.00970 0.00000 0.01016 1.70890 D152 0.06480 0.00070 0.02901 0.00000 0.02914 0.09394 D153 -2.20501 -0.00490 0.00271 0.00000 0.00305 -2.20196 D154 1.83433 0.00654 0.03861 0.00000 0.03883 1.87316 D155 -0.43548 0.00094 0.01231 0.00000 0.01273 -0.42274 D156 -0.24807 -0.00453 0.00834 0.00000 0.00812 -0.23995 D157 -1.73914 0.00136 -0.00779 0.00000 -0.00818 -1.74732 D158 -1.20364 -0.00108 0.00299 0.00000 0.00289 -1.20075 D159 1.62519 0.00166 0.00251 0.00000 0.00244 1.62763 D160 1.31732 -0.00309 -0.00148 0.00000 -0.00129 1.31603 D161 -1.65170 -0.00204 -0.00411 0.00000 -0.00395 -1.65565 D162 -0.32165 -0.00133 -0.07841 0.00000 -0.07837 -0.40002 D163 1.66567 0.00875 -0.01197 0.00000 -0.01201 1.65367 D164 0.42664 0.00288 0.04616 0.00000 0.04584 0.47249 D165 -1.70520 -0.00145 0.00770 0.00000 0.00793 -1.69727 Item Value Threshold Converged? Maximum Force 0.143319 0.000450 NO RMS Force 0.013179 0.000300 NO Maximum Displacement 0.515374 0.001800 NO RMS Displacement 0.086104 0.001200 NO Predicted change in Energy=-5.291572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.832827 1.293252 0.388402 2 16 0 0.976547 -0.262212 -1.721411 3 52 0 0.312779 -0.462675 6.350410 4 6 0 -0.831749 0.219431 -2.095579 5 48 0 3.158835 -0.336603 5.917003 6 6 0 -1.638598 -0.978001 -2.552875 7 48 0 -0.650116 2.145667 5.627616 8 8 0 -2.241733 -1.717853 -1.502654 9 48 0 -0.854435 -2.418190 4.517854 10 8 0 -1.820453 -1.330701 -3.721592 11 52 0 4.621976 0.719859 1.017858 12 52 0 0.212776 3.683415 0.705065 13 1 0 -1.296828 0.696462 -1.231969 14 52 0 0.252502 -1.247445 1.252108 15 1 0 -0.786475 0.927303 -2.926792 16 52 0 5.010113 1.869222 6.177786 17 1 0 -2.709490 -2.488508 -1.904840 18 52 0 4.954107 -2.463113 5.150175 19 48 0 4.666575 -1.887140 2.258728 20 48 0 4.934101 2.446249 3.296701 21 52 0 -3.247988 2.804504 4.544552 22 52 0 0.571633 4.764220 5.810741 23 52 0 0.363898 -5.022660 4.021676 24 52 0 -3.578094 -2.460887 3.470750 25 48 0 1.510643 4.774180 3.026249 26 48 0 -2.281219 2.716168 1.772859 27 48 0 -2.620396 -1.308340 0.923003 28 48 0 1.293485 -3.934626 1.465292 29 48 0 3.380959 4.205103 5.880942 30 48 0 3.188437 -4.480148 4.192558 31 52 0 4.331560 5.288666 3.293016 32 52 0 4.058247 -4.561326 1.283274 33 48 0 -4.232020 0.345005 3.472451 34 52 0 -4.267407 1.002722 0.542645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.757535 0.000000 3 Te 6.398388 8.101548 0.000000 4 C 3.797792 1.908381 8.550436 0.000000 5 Cd 5.914402 7.944387 2.881626 8.968579 0.000000 6 C 5.085321 2.835960 9.129179 1.514584 9.755285 7 Cd 5.860117 7.902665 2.872811 7.961854 4.555603 8 O 5.407854 3.538937 8.352941 2.468336 9.280371 9 Cd 6.168350 6.850486 2.923130 7.120046 4.732542 10 O 6.092917 3.600778 10.331959 2.454457 10.894221 11 Te 2.916221 4.664462 6.957275 6.299765 5.220969 12 Te 2.904775 4.694583 7.004997 4.575350 7.211387 13 H 3.574423 2.515322 7.837532 1.090724 8.486929 14 Te 3.114250 3.215080 5.158700 3.812392 5.571144 15 H 4.240894 2.444614 9.444940 1.092725 9.766046 16 Te 6.629016 9.121951 5.247141 10.261469 2.891523 17 H 6.339820 4.310094 9.021489 3.300792 10.012450 18 Te 6.821082 8.239153 5.194636 9.652623 2.886706 19 Cd 4.652219 5.665527 6.142191 7.323196 4.249755 20 Cd 4.405167 6.941141 6.256484 8.202465 4.214477 21 Te 6.735885 8.155596 5.158938 7.524106 7.266193 22 Te 6.560487 9.064342 5.261052 9.226836 5.720428 23 Te 7.432979 7.484668 5.120458 8.144317 5.776077 24 Te 7.271348 7.248273 5.236811 6.760956 7.475490 25 Cd 4.379372 6.941958 6.317403 7.243319 6.098615 26 Cd 4.568017 5.629717 6.147181 4.826953 7.489160 27 Cd 5.185101 4.585336 6.226991 3.826902 7.699598 28 Cd 5.364819 4.872592 6.072940 5.869635 6.020218 29 Cd 6.406526 9.139687 5.605558 9.861916 4.547278 30 Cd 7.045668 7.593317 5.391273 8.819785 4.488157 31 Te 5.535682 8.198344 7.653508 9.021855 6.316981 32 Te 6.326878 6.083370 7.516871 7.627867 6.334720 33 Cd 6.869708 7.380656 5.439687 6.525379 7.814420 34 Te 6.109096 5.850219 7.540267 4.401990 9.264264 6 7 8 9 10 6 C 0.000000 7 Cd 8.812197 0.000000 8 O 1.419196 8.264428 0.000000 9 Cd 7.258392 4.701288 6.217844 0.000000 10 O 1.234249 10.043033 2.291517 8.366857 0.000000 11 Te 7.404569 7.146870 7.707523 7.217229 8.256638 12 Te 5.980849 5.228839 6.330272 7.273642 6.990757 13 H 2.159959 7.040762 2.606728 6.554176 3.252967 14 Te 4.257552 5.610080 3.745825 3.641572 5.389041 15 H 2.120403 8.641811 3.338083 8.162089 2.607565 16 Te 11.337393 5.693620 11.155516 7.451859 12.445635 17 H 1.961732 9.080445 0.987147 6.685594 2.330557 18 Te 10.247258 7.271597 9.828309 5.843031 11.219861 19 Cd 7.983311 7.475302 7.867742 5.988924 8.840553 20 Cd 9.441577 6.058630 9.584682 7.659055 10.447286 21 Te 8.201887 2.890680 7.617938 5.745115 9.352375 22 Te 10.383077 2.895345 10.169466 7.435875 11.564407 23 Te 7.974583 7.415671 6.944730 2.917840 8.852127 24 Te 6.499588 5.869026 5.203144 2.918317 7.489753 25 Cd 8.609990 4.283114 8.760010 7.716778 9.690157 26 Cd 5.724667 4.224348 5.512811 5.994358 6.839477 27 Cd 3.626951 6.159995 2.488955 4.156120 4.713032 28 Cd 5.786571 7.620530 5.120601 4.028805 6.586411 29 Cd 11.099089 4.533764 11.009703 7.979009 12.243712 30 Cd 9.003675 7.790719 8.339811 4.549978 9.881385 31 Te 10.444536 6.336079 10.737688 9.369653 11.439756 32 Te 7.746632 9.275007 7.452280 6.260190 8.369273 33 Cd 6.691840 4.551610 5.741802 4.487337 7.770322 34 Te 4.518422 6.344134 3.960825 6.257260 5.442074 11 12 13 14 15 11 Te 0.000000 12 Te 5.321799 0.000000 13 H 6.332022 3.866898 0.000000 14 Te 4.797651 4.961271 3.514233 0.000000 15 H 6.697361 4.667446 1.784986 4.824128 0.000000 16 Te 5.300617 7.500427 9.800885 7.524013 10.834251 17 H 8.519752 7.310532 3.548578 4.503327 4.050943 18 Te 5.226631 8.945336 9.475699 6.227188 10.473138 19 Cd 2.887592 7.299402 7.377136 4.572366 8.034081 20 Cd 2.875929 5.526125 7.899055 6.304054 8.588600 21 Te 8.872410 5.243190 6.451284 6.285850 8.087269 22 Te 7.465511 5.231142 8.344913 7.551363 9.639029 23 Te 7.754397 9.317644 7.941483 4.683499 9.219904 24 Te 9.130990 7.731245 6.106438 4.590020 7.758963 25 Cd 5.491043 2.874390 6.530092 6.402379 7.450766 26 Cd 7.225605 2.880237 3.751963 4.732985 5.246048 27 Cd 7.521604 5.743864 3.227223 2.892328 4.814799 28 Cd 5.739623 7.731780 5.952471 2.889643 6.874227 29 Cd 6.110371 6.090914 9.207918 7.806640 10.280451 30 Cd 6.258900 9.362741 8.737298 5.264630 9.783946 31 Te 5.112210 5.122372 8.558188 7.970242 9.159792 32 Te 5.317814 9.115796 7.915024 5.046432 8.445178 33 Cd 9.195585 6.209639 5.556117 5.251358 7.291170 34 Te 8.906568 5.223460 3.473815 5.098643 4.915239 16 17 18 19 20 16 Te 0.000000 17 H 11.996288 0.000000 18 Te 4.452892 10.416554 0.000000 19 Cd 5.439420 8.491365 2.962244 0.000000 20 Cd 2.939284 10.480092 5.247628 4.463991 0.000000 21 Te 8.469855 8.360659 9.766726 9.480339 8.284447 22 Te 5.311858 11.085938 8.478016 8.580555 5.542970 23 Te 8.586860 7.140814 5.375390 5.608253 8.786179 24 Te 9.991757 5.445383 8.695915 8.353009 9.826888 25 Cd 5.533287 9.740216 8.291377 7.410950 4.148792 26 Cd 8.560621 6.387295 9.517413 8.348553 7.379416 27 Cd 9.794606 3.065523 8.750747 7.430956 8.763663 28 Cd 8.348986 5.428891 5.398505 4.024857 7.571241 29 Cd 2.863320 11.938023 6.890132 7.203379 3.490576 30 Cd 6.897401 8.713807 2.846586 3.556443 7.198950 31 Te 4.524924 11.708054 7.995417 7.257698 2.905582 32 Te 8.137214 7.762919 4.489765 2.910816 7.343508 33 Cd 9.749826 6.265952 9.751165 9.254220 9.405524 34 Te 10.889353 4.539380 10.875554 9.545275 9.712689 21 22 23 24 25 21 Te 0.000000 22 Te 4.475850 0.000000 23 Te 8.636181 9.951227 0.000000 24 Te 5.383899 8.654361 4.733445 0.000000 25 Cd 5.369305 2.938577 9.913828 8.856581 0.000000 26 Cd 2.936789 5.351427 8.481938 5.600590 4.492729 27 Cd 5.515884 8.423480 5.683657 2.955768 7.647625 28 Cd 8.690380 9.750585 2.929684 5.470471 8.850257 29 Cd 6.905835 2.865284 9.884895 9.933422 3.459943 30 Cd 9.727159 9.742921 2.881239 7.098194 9.477229 31 Te 8.073844 4.555330 11.072341 11.074737 2.879833 32 Te 10.875315 10.937104 4.621676 8.216484 9.832596 33 Cd 2.857771 6.933408 7.087731 2.881085 7.266007 34 Te 4.505651 8.081956 8.358102 4.587541 7.333351 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.127221 0.000000 28 Cd 7.556862 4.744462 0.000000 29 Cd 7.152170 9.539155 9.492665 0.000000 30 Cd 9.357298 7.381930 3.365474 8.849932 0.000000 31 Te 7.256547 9.872545 9.881274 2.962282 9.876520 32 Te 9.663873 7.437472 2.840738 9.922074 3.037613 33 Cd 3.509508 3.439559 7.271529 8.868970 8.880531 34 Te 2.897286 2.863272 7.493477 9.861549 9.948534 31 32 33 34 31 Te 0.000000 32 Te 10.056645 0.000000 33 Cd 9.889736 9.878922 0.000000 34 Te 9.993803 10.041099 3.002933 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.373770 -0.354423 3.012455 2 16 0 -1.838664 0.335733 4.506715 3 52 0 0.116488 0.223601 -3.354575 4 6 0 -3.041866 -1.145160 4.472382 5 48 0 2.193882 1.833109 -2.172335 6 6 0 -4.484646 -0.684374 4.477862 7 48 0 0.663687 -2.448625 -2.453004 8 8 0 -5.030449 -0.441569 3.190515 9 48 0 -2.472176 1.049586 -2.276959 10 8 0 -5.196871 -0.531444 5.474213 11 52 0 2.343902 1.795408 3.046342 12 52 0 0.631534 -3.232576 2.716632 13 1 0 -2.842263 -1.792359 3.617413 14 52 0 -2.004384 0.731865 1.320439 15 1 0 -2.864755 -1.695518 5.399627 16 52 0 4.941239 1.195193 -1.535157 17 1 0 -5.954568 -0.115646 3.309842 18 52 0 2.076550 4.599572 -1.356255 19 48 0 1.271068 3.920830 1.412390 20 48 0 4.298916 0.643379 1.279503 21 52 0 -1.257666 -4.558415 -1.991246 22 52 0 3.150062 -3.796652 -1.833498 23 52 0 -3.212992 3.853423 -1.955276 24 52 0 -4.880846 -0.576126 -2.008736 25 48 0 2.976094 -3.282432 1.054503 26 48 0 -1.463274 -3.948865 0.874222 27 48 0 -4.307259 -0.957940 0.865595 28 48 0 -2.700477 3.505954 0.908226 29 48 0 4.965521 -1.654932 -1.261663 30 48 0 -0.719513 5.127506 -1.276440 31 52 0 5.481237 -1.986661 1.636458 32 52 0 -1.037812 5.670666 1.695219 33 48 0 -3.756535 -3.207954 -1.676984 34 52 0 -4.337311 -3.800376 1.209076 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0116553 0.0113563 0.0082862 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3330.9123804735 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 21 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12278 LenP2D= 30647. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.139502862 A.U. after 14 cycles Convg = 0.9405D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12278 LenP2D= 30647. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000306572 -0.000559535 -0.000089462 2 16 0.000449609 -0.001485359 -0.000220908 3 52 0.000102824 -0.000029528 0.000427575 4 6 -0.003706316 -0.001572337 -0.002596732 5 48 0.000143679 -0.000060407 0.000660173 6 6 0.003974135 0.007765446 -0.008338425 7 48 -0.000424583 0.000848355 0.000265364 8 8 -0.001278755 -0.005601423 0.000806992 9 48 0.000265902 0.000714549 0.000088081 10 8 0.000616188 -0.001024628 0.004882969 11 52 0.000510723 0.000881045 -0.000418393 12 52 0.000591842 0.000384602 -0.001130369 13 1 0.000689451 -0.000134423 0.000955676 14 52 0.001933159 -0.000736401 0.004270762 15 1 -0.000889400 -0.000338040 0.000110357 16 52 0.000016799 -0.000805548 0.000146105 17 1 -0.000696057 0.000201921 0.000044997 18 52 0.000066913 0.000197483 0.000177411 19 48 -0.000427802 -0.000532814 0.000183553 20 48 -0.000303353 0.000772790 -0.000093728 21 52 -0.000140506 -0.000007488 0.000654117 22 52 -0.000271376 -0.000280661 0.000551639 23 52 -0.000679081 -0.000783486 0.000130482 24 52 0.000042154 -0.000614499 0.000112874 25 48 -0.000664684 -0.000278979 -0.000001803 26 48 -0.000508725 0.000075659 0.000395366 27 48 -0.001037964 0.001299804 -0.000365339 28 48 0.000517718 -0.000728711 0.000445389 29 48 0.000134387 0.000177709 0.000825032 30 48 0.000291403 -0.000376250 -0.000778225 31 52 0.001005503 0.000647767 -0.001100369 32 52 0.000454035 0.000302253 -0.000661636 33 48 -0.000048334 -0.000547905 -0.000252443 34 52 -0.001036061 0.002229041 -0.000087082 ------------------------------------------------------------------- Cartesian Forces: Max 0.008338425 RMS 0.001661216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017294355 RMS 0.001546628 Search for a local minimum. Step number 66 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 65 64 66 ITU= 0 -1 1 0 0 -1 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 0 0 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.00175 0.00262 0.00434 0.00610 Eigenvalues --- 0.00880 0.01005 0.01094 0.01178 0.01386 Eigenvalues --- 0.01472 0.01521 0.01738 0.01818 0.01929 Eigenvalues --- 0.02140 0.02477 0.02572 0.02668 0.02777 Eigenvalues --- 0.03551 0.03975 0.04075 0.04231 0.04625 Eigenvalues --- 0.04849 0.05098 0.05643 0.05814 0.05921 Eigenvalues --- 0.06025 0.06237 0.06313 0.06382 0.06528 Eigenvalues --- 0.06554 0.06619 0.06746 0.06824 0.06990 Eigenvalues --- 0.07031 0.07147 0.07168 0.07273 0.07317 Eigenvalues --- 0.07484 0.07563 0.07611 0.07652 0.07683 Eigenvalues --- 0.07728 0.07776 0.07872 0.07954 0.08108 Eigenvalues --- 0.08236 0.08366 0.08457 0.08722 0.08764 Eigenvalues --- 0.08909 0.09003 0.09106 0.09455 0.09834 Eigenvalues --- 0.10150 0.10582 0.10945 0.11186 0.11605 Eigenvalues --- 0.11762 0.12202 0.12913 0.13194 0.13587 Eigenvalues --- 0.13848 0.14423 0.14737 0.15401 0.16312 Eigenvalues --- 0.16603 0.17156 0.17282 0.19620 0.20821 Eigenvalues --- 0.22427 0.25465 0.26456 0.27643 0.34879 Eigenvalues --- 0.37412 0.38181 0.41834 0.55168 0.75990 Eigenvalues --- 0.86693 RFO step: Lambda=-3.84930084D-03 EMin= 4.06771713D-04 Quartic linear search produced a step of 0.01750. Iteration 1 RMS(Cart)= 0.07559867 RMS(Int)= 0.00225650 Iteration 2 RMS(Cart)= 0.00378388 RMS(Int)= 0.00029362 Iteration 3 RMS(Cart)= 0.00001254 RMS(Int)= 0.00029356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.21099 0.00481 0.00037 0.05475 0.05511 5.26610 R2 12.09120 0.00113 -0.00023 0.01693 0.01644 12.10765 R3 5.51086 0.00006 -0.00015 -0.00520 -0.00535 5.50551 R4 5.48923 0.00125 -0.00002 0.01524 0.01514 5.50437 R5 5.88508 0.00059 -0.00001 -0.00716 -0.00686 5.87822 R6 3.60632 0.00186 0.00014 0.02910 0.02924 3.63556 R7 5.44548 0.00003 -0.00008 -0.00506 -0.00514 5.44035 R8 5.42883 0.00037 0.00001 0.01373 0.01371 5.44253 R9 5.52392 -0.00019 0.00007 0.01454 0.01449 5.53840 R10 2.86215 -0.00168 -0.00002 -0.01403 -0.01405 2.84810 R11 2.06117 0.00041 0.00000 0.00365 0.00365 2.06482 R12 2.06495 -0.00034 0.00000 0.00070 0.00070 2.06565 R13 5.46419 -0.00029 0.00007 0.01239 0.01248 5.47667 R14 5.45508 0.00030 0.00009 0.01824 0.01829 5.47337 R15 2.68189 0.00427 0.00021 0.03224 0.03245 2.71434 R16 2.33239 -0.00442 -0.00004 -0.00902 -0.00906 2.32333 R17 5.46259 -0.00021 0.00000 0.00501 0.00523 5.46782 R18 5.47141 -0.00019 0.00006 0.00335 0.00345 5.47486 R19 1.86544 0.00015 0.00002 0.00438 0.00440 1.86984 R20 5.51392 0.00085 0.00017 0.03582 0.03580 5.54971 R21 5.51482 0.00047 0.00020 0.03117 0.03109 5.54591 R22 5.45676 0.00048 0.00007 0.00981 0.00960 5.46636 R23 5.43472 0.00032 0.00006 0.00331 0.00362 5.43834 R24 5.43181 0.00039 0.00000 0.01501 0.01493 5.44674 R25 5.44286 0.00033 -0.00005 0.00872 0.00855 5.45141 R26 5.46571 0.00223 0.00016 0.03995 0.04033 5.50604 R27 5.46063 0.00040 0.00014 0.02601 0.02656 5.48719 R28 5.55444 0.00075 -0.00003 0.01550 0.01581 5.57025 R29 5.41089 0.00019 0.00006 0.01353 0.01361 5.42450 R30 5.59783 0.00023 0.00007 0.01426 0.01421 5.61204 R31 5.37927 0.00046 0.00004 0.01919 0.01914 5.39840 R32 5.50064 -0.00019 -0.00017 -0.01889 -0.01938 5.48126 R33 5.49075 -0.00015 -0.00008 -0.01624 -0.01626 5.47449 R34 5.54973 0.00042 0.00017 0.04053 0.04062 5.59035 R35 5.40040 0.00030 0.00008 0.01815 0.01848 5.41888 R36 5.55311 0.00098 -0.00005 0.01353 0.01343 5.56654 R37 5.41460 0.00026 0.00007 0.01832 0.01845 5.43305 R38 5.53630 -0.00061 -0.00031 -0.04599 -0.04656 5.48974 R39 5.44475 0.00040 0.00016 0.04099 0.04100 5.48576 R40 5.58559 0.00053 -0.00001 0.01277 0.01319 5.59878 R41 5.44446 -0.00006 0.00016 0.01975 0.02004 5.46450 R42 5.44209 0.00078 0.00001 0.01906 0.01906 5.46115 R43 5.47508 -0.00091 -0.00020 -0.02009 -0.02032 5.45476 R44 5.41080 0.00173 0.00024 0.04343 0.04364 5.45444 R45 5.36822 0.00019 0.00004 0.01355 0.01379 5.38201 A1 2.07642 0.00341 -0.00053 0.01078 0.01012 2.08654 A2 1.92968 -0.00179 0.00038 -0.01367 -0.01319 1.91649 A3 1.95451 0.00144 -0.00027 0.01169 0.01112 1.96563 A4 1.15319 0.00389 -0.00005 0.02900 0.02919 1.18238 A5 1.54292 -0.00007 0.00007 0.00658 0.00670 1.54962 A6 1.56253 -0.00041 0.00006 0.00773 0.00785 1.57038 A7 0.92370 -0.00053 -0.00047 -0.01870 -0.01941 0.90429 A8 2.30726 -0.00088 0.00004 -0.01063 -0.01083 2.29644 A9 1.83907 0.00008 -0.00019 0.00519 0.00505 1.84411 A10 1.93697 -0.00002 -0.00001 0.00244 0.00237 1.93934 A11 1.87747 0.01729 0.00022 0.04635 0.04656 1.92403 A12 1.17365 0.00007 -0.00003 -0.00134 -0.00143 1.17222 A13 1.15493 0.00047 -0.00006 0.00151 0.00140 1.15633 A14 1.26011 -0.00023 -0.00011 -0.01519 -0.01552 1.24459 A15 1.82707 0.00033 -0.00007 -0.00065 -0.00069 1.82638 A16 1.90641 -0.00021 -0.00012 -0.01447 -0.01477 1.89164 A17 1.89212 0.00020 -0.00004 -0.00138 -0.00169 1.89043 A18 1.94383 -0.00367 0.00006 -0.01186 -0.01183 1.93201 A19 1.93818 -0.00004 0.00005 -0.01232 -0.01228 1.92590 A20 1.84770 0.00202 -0.00012 0.00812 0.00801 1.85571 A21 1.93658 0.00444 0.00009 0.00818 0.00818 1.94476 A22 1.88027 -0.00293 -0.00007 0.00032 0.00024 1.88051 A23 1.91414 -0.00002 -0.00002 0.00826 0.00822 1.92236 A24 2.28121 -0.00001 0.00007 0.00570 0.00567 2.28688 A25 2.24204 0.00010 0.00006 0.00781 0.00767 2.24970 A26 1.75967 -0.00009 -0.00013 -0.01299 -0.01307 1.74660 A27 1.99887 0.00470 0.00016 -0.00392 -0.00387 1.99500 A28 2.20224 -0.00002 0.00001 0.01862 0.01851 2.22075 A29 2.08189 -0.00465 -0.00017 -0.01419 -0.01448 2.06741 A30 2.21733 0.00042 -0.00006 -0.00465 -0.00481 2.21252 A31 2.29668 -0.00040 0.00003 -0.00075 -0.00083 2.29585 A32 1.76889 -0.00001 0.00003 0.00560 0.00581 1.77469 A33 1.88270 0.00034 -0.00004 0.01860 0.01856 1.90126 A34 2.13769 0.00016 -0.00002 0.00460 0.00445 2.14214 A35 2.22357 -0.00064 0.00002 0.00079 0.00131 2.22489 A36 1.89191 0.00043 -0.00008 -0.00835 -0.00885 1.88306 A37 1.85985 -0.00032 0.00000 -0.01261 -0.01285 1.84699 A38 1.72825 0.00047 -0.00005 -0.00029 -0.00031 1.72794 A39 1.77192 0.00009 0.00012 0.02446 0.02444 1.79636 A40 1.71980 0.00048 -0.00004 -0.00673 -0.00675 1.71305 A41 1.82040 0.00059 -0.00008 0.00223 0.00200 1.82240 A42 1.79162 -0.00071 0.00008 -0.00377 -0.00361 1.78802 A43 2.08250 -0.00164 -0.00030 -0.04382 -0.04467 2.03783 A44 2.20971 -0.00025 0.00003 -0.00304 -0.00415 2.20556 A45 1.92479 0.00157 -0.00024 0.02204 0.02090 1.94569 A46 1.61561 0.00010 0.00009 0.02548 0.02549 1.64111 A47 1.82214 -0.00006 -0.00002 0.00724 0.00723 1.82936 A48 1.29066 0.00012 -0.00004 -0.01236 -0.01238 1.27828 A49 1.62652 0.00021 0.00008 0.01408 0.01403 1.64054 A50 1.79834 0.00037 0.00000 0.01538 0.01540 1.81374 A51 1.31729 0.00016 -0.00003 -0.00977 -0.01022 1.30707 A52 2.20993 -0.00012 -0.00015 -0.01315 -0.01304 2.19688 A53 2.32156 0.00011 0.00003 -0.00566 -0.00605 2.31551 A54 1.74037 0.00002 0.00011 0.01884 0.01910 1.75946 A55 2.29382 -0.00019 -0.00013 -0.03150 -0.03156 2.26226 A56 2.16969 -0.00041 0.00004 0.00933 0.00931 2.17900 A57 1.77078 0.00066 0.00008 0.02450 0.02458 1.79536 A58 1.62173 -0.00016 -0.00001 0.01011 0.01005 1.63177 A59 1.82747 -0.00036 0.00001 0.00967 0.00983 1.83730 A60 1.30093 -0.00004 -0.00006 -0.00418 -0.00442 1.29651 A61 1.64885 -0.00031 -0.00001 0.00223 0.00226 1.65110 A62 1.81193 0.00018 -0.00001 0.00946 0.00947 1.82139 A63 1.27717 0.00011 -0.00002 0.00069 0.00055 1.27772 A64 1.52015 -0.00008 -0.00021 -0.01156 -0.01189 1.50825 A65 1.80408 0.00006 -0.00007 -0.00026 -0.00079 1.80329 A66 1.23531 -0.00058 -0.00007 -0.02062 -0.02100 1.21431 A67 1.57197 0.00027 -0.00016 0.01337 0.01287 1.58484 A68 1.76947 0.00056 -0.00012 0.00248 0.00219 1.77166 A69 1.26012 -0.00047 0.00000 -0.01338 -0.01346 1.24666 A70 2.23906 0.00046 -0.00003 0.00715 0.00705 2.24611 A71 2.19554 -0.00079 -0.00002 -0.00351 -0.00376 2.19178 A72 1.79860 0.00046 0.00005 0.00313 0.00324 1.80184 A73 2.24572 0.00051 -0.00007 0.00026 0.00017 2.24589 A74 2.25854 -0.00044 0.00000 -0.00006 -0.00046 2.25808 A75 1.76487 -0.00005 0.00007 -0.00021 0.00028 1.76515 A76 1.80489 -0.00105 -0.00038 -0.04691 -0.04708 1.75781 A77 2.17667 0.00136 0.00001 0.03900 0.03864 2.21530 A78 1.81610 0.00058 -0.00002 0.01508 0.01513 1.83123 A79 1.87070 -0.00036 -0.00027 -0.00781 -0.00810 1.86261 A80 2.15441 -0.00017 -0.00013 -0.02167 -0.02137 2.13303 A81 1.85750 0.00101 0.00017 0.03876 0.03893 1.89643 A82 2.37401 0.00007 -0.00003 -0.01363 -0.01369 2.36032 A83 2.43633 -0.00058 -0.00005 -0.02865 -0.02872 2.40761 A84 1.59928 -0.00019 -0.00002 -0.01851 -0.01859 1.58069 A85 1.55004 -0.00022 -0.00005 -0.00020 -0.00055 1.54949 A86 2.43448 -0.00008 0.00004 -0.00889 -0.00905 2.42543 A87 1.59740 -0.00079 -0.00003 -0.02920 -0.02956 1.56784 D1 1.42718 0.00074 0.00018 0.12100 0.12116 1.54834 D2 -3.11067 0.00116 0.00026 0.12572 0.12588 -2.98479 D3 -0.35860 -0.00151 0.00057 0.09784 0.09818 -0.26042 D4 1.45796 -0.00086 0.00064 0.10530 0.10631 1.56426 D5 2.09475 -0.00199 0.00042 -0.02234 -0.02183 2.07292 D6 -2.11047 -0.00195 0.00040 -0.02329 -0.02269 -2.13316 D7 -0.01097 -0.00184 0.00047 -0.01538 -0.01478 -0.02575 D8 0.12746 -0.00056 0.00003 -0.01251 -0.01253 0.11493 D9 2.20543 -0.00052 0.00001 -0.01347 -0.01339 2.19204 D10 -1.97826 -0.00041 0.00008 -0.00555 -0.00548 -1.98374 D11 -2.18050 0.00030 -0.00001 -0.00128 -0.00122 -2.18172 D12 -0.10253 0.00035 -0.00002 -0.00224 -0.00208 -0.10461 D13 1.99697 0.00045 0.00005 0.00568 0.00583 2.00280 D14 2.05949 -0.00023 -0.00012 -0.00530 -0.00532 2.05417 D15 -2.14573 -0.00019 -0.00013 -0.00625 -0.00618 -2.15191 D16 -0.04624 -0.00008 -0.00006 0.00167 0.00173 -0.04450 D17 -1.25843 -0.00282 0.00051 0.00389 0.00445 -1.25398 D18 -3.09043 -0.00300 0.00040 -0.01913 -0.01843 -3.10886 D19 0.84413 0.00051 0.00004 0.01576 0.01565 0.85978 D20 -0.98787 0.00033 -0.00007 -0.00727 -0.00723 -0.99510 D21 2.37849 -0.00005 0.00019 0.03282 0.03274 2.41123 D22 0.54649 -0.00024 0.00007 0.00980 0.00986 0.55635 D23 -0.04106 0.00113 0.00047 0.03462 0.03521 -0.00585 D24 -1.87306 0.00094 0.00036 0.01160 0.01233 -1.86073 D25 3.10984 0.00351 -0.00059 0.01300 0.01250 3.12234 D26 1.26893 0.00398 -0.00065 0.01854 0.01792 1.28686 D27 0.99334 -0.00040 0.00003 -0.00526 -0.00526 0.98808 D28 -0.84757 0.00007 -0.00003 0.00028 0.00017 -0.84740 D29 -0.53233 0.00002 -0.00012 -0.02168 -0.02170 -0.55403 D30 -2.37324 0.00049 -0.00018 -0.01615 -0.01627 -2.38952 D31 1.85804 -0.00120 -0.00047 -0.02314 -0.02386 1.83419 D32 0.01713 -0.00073 -0.00052 -0.01760 -0.01843 -0.00130 D33 -1.30574 -0.00196 0.00136 0.01607 0.01638 -1.28936 D34 1.41426 -0.00264 -0.00046 -0.05538 -0.05564 1.35862 D35 1.80210 -0.00016 0.00085 0.03301 0.03250 1.83461 D36 -1.76108 -0.00084 -0.00098 -0.03843 -0.03951 -1.80060 D37 3.12647 -0.00057 0.00087 0.02857 0.02782 -3.12890 D38 -0.43672 -0.00125 -0.00095 -0.04288 -0.04419 -0.48092 D39 0.53689 0.00074 0.00104 0.03634 0.03616 0.57305 D40 -3.02630 0.00006 -0.00078 -0.03510 -0.03585 -3.06215 D41 -2.54090 -0.00709 0.00001 0.00557 0.00551 -2.53540 D42 -0.37309 -0.00404 0.00021 -0.00153 -0.00124 -0.37433 D43 1.70334 -0.00288 0.00014 0.00659 0.00672 1.71006 D44 1.53478 0.00028 -0.00004 -0.01261 -0.01280 1.52198 D45 -1.63657 0.00046 0.00000 0.01622 0.01628 -1.62029 D46 0.56172 -0.00012 0.00002 -0.01413 -0.01415 0.54757 D47 -2.60963 0.00006 0.00006 0.01471 0.01493 -2.59470 D48 2.58498 0.00018 -0.00012 -0.02273 -0.02314 2.56183 D49 -0.58637 0.00036 -0.00007 0.00611 0.00593 -0.58044 D50 1.63275 -0.00007 0.00007 -0.00496 -0.00505 1.62770 D51 -1.53959 -0.00002 -0.00007 0.00617 0.00605 -1.53354 D52 2.61780 0.00007 0.00004 -0.00527 -0.00550 2.61230 D53 -0.55454 0.00012 -0.00010 0.00587 0.00560 -0.54894 D54 0.58465 0.00005 0.00022 0.01232 0.01255 0.59720 D55 -2.58769 0.00011 0.00008 0.02346 0.02365 -2.56404 D56 1.76053 0.00025 0.00028 0.01808 0.01858 1.77911 D57 -1.67289 0.00010 -0.00013 0.00273 0.00285 -1.67005 D58 0.76283 0.00017 0.00031 0.02038 0.02088 0.78371 D59 -2.67059 0.00003 -0.00010 0.00503 0.00514 -2.66545 D60 2.74410 0.00056 0.00015 0.01144 0.01170 2.75580 D61 -0.68933 0.00041 -0.00026 -0.00391 -0.00403 -0.69336 D62 1.54098 -0.00033 0.00061 -0.01442 -0.01389 1.52709 D63 -1.62139 0.00105 0.00059 0.01487 0.01551 -1.60587 D64 -0.62773 -0.00086 0.00044 0.00424 0.00463 -0.62310 D65 2.49308 0.00053 0.00042 0.03352 0.03404 2.52712 D66 -2.72321 -0.00161 0.00045 -0.01090 -0.01053 -2.73374 D67 0.39761 -0.00023 0.00043 0.01839 0.01887 0.41648 D68 -1.70490 0.00019 0.00006 0.02444 0.02469 -1.68021 D69 -0.41189 0.00033 0.00004 0.01795 0.01828 -0.39361 D70 1.46041 0.00004 0.00002 0.00125 0.00151 1.46192 D71 2.75342 0.00019 0.00000 -0.00524 -0.00491 2.74852 D72 1.60253 -0.00010 -0.00006 -0.00806 -0.00809 1.59444 D73 0.27918 -0.00031 -0.00005 -0.00118 -0.00088 0.27830 D74 -1.56202 0.00004 -0.00003 0.01436 0.01435 -1.54767 D75 -2.88538 -0.00017 -0.00002 0.02124 0.02156 -2.86381 D76 -3.10418 0.00006 0.00013 -0.00382 -0.00393 -3.10811 D77 0.05663 -0.00127 0.00014 -0.03134 -0.03097 0.02567 D78 -1.65764 0.00011 -0.00010 -0.00577 -0.00602 -1.66366 D79 -0.35256 0.00003 -0.00016 -0.00766 -0.00811 -0.36067 D80 1.50740 0.00007 0.00001 -0.01422 -0.01445 1.49295 D81 2.81248 -0.00001 -0.00005 -0.01611 -0.01655 2.79593 D82 1.68183 -0.00014 0.00009 -0.00175 -0.00166 1.68017 D83 0.39455 -0.00018 0.00012 -0.00308 -0.00286 0.39168 D84 -1.48479 -0.00008 -0.00002 0.00719 0.00729 -1.47749 D85 -2.77207 -0.00013 0.00000 0.00587 0.00609 -2.76598 D86 -1.80935 0.00006 -0.00023 -0.01775 -0.01816 -1.82751 D87 -0.59706 -0.00057 -0.00035 -0.04226 -0.04315 -0.64021 D88 1.57551 0.00034 0.00010 -0.00591 -0.00620 1.56931 D89 2.78779 -0.00029 -0.00002 -0.03042 -0.03118 2.75661 D90 1.76003 -0.00067 0.00012 -0.01872 -0.01899 1.74104 D91 0.50611 -0.00021 0.00015 -0.00771 -0.00782 0.49829 D92 -1.64022 -0.00081 -0.00023 -0.03073 -0.03123 -1.67145 D93 -2.89413 -0.00036 -0.00020 -0.01972 -0.02007 -2.91420 D94 -1.79591 -0.00032 0.00006 -0.00309 -0.00296 -1.79888 D95 1.15039 -0.00017 0.00002 -0.00101 -0.00109 1.14930 D96 0.00448 0.00013 0.00005 0.00171 0.00150 0.00599 D97 2.95078 0.00028 0.00001 0.00380 0.00337 2.95416 D98 1.80403 -0.00012 -0.00002 0.00179 0.00140 1.80543 D99 -0.94267 -0.00048 -0.00001 -0.01310 -0.01331 -0.95598 D100 -0.09981 0.00007 -0.00004 0.00925 0.00910 -0.09071 D101 -2.84651 -0.00028 -0.00003 -0.00565 -0.00561 -2.85212 D102 -1.81376 0.00003 0.00006 0.00717 0.00722 -1.80654 D103 0.93543 0.00059 0.00008 0.03344 0.03349 0.96892 D104 0.05095 0.00062 -0.00002 0.00678 0.00665 0.05760 D105 2.80014 0.00118 0.00000 0.03305 0.03292 2.83306 D106 1.77968 -0.00026 -0.00003 -0.02748 -0.02745 1.75224 D107 -1.14776 -0.00036 -0.00002 -0.02746 -0.02739 -1.17515 D108 -0.00703 -0.00072 0.00001 -0.01974 -0.01966 -0.02669 D109 -2.93447 -0.00082 0.00002 -0.01972 -0.01961 -2.95408 D110 -2.37011 -0.00148 -0.00082 -0.06495 -0.06460 -2.43472 D111 -0.31123 -0.00077 -0.00119 -0.06210 -0.06333 -0.37456 D112 1.12928 -0.00063 0.00068 -0.00149 0.00005 1.12932 D113 -3.09503 0.00008 0.00030 0.00136 0.00132 -3.09371 D114 2.33347 0.00129 0.00084 0.03873 0.03999 2.37346 D115 0.16960 0.00033 0.00097 0.00807 0.00935 0.17894 D116 -1.19834 0.00005 -0.00086 -0.04026 -0.04176 -1.24010 D117 2.92097 -0.00091 -0.00073 -0.07093 -0.07241 2.84856 D118 -0.57518 -0.00023 -0.00005 -0.01720 -0.01720 -0.59237 D119 2.23624 -0.00008 -0.00005 -0.00447 -0.00472 2.23152 D120 -2.39468 -0.00014 0.00000 -0.01779 -0.01755 -2.41223 D121 0.41673 0.00001 -0.00001 -0.00506 -0.00507 0.41166 D122 0.19328 -0.00035 -0.00007 -0.02073 -0.02082 0.17246 D123 1.73833 -0.00020 0.00002 0.00123 0.00117 1.73950 D124 0.73636 -0.00017 0.00004 0.00110 0.00120 0.73757 D125 -2.26078 -0.00030 0.00007 0.00081 0.00114 -2.25964 D126 2.52789 0.00016 0.00002 0.01344 0.01349 2.54139 D127 -0.46925 0.00004 0.00005 0.01314 0.01343 -0.45582 D128 -0.12000 -0.00006 0.00003 -0.02364 -0.02365 -0.14365 D129 -1.68986 -0.00023 -0.00006 -0.03229 -0.03204 -1.72190 D130 -1.33255 -0.00086 -0.00014 -0.03891 -0.03897 -1.37152 D131 1.65036 -0.00076 -0.00019 -0.03930 -0.03953 1.61083 D132 1.19501 0.00084 0.00000 0.00960 0.00971 1.20471 D133 -1.64784 0.00067 0.00005 0.00869 0.00854 -1.63929 D134 -0.70363 0.00050 0.00001 0.02279 0.02301 -0.68062 D135 2.26983 0.00051 0.00000 0.02277 0.02290 2.29272 D136 -2.52673 0.00083 0.00000 0.01542 0.01549 -2.51124 D137 0.44672 0.00084 -0.00001 0.01540 0.01537 0.46210 D138 0.17533 0.00003 0.00009 -0.01192 -0.01162 0.16371 D139 1.72814 -0.00005 0.00007 -0.00492 -0.00482 1.72331 D140 0.62819 -0.00033 0.00000 -0.00079 -0.00076 0.62743 D141 -2.18935 -0.00056 -0.00001 -0.02102 -0.02104 -2.21039 D142 2.42756 -0.00005 -0.00001 0.00845 0.00848 2.43604 D143 -0.38998 -0.00028 -0.00002 -0.01177 -0.01180 -0.40178 D144 -0.18342 0.00022 0.00000 0.01325 0.01317 -0.17025 D145 -1.76375 0.00058 0.00001 0.01353 0.01345 -1.75030 D146 -0.04931 -0.00025 0.00033 0.00608 0.00626 -0.04305 D147 2.28643 -0.00001 0.00011 0.00080 0.00129 2.28773 D148 -1.88604 -0.00043 0.00032 -0.00102 -0.00085 -1.88689 D149 0.44970 -0.00019 0.00009 -0.00630 -0.00581 0.44389 D150 0.27651 0.00038 0.00016 0.04151 0.04137 0.31788 D151 1.70890 0.00010 -0.00007 0.02297 0.02241 1.73131 D152 0.09394 0.00084 -0.00023 0.02243 0.02146 0.11540 D153 -2.20196 -0.00048 -0.00002 -0.00551 -0.00561 -2.20758 D154 1.87316 0.00137 -0.00031 0.02154 0.02030 1.89346 D155 -0.42274 0.00005 -0.00009 -0.00639 -0.00678 -0.42952 D156 -0.23995 -0.00013 -0.00007 0.01947 0.01951 -0.22044 D157 -1.74732 -0.00013 0.00006 0.00892 0.00940 -1.73792 D158 -1.20075 -0.00082 -0.00003 -0.02130 -0.02117 -1.22192 D159 1.62763 -0.00030 -0.00002 0.00086 0.00088 1.62852 D160 1.31603 0.00002 0.00002 -0.00132 -0.00110 1.31493 D161 -1.65565 -0.00012 0.00004 -0.00135 -0.00107 -1.65672 D162 -0.40002 0.00008 0.00063 0.04016 0.04118 -0.35884 D163 1.65367 0.00005 0.00010 0.01451 0.01499 1.66866 D164 0.47249 0.00036 -0.00038 0.02059 0.01988 0.49237 D165 -1.69727 0.00000 -0.00006 0.01059 0.01034 -1.68692 Item Value Threshold Converged? Maximum Force 0.017294 0.000450 NO RMS Force 0.001547 0.000300 NO Maximum Displacement 0.454907 0.001800 NO RMS Displacement 0.075967 0.001200 NO Predicted change in Energy=-2.253857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.785819 1.263060 0.442348 2 16 0 0.949012 -0.329599 -1.685769 3 52 0 0.336141 -0.461049 6.440404 4 6 0 -0.804481 0.205966 -2.268571 5 48 0 3.173347 -0.340145 5.967372 6 6 0 -1.601639 -0.988501 -2.726046 7 48 0 -0.634453 2.152598 5.718206 8 8 0 -2.323814 -1.653963 -1.677824 9 48 0 -0.826211 -2.417729 4.593809 10 8 0 -1.682337 -1.435909 -3.868357 11 52 0 4.588525 0.729515 1.032270 12 52 0 0.170745 3.668155 0.744627 13 1 0 -1.320002 0.748845 -1.472695 14 52 0 0.232358 -1.257236 1.396710 15 1 0 -0.655098 0.857808 -3.133235 16 52 0 5.041754 1.866942 6.159649 17 1 0 -2.790997 -2.438952 -2.058084 18 52 0 4.972700 -2.457316 5.149471 19 48 0 4.652664 -1.892893 2.251452 20 48 0 4.918972 2.493494 3.281977 21 52 0 -3.247472 2.797179 4.655811 22 52 0 0.601463 4.768891 5.863494 23 52 0 0.380677 -5.049567 4.102343 24 52 0 -3.564422 -2.470386 3.539159 25 48 0 1.497321 4.763200 3.057345 26 48 0 -2.322782 2.724955 1.846687 27 48 0 -2.653961 -1.248064 0.998517 28 48 0 1.274437 -3.962518 1.560922 29 48 0 3.424106 4.223308 5.893830 30 48 0 3.230726 -4.503490 4.180190 31 52 0 4.323847 5.328627 3.263884 32 52 0 4.044438 -4.544285 1.244763 33 48 0 -4.249200 0.338868 3.571337 34 52 0 -4.347185 1.061192 0.636003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.786699 0.000000 3 Te 6.407090 8.150312 0.000000 4 C 3.895662 1.923857 8.808642 0.000000 5 Cd 5.917888 7.969840 2.878909 9.162539 0.000000 6 C 5.155882 2.832340 9.383869 1.507148 9.939637 7 Cd 5.872280 7.967905 2.880065 8.222341 4.557982 8 O 5.467471 3.530637 8.625777 2.473195 9.507572 9 Cd 6.132336 6.851628 2.930796 7.346871 4.711634 10 O 6.155868 3.593273 10.549652 2.454730 11.023608 11 Te 2.913390 4.664281 6.981985 6.344617 5.244248 12 Te 2.912785 4.742844 7.037014 4.692247 7.235963 13 H 3.684824 2.521283 8.174582 1.092656 8.759606 14 Te 3.110618 3.297845 5.107204 4.080476 5.511935 15 H 4.348229 2.465413 9.714757 1.093095 9.945508 16 Te 6.607065 9.117341 5.257486 10.390966 2.898128 17 H 6.395647 4.309949 9.269055 3.314535 10.216963 18 Te 6.793705 8.212050 5.210496 9.772218 2.896385 19 Cd 4.631598 5.626956 6.183030 7.390280 4.290392 20 Cd 4.403874 6.957653 6.301375 8.294533 4.276455 21 Te 6.740980 8.222096 5.161696 7.786505 7.265667 22 Te 6.563716 9.116291 5.268348 9.430135 5.720807 23 Te 7.430966 7.490217 5.150050 8.343487 5.784116 24 Te 7.221769 7.228688 5.260138 6.964902 7.472060 25 Cd 4.378632 6.981001 6.331367 7.377808 6.109129 26 Cd 4.581475 5.702034 6.190536 5.058250 7.522123 27 Cd 5.130957 4.585890 6.258932 4.025996 7.711767 28 Cd 5.368369 4.883135 6.078653 6.030189 6.012008 29 Cd 6.416051 9.181796 5.637152 10.032187 4.570930 30 Cd 7.022274 7.552289 5.461549 8.946977 4.531087 31 Te 5.561608 8.240394 7.714430 9.118633 6.384941 32 Te 6.282555 5.994436 7.577530 7.643325 6.382525 33 Cd 6.860478 7.423303 5.467794 6.781466 7.829193 34 Te 6.139381 5.947658 7.611953 4.660334 9.324465 6 7 8 9 10 6 C 0.000000 7 Cd 9.061310 0.000000 8 O 1.436365 8.487938 0.000000 9 Cd 7.498284 4.710512 6.493038 0.000000 10 O 1.229455 10.289685 2.292918 8.561844 0.000000 11 Te 7.442758 7.159794 7.797821 7.204795 8.247964 12 Te 6.072180 5.261344 6.357361 7.269671 7.124957 13 H 2.160689 7.358638 2.612126 6.861013 3.262458 14 Te 4.520274 5.572581 4.017980 3.562128 5.605257 15 H 2.114380 8.945664 3.348407 8.394381 2.618542 16 Te 11.456168 5.700508 11.316993 7.432581 12.517312 17 H 1.991119 9.284594 0.989477 6.936031 2.347831 18 Te 10.363548 7.281136 10.024792 5.825607 11.254067 19 Cd 8.044235 7.505863 8.010464 5.981651 8.820041 20 Cd 9.525702 6.073874 9.708706 7.671254 10.494988 21 Te 8.457656 2.893446 7.796201 5.749923 9.645213 22 Te 10.572673 2.897169 10.328687 7.436253 11.765382 23 Te 8.188329 7.450684 7.228743 2.936782 8.991474 24 Te 6.730623 5.891090 5.424257 2.934768 7.712566 25 Cd 8.725435 4.294168 8.843239 7.702289 9.823671 26 Cd 5.934618 4.262242 5.621130 6.019436 7.098217 27 Cd 3.879062 6.157790 2.727004 4.199394 4.966468 28 Cd 5.957742 7.636852 5.363424 3.999687 6.678573 29 Cd 11.257146 4.559670 11.176352 7.991159 12.385588 30 Cd 9.132524 7.849116 8.560902 4.580417 9.916015 31 Te 10.530753 6.379310 10.833672 9.396692 11.519638 32 Te 7.764606 9.314073 7.579585 6.281845 8.282629 33 Cd 6.959060 4.578762 5.935670 4.512331 8.067692 34 Te 4.800275 6.387827 4.101206 6.337537 5.798809 11 12 13 14 15 11 Te 0.000000 12 Te 5.313673 0.000000 13 H 6.417625 3.957426 0.000000 14 Te 4.801685 4.968751 3.829839 0.000000 15 H 6.698020 4.859823 1.792027 5.077538 0.000000 16 Te 5.271543 7.502903 9.998737 7.454955 10.946696 17 H 8.605046 7.343287 3.559292 4.740541 4.072670 18 Te 5.220615 8.943312 9.681460 6.163948 10.548241 19 Cd 2.892671 7.299546 7.518031 4.546839 8.045716 20 Cd 2.877846 5.510320 8.035889 6.291785 8.654517 21 Te 8.877394 5.266894 6.743101 6.258533 8.435093 22 Te 7.453451 5.253564 8.583267 7.510166 9.890230 23 Te 7.780046 9.344358 8.221615 4.660925 9.398058 24 Te 9.110126 7.709901 6.365497 4.525192 8.003867 25 Cd 5.470565 2.882289 6.676347 6.372086 7.629434 26 Cd 7.239560 2.884760 3.991100 4.752796 5.573780 27 Cd 7.507700 5.675618 3.445865 2.913671 5.049904 28 Cd 5.768693 7.753170 6.175022 2.903695 6.999555 29 Cd 6.098953 6.116113 9.425718 7.774813 10.462046 30 Cd 6.255986 9.377759 8.958307 5.222656 9.865563 31 Te 5.118787 5.133427 8.675403 7.974974 9.257497 32 Te 5.306049 9.093944 8.011181 5.035845 8.392563 33 Cd 9.203524 6.213724 5.847268 5.230766 7.624838 34 Te 8.950640 5.217256 3.702433 5.189027 5.280154 16 17 18 19 20 16 Te 0.000000 17 H 12.141822 0.000000 18 Te 4.441220 10.593592 0.000000 19 Cd 5.437072 8.618490 2.969766 0.000000 20 Cd 2.947649 10.596646 5.291592 4.513679 0.000000 21 Te 8.475737 8.526536 9.768554 9.496834 8.286763 22 Te 5.312739 11.234464 8.475589 8.592930 5.521099 23 Te 8.590474 7.404437 5.376144 5.624967 8.841205 24 Te 9.987274 5.650514 8.687677 8.337397 9.832305 25 Cd 5.529521 9.819789 8.281975 7.410076 4.112143 26 Cd 8.577541 6.490947 9.538783 8.375273 7.386246 27 Cd 9.775712 3.283261 8.766907 7.441264 8.750015 28 Cd 8.326077 5.652099 5.368469 4.021516 7.610832 29 Cd 2.870524 12.093228 6.898040 7.223863 3.471117 30 Cd 6.912342 8.912886 2.856713 3.543607 7.253603 31 Te 4.569913 11.801679 8.037248 7.299554 2.896977 32 Te 8.139691 7.878096 4.523699 2.900558 7.378712 33 Cd 9.765049 6.444611 9.764866 9.271787 9.422395 34 Te 10.923006 4.683036 10.936707 9.609036 9.742399 21 22 23 24 25 21 Te 0.000000 22 Te 4.490038 0.000000 23 Te 8.662633 9.977601 0.000000 24 Te 5.393942 8.669733 4.746910 0.000000 25 Cd 5.378976 2.945686 9.931229 8.841841 0.000000 26 Cd 2.958285 5.372488 8.534628 5.603366 4.495923 27 Cd 5.485622 8.394613 5.770111 2.962747 7.589941 28 Cd 8.701695 9.757178 2.905048 5.436399 8.855908 29 Cd 6.933721 2.875047 9.922606 9.959395 3.471258 30 Cd 9.772054 9.783843 2.902937 7.121691 9.494052 31 Te 8.103737 4.574649 11.133666 11.096178 2.889917 32 Te 10.895150 10.950890 4.673780 8.213408 9.818479 33 Cd 2.867549 6.957587 7.124112 2.891689 7.270585 34 Te 4.514630 8.097087 8.468150 4.638219 7.329803 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.076022 0.000000 28 Cd 7.598944 4.808000 0.000000 29 Cd 7.186874 9.531154 9.508045 0.000000 30 Cd 9.409417 7.439783 3.313651 8.895559 0.000000 31 Te 7.277722 9.852642 9.925943 2.991300 9.935042 32 Te 9.682234 7.469555 2.848037 9.943306 3.046395 33 Cd 3.518368 3.417974 7.283835 8.908563 8.931318 34 Te 2.886533 2.886363 7.595773 9.901348 10.047472 31 32 33 34 31 Te 0.000000 32 Te 10.081136 0.000000 33 Cd 9.924181 9.901645 0.000000 34 Te 10.015167 10.109960 3.024489 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.347585 -0.332009 2.984304 2 16 0 -1.872972 0.393579 4.503626 3 52 0 0.128707 0.220504 -3.395165 4 6 0 -3.058534 -1.107650 4.708518 5 48 0 2.180099 1.850472 -2.202224 6 6 0 -4.495518 -0.653386 4.723324 7 48 0 0.697882 -2.450736 -2.481221 8 8 0 -5.097711 -0.554468 3.423045 9 48 0 -2.460281 1.039134 -2.292191 10 8 0 -5.173550 -0.361834 5.706598 11 52 0 2.323747 1.807976 3.039883 12 52 0 0.631682 -3.219132 2.723290 13 1 0 -2.880404 -1.842790 3.920015 14 52 0 -1.988419 0.727773 1.224790 15 1 0 -2.836697 -1.543133 5.686270 16 52 0 4.928031 1.244643 -1.508691 17 1 0 -6.024405 -0.222280 3.522822 18 52 0 2.040987 4.615835 -1.352245 19 48 0 1.224601 3.938920 1.421707 20 48 0 4.302199 0.639129 1.307392 21 52 0 -1.218832 -4.568548 -2.019583 22 52 0 3.195038 -3.767238 -1.829591 23 52 0 -3.241842 3.854522 -1.996482 24 52 0 -4.874783 -0.602681 -1.996414 25 48 0 2.987401 -3.249469 1.062790 26 48 0 -1.444535 -3.980518 0.870871 27 48 0 -4.272980 -1.045580 0.870560 28 48 0 -2.731635 3.508575 0.842411 29 48 0 5.004366 -1.612219 -1.239577 30 48 0 -0.761009 5.162099 -1.246314 31 52 0 5.502056 -1.970042 1.688245 32 52 0 -1.091111 5.656006 1.741596 33 48 0 -3.741569 -3.245464 -1.690818 34 52 0 -4.311001 -3.912396 1.203743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0115510 0.0113015 0.0082569 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3310.2506634554 Hartrees. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12247 LenP2D= 30454. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.139119793 A.U. after 15 cycles Convg = 0.4351D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7538, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12247 LenP2D= 30454. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000640599 -0.001025063 -0.001242923 2 16 -0.002226844 0.000435401 0.000477360 3 52 -0.000279095 -0.000297329 0.000076093 4 6 -0.000909247 -0.000570773 0.001933789 5 48 0.000899489 -0.000044674 -0.000215330 6 6 -0.003646247 -0.006520294 0.005540347 7 48 -0.000475817 0.000555943 -0.000038458 8 8 0.003818987 0.002273866 0.002177651 9 48 -0.000158094 0.000490144 -0.000170930 10 8 0.000661812 0.000603369 -0.003601125 11 52 0.000410114 0.000540288 -0.000603449 12 52 0.000791040 0.000150391 -0.000245903 13 1 0.000696960 -0.000892952 -0.000263484 14 52 -0.000699126 0.001000579 -0.000991158 15 1 0.000577719 0.000211479 0.000956559 16 52 -0.000642179 0.000409034 -0.000251232 17 1 0.001619060 0.003621924 -0.000746874 18 52 -0.000888400 -0.000391355 -0.000706052 19 48 -0.000145187 0.001076175 0.000829320 20 48 -0.000021715 -0.000483078 -0.000016361 21 52 0.000295578 -0.000847632 -0.000806382 22 52 0.000612795 -0.000575323 -0.000142125 23 52 0.000323752 -0.000114261 0.000929840 24 52 0.000142441 0.000861159 0.000345279 25 48 -0.000534412 -0.000078562 -0.000032959 26 48 0.000122972 0.000772411 0.001630015 27 48 -0.000448641 0.001286510 -0.004767580 28 48 0.000159711 -0.000053720 -0.001776012 29 48 -0.000054366 0.000132409 -0.000151363 30 48 0.000203299 0.000047005 0.000219202 31 52 -0.000294969 -0.000365330 0.000694557 32 52 -0.000573272 -0.000372401 0.000499028 33 48 0.000431383 -0.000256512 -0.000142258 34 52 0.000871098 -0.001578829 0.000602919 ------------------------------------------------------------------- Cartesian Forces: Max 0.006520294 RMS 0.001427528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012676633 RMS 0.001791944 Search for a local minimum. Step number 67 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 65 64 67 66 DE= 3.83D-04 DEPred=-2.25D-03 R=-1.70D-01 Trust test=-1.70D-01 RLast= 4.09D-01 DXMaxT set to 2.87D-01 ITU= -1 0 -1 1 0 0 -1 0 0 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 0 0 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.57774. Iteration 1 RMS(Cart)= 0.04351844 RMS(Int)= 0.00076230 Iteration 2 RMS(Cart)= 0.00127623 RMS(Int)= 0.00007080 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00007080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.26610 -0.00465 -0.03184 0.00000 -0.03184 5.23426 R2 12.10765 -0.00167 -0.00950 0.00000 -0.00944 12.09821 R3 5.50551 0.00005 0.00309 0.00000 0.00309 5.50860 R4 5.50437 0.00013 -0.00875 0.00000 -0.00873 5.49564 R5 5.87822 -0.00226 0.00397 0.00000 0.00389 5.88210 R6 3.63556 -0.00475 -0.01690 0.00000 -0.01690 3.61867 R7 5.44035 0.00043 0.00297 0.00000 0.00297 5.44332 R8 5.44253 0.00017 -0.00792 0.00000 -0.00791 5.43462 R9 5.53840 0.00090 -0.00837 0.00000 -0.00834 5.53007 R10 2.84810 -0.00231 0.00812 0.00000 0.00812 2.85622 R11 2.06482 -0.00096 -0.00211 0.00000 -0.00211 2.06271 R12 2.06565 -0.00055 -0.00040 0.00000 -0.00040 2.06525 R13 5.47667 0.00017 -0.00721 0.00000 -0.00722 5.46945 R14 5.47337 -0.00051 -0.01057 0.00000 -0.01056 5.46281 R15 2.71434 -0.00443 -0.01875 0.00000 -0.01875 2.69559 R16 2.32333 0.00308 0.00523 0.00000 0.00523 2.32857 R17 5.46782 -0.00028 -0.00302 0.00000 -0.00307 5.46475 R18 5.47486 -0.00006 -0.00199 0.00000 -0.00200 5.47286 R19 1.86984 -0.00335 -0.00254 0.00000 -0.00254 1.86730 R20 5.54971 0.00037 -0.02068 0.00000 -0.02063 5.52908 R21 5.54591 0.00027 -0.01796 0.00000 -0.01789 5.52801 R22 5.46636 -0.00008 -0.00554 0.00000 -0.00548 5.46088 R23 5.43834 0.00005 -0.00209 0.00000 -0.00216 5.43619 R24 5.44674 -0.00016 -0.00862 0.00000 -0.00860 5.43813 R25 5.45141 -0.00071 -0.00494 0.00000 -0.00491 5.44650 R26 5.50604 -0.00064 -0.02330 0.00000 -0.02336 5.48268 R27 5.48719 -0.00061 -0.01534 0.00000 -0.01543 5.47175 R28 5.57025 0.00037 -0.00913 0.00000 -0.00922 5.56103 R29 5.42450 -0.00024 -0.00786 0.00000 -0.00787 5.41663 R30 5.61204 -0.00089 -0.00821 0.00000 -0.00818 5.60386 R31 5.39840 -0.00036 -0.01106 0.00000 -0.01103 5.38737 R32 5.48126 0.00078 0.01120 0.00000 0.01128 5.49254 R33 5.47449 -0.00037 0.00939 0.00000 0.00938 5.48388 R34 5.59035 -0.00162 -0.02347 0.00000 -0.02345 5.56690 R35 5.41888 -0.00032 -0.01068 0.00000 -0.01073 5.40815 R36 5.56654 0.00022 -0.00776 0.00000 -0.00775 5.55879 R37 5.43305 -0.00037 -0.01066 0.00000 -0.01067 5.42238 R38 5.48974 0.00061 0.02690 0.00000 0.02696 5.51671 R39 5.48576 -0.00011 -0.02369 0.00000 -0.02365 5.46210 R40 5.59878 0.00129 -0.00762 0.00000 -0.00773 5.59105 R41 5.46450 -0.00070 -0.01158 0.00000 -0.01161 5.45289 R42 5.46115 -0.00034 -0.01101 0.00000 -0.01100 5.45015 R43 5.45476 0.00066 0.01174 0.00000 0.01175 5.46651 R44 5.45444 -0.00199 -0.02521 0.00000 -0.02520 5.42924 R45 5.38201 -0.00083 -0.00797 0.00000 -0.00802 5.37399 A1 2.08654 -0.00655 -0.00584 0.00000 -0.00581 2.08073 A2 1.91649 0.00146 0.00762 0.00000 0.00760 1.92409 A3 1.96563 0.00104 -0.00642 0.00000 -0.00635 1.95928 A4 1.18238 -0.00731 -0.01686 0.00000 -0.01692 1.16546 A5 1.54962 0.00074 -0.00387 0.00000 -0.00388 1.54574 A6 1.57038 0.00029 -0.00453 0.00000 -0.00455 1.56583 A7 0.90429 0.00077 0.01122 0.00000 0.01128 0.91557 A8 2.29644 -0.00035 0.00626 0.00000 0.00631 2.30275 A9 1.84411 0.00088 -0.00292 0.00000 -0.00292 1.84119 A10 1.93934 0.00051 -0.00137 0.00000 -0.00135 1.93798 A11 1.92403 -0.01268 -0.02690 0.00000 -0.02690 1.89713 A12 1.17222 -0.00012 0.00083 0.00000 0.00084 1.17306 A13 1.15633 0.00001 -0.00081 0.00000 -0.00080 1.15553 A14 1.24459 -0.00071 0.00897 0.00000 0.00903 1.25362 A15 1.82638 -0.00016 0.00040 0.00000 0.00039 1.82677 A16 1.89164 -0.00022 0.00854 0.00000 0.00858 1.90022 A17 1.89043 -0.00053 0.00098 0.00000 0.00104 1.89148 A18 1.93201 -0.00449 0.00683 0.00000 0.00684 1.93884 A19 1.92590 0.00025 0.00710 0.00000 0.00710 1.93299 A20 1.85571 0.00166 -0.00463 0.00000 -0.00463 1.85108 A21 1.94476 -0.00182 -0.00473 0.00000 -0.00471 1.94006 A22 1.88051 0.00501 -0.00014 0.00000 -0.00014 1.88037 A23 1.92236 -0.00033 -0.00475 0.00000 -0.00475 1.91761 A24 2.28688 -0.00005 -0.00327 0.00000 -0.00325 2.28363 A25 2.24970 -0.00023 -0.00443 0.00000 -0.00438 2.24532 A26 1.74660 0.00028 0.00755 0.00000 0.00754 1.75414 A27 1.99500 -0.00809 0.00224 0.00000 0.00227 1.99727 A28 2.22075 0.00171 -0.01069 0.00000 -0.01066 2.21009 A29 2.06741 0.00638 0.00837 0.00000 0.00840 2.07580 A30 2.21252 -0.00009 0.00278 0.00000 0.00280 2.21533 A31 2.29585 0.00001 0.00048 0.00000 0.00050 2.29635 A32 1.77469 0.00008 -0.00336 0.00000 -0.00340 1.77130 A33 1.90126 -0.00386 -0.01073 0.00000 -0.01073 1.89054 A34 2.14214 -0.00019 -0.00257 0.00000 -0.00254 2.13960 A35 2.22489 0.00056 -0.00076 0.00000 -0.00088 2.22401 A36 1.88306 -0.00034 0.00511 0.00000 0.00521 1.88827 A37 1.84699 -0.00076 0.00743 0.00000 0.00749 1.85448 A38 1.72794 -0.00026 0.00018 0.00000 0.00017 1.72811 A39 1.79636 -0.00040 -0.01412 0.00000 -0.01409 1.78228 A40 1.71305 -0.00005 0.00390 0.00000 0.00390 1.71695 A41 1.82240 -0.00012 -0.00115 0.00000 -0.00112 1.82128 A42 1.78802 -0.00022 0.00208 0.00000 0.00206 1.79008 A43 2.03783 -0.00080 0.02581 0.00000 0.02594 2.06377 A44 2.20556 -0.00006 0.00240 0.00000 0.00267 2.20823 A45 1.94569 0.00067 -0.01208 0.00000 -0.01187 1.93382 A46 1.64111 0.00041 -0.01473 0.00000 -0.01471 1.62640 A47 1.82936 0.00034 -0.00417 0.00000 -0.00417 1.82519 A48 1.27828 0.00001 0.00715 0.00000 0.00715 1.28543 A49 1.64054 -0.00023 -0.00810 0.00000 -0.00807 1.63247 A50 1.81374 0.00020 -0.00890 0.00000 -0.00890 1.80484 A51 1.30707 0.00022 0.00591 0.00000 0.00601 1.31308 A52 2.19688 0.00096 0.00754 0.00000 0.00747 2.20436 A53 2.31551 -0.00038 0.00350 0.00000 0.00360 2.31911 A54 1.75946 -0.00053 -0.01103 0.00000 -0.01107 1.74840 A55 2.26226 -0.00019 0.01823 0.00000 0.01821 2.28048 A56 2.17900 0.00061 -0.00538 0.00000 -0.00537 2.17364 A57 1.79536 -0.00049 -0.01420 0.00000 -0.01420 1.78116 A58 1.63177 -0.00017 -0.00580 0.00000 -0.00579 1.62598 A59 1.83730 0.00027 -0.00568 0.00000 -0.00571 1.83158 A60 1.29651 -0.00051 0.00255 0.00000 0.00260 1.29911 A61 1.65110 0.00028 -0.00130 0.00000 -0.00131 1.64979 A62 1.82139 0.00035 -0.00547 0.00000 -0.00547 1.81592 A63 1.27772 -0.00019 -0.00032 0.00000 -0.00029 1.27743 A64 1.50825 0.00031 0.00687 0.00000 0.00690 1.51515 A65 1.80329 -0.00012 0.00046 0.00000 0.00057 1.80386 A66 1.21431 0.00028 0.01213 0.00000 0.01221 1.22652 A67 1.58484 0.00093 -0.00744 0.00000 -0.00735 1.57748 A68 1.77166 -0.00020 -0.00127 0.00000 -0.00123 1.77044 A69 1.24666 0.00067 0.00777 0.00000 0.00779 1.25445 A70 2.24611 -0.00032 -0.00407 0.00000 -0.00405 2.24206 A71 2.19178 0.00056 0.00217 0.00000 0.00223 2.19401 A72 1.80184 -0.00030 -0.00187 0.00000 -0.00188 1.79995 A73 2.24589 0.00079 -0.00010 0.00000 -0.00009 2.24580 A74 2.25808 -0.00161 0.00027 0.00000 0.00037 2.25844 A75 1.76515 0.00084 -0.00016 0.00000 -0.00027 1.76488 A76 1.75781 -0.00135 0.02720 0.00000 0.02716 1.78497 A77 2.21530 0.00034 -0.02232 0.00000 -0.02224 2.19306 A78 1.83123 -0.00065 -0.00874 0.00000 -0.00876 1.82247 A79 1.86261 -0.00058 0.00468 0.00000 0.00469 1.86729 A80 2.13303 0.00005 0.01235 0.00000 0.01224 2.14528 A81 1.89643 -0.00050 -0.02249 0.00000 -0.02249 1.87393 A82 2.36032 -0.00043 0.00791 0.00000 0.00792 2.36824 A83 2.40761 0.00008 0.01659 0.00000 0.01660 2.42421 A84 1.58069 -0.00016 0.01074 0.00000 0.01076 1.59144 A85 1.54949 0.00043 0.00032 0.00000 0.00039 1.54988 A86 2.42543 0.00000 0.00523 0.00000 0.00528 2.43071 A87 1.56784 0.00049 0.01708 0.00000 0.01716 1.58500 D1 1.54834 -0.00499 -0.07000 0.00000 -0.06999 1.47835 D2 -2.98479 -0.00621 -0.07272 0.00000 -0.07270 -3.05749 D3 -0.26042 -0.00237 -0.05672 0.00000 -0.05666 -0.31709 D4 1.56426 -0.00450 -0.06142 0.00000 -0.06151 1.50276 D5 2.07292 0.00059 0.01261 0.00000 0.01259 2.08551 D6 -2.13316 0.00046 0.01311 0.00000 0.01306 -2.12010 D7 -0.02575 0.00029 0.00854 0.00000 0.00851 -0.01725 D8 0.11493 -0.00020 0.00724 0.00000 0.00725 0.12218 D9 2.19204 -0.00033 0.00774 0.00000 0.00772 2.19976 D10 -1.98374 -0.00050 0.00317 0.00000 0.00317 -1.98057 D11 -2.18172 0.00017 0.00070 0.00000 0.00069 -2.18103 D12 -0.10461 0.00005 0.00120 0.00000 0.00116 -0.10345 D13 2.00280 -0.00012 -0.00337 0.00000 -0.00340 1.99940 D14 2.05417 0.00007 0.00307 0.00000 0.00305 2.05722 D15 -2.15191 -0.00005 0.00357 0.00000 0.00352 -2.14839 D16 -0.04450 -0.00022 -0.00100 0.00000 -0.00103 -0.04554 D17 -1.25398 0.00590 -0.00257 0.00000 -0.00258 -1.25656 D18 -3.10886 0.00660 0.01065 0.00000 0.01058 -3.09829 D19 0.85978 -0.00060 -0.00904 0.00000 -0.00900 0.85078 D20 -0.99510 0.00011 0.00418 0.00000 0.00415 -0.99095 D21 2.41123 0.00047 -0.01892 0.00000 -0.01885 2.39238 D22 0.55635 0.00118 -0.00570 0.00000 -0.00570 0.55065 D23 -0.00585 -0.00148 -0.02034 0.00000 -0.02037 -0.02622 D24 -1.86073 -0.00077 -0.00712 0.00000 -0.00722 -1.86795 D25 3.12234 -0.00673 -0.00722 0.00000 -0.00724 3.11510 D26 1.28686 -0.00645 -0.01036 0.00000 -0.01037 1.27649 D27 0.98808 0.00016 0.00304 0.00000 0.00304 0.99112 D28 -0.84740 0.00044 -0.00010 0.00000 -0.00008 -0.84748 D29 -0.55403 -0.00111 0.01254 0.00000 0.01251 -0.54152 D30 -2.38952 -0.00083 0.00940 0.00000 0.00939 -2.38013 D31 1.83419 0.00100 0.01378 0.00000 0.01385 1.84803 D32 -0.00130 0.00128 0.01065 0.00000 0.01073 0.00943 D33 -1.28936 0.00116 -0.00946 0.00000 -0.00921 -1.29857 D34 1.35862 0.00085 0.03214 0.00000 0.03209 1.39072 D35 1.83461 0.00056 -0.01878 0.00000 -0.01845 1.81615 D36 -1.80060 0.00025 0.02283 0.00000 0.02285 -1.77774 D37 -3.12890 0.00117 -0.01607 0.00000 -0.01568 3.13860 D38 -0.48092 0.00087 0.02553 0.00000 0.02562 -0.45529 D39 0.57305 0.00011 -0.02089 0.00000 -0.02060 0.55245 D40 -3.06215 -0.00019 0.02071 0.00000 0.02071 -3.04144 D41 -2.53540 0.00716 -0.00318 0.00000 -0.00316 -2.53856 D42 -0.37433 0.00186 0.00072 0.00000 0.00070 -0.37364 D43 1.71006 0.00258 -0.00388 0.00000 -0.00388 1.70618 D44 1.52198 -0.00016 0.00739 0.00000 0.00743 1.52941 D45 -1.62029 0.00003 -0.00940 0.00000 -0.00942 -1.62971 D46 0.54757 -0.00021 0.00817 0.00000 0.00818 0.55575 D47 -2.59470 -0.00001 -0.00862 0.00000 -0.00866 -2.60336 D48 2.56183 -0.00099 0.01337 0.00000 0.01345 2.57528 D49 -0.58044 -0.00080 -0.00343 0.00000 -0.00340 -0.58384 D50 1.62770 -0.00009 0.00292 0.00000 0.00295 1.63065 D51 -1.53354 0.00013 -0.00350 0.00000 -0.00348 -1.53702 D52 2.61230 -0.00013 0.00318 0.00000 0.00324 2.61554 D53 -0.54894 0.00010 -0.00323 0.00000 -0.00319 -0.55213 D54 0.59720 0.00044 -0.00725 0.00000 -0.00725 0.58995 D55 -2.56404 0.00066 -0.01366 0.00000 -0.01369 -2.57773 D56 1.77911 0.00031 -0.01073 0.00000 -0.01079 1.76832 D57 -1.67005 0.00039 -0.00164 0.00000 -0.00171 -1.67175 D58 0.78371 0.00077 -0.01206 0.00000 -0.01211 0.77160 D59 -2.66545 0.00085 -0.00297 0.00000 -0.00302 -2.66847 D60 2.75580 0.00020 -0.00676 0.00000 -0.00679 2.74901 D61 -0.69336 0.00028 0.00233 0.00000 0.00229 -0.69106 D62 1.52709 -0.00292 0.00802 0.00000 0.00804 1.53514 D63 -1.60587 -0.00276 -0.00896 0.00000 -0.00898 -1.61485 D64 -0.62310 0.00127 -0.00268 0.00000 -0.00267 -0.62577 D65 2.52712 0.00144 -0.01966 0.00000 -0.01969 2.50743 D66 -2.73374 -0.00047 0.00608 0.00000 0.00610 -2.72763 D67 0.41648 -0.00031 -0.01090 0.00000 -0.01092 0.40557 D68 -1.68021 0.00002 -0.01427 0.00000 -0.01432 -1.69452 D69 -0.39361 0.00013 -0.01056 0.00000 -0.01063 -0.40424 D70 1.46192 -0.00014 -0.00087 0.00000 -0.00093 1.46099 D71 2.74852 -0.00003 0.00283 0.00000 0.00275 2.75127 D72 1.59444 0.00055 0.00468 0.00000 0.00467 1.59911 D73 0.27830 0.00037 0.00051 0.00000 0.00042 0.27872 D74 -1.54767 0.00070 -0.00829 0.00000 -0.00829 -1.55597 D75 -2.86381 0.00052 -0.01246 0.00000 -0.01254 -2.87636 D76 -3.10811 -0.00072 0.00227 0.00000 0.00233 -3.10579 D77 0.02567 -0.00088 0.01789 0.00000 0.01783 0.04350 D78 -1.66366 -0.00031 0.00348 0.00000 0.00351 -1.66014 D79 -0.36067 -0.00088 0.00469 0.00000 0.00476 -0.35592 D80 1.49295 -0.00048 0.00835 0.00000 0.00841 1.50136 D81 2.79593 -0.00105 0.00956 0.00000 0.00965 2.80558 D82 1.68017 -0.00008 0.00096 0.00000 0.00096 1.68113 D83 0.39168 0.00004 0.00165 0.00000 0.00163 0.39331 D84 -1.47749 0.00010 -0.00421 0.00000 -0.00424 -1.48174 D85 -2.76598 0.00022 -0.00352 0.00000 -0.00357 -2.76955 D86 -1.82751 -0.00070 0.01049 0.00000 0.01054 -1.81697 D87 -0.64021 -0.00030 0.02493 0.00000 0.02506 -0.61515 D88 1.56931 -0.00090 0.00358 0.00000 0.00368 1.57298 D89 2.75661 -0.00051 0.01802 0.00000 0.01820 2.77481 D90 1.74104 0.00031 0.01097 0.00000 0.01107 1.75211 D91 0.49829 -0.00058 0.00452 0.00000 0.00458 0.50287 D92 -1.67145 0.00037 0.01805 0.00000 0.01812 -1.65334 D93 -2.91420 -0.00052 0.01159 0.00000 0.01163 -2.90257 D94 -1.79888 0.00057 0.00171 0.00000 0.00169 -1.79718 D95 1.14930 0.00097 0.00063 0.00000 0.00065 1.14995 D96 0.00599 -0.00008 -0.00087 0.00000 -0.00081 0.00518 D97 2.95416 0.00033 -0.00195 0.00000 -0.00185 2.95231 D98 1.80543 -0.00087 -0.00081 0.00000 -0.00072 1.80471 D99 -0.95598 -0.00054 0.00769 0.00000 0.00774 -0.94824 D100 -0.09071 0.00011 -0.00526 0.00000 -0.00523 -0.09594 D101 -2.85212 0.00043 0.00324 0.00000 0.00323 -2.84890 D102 -1.80654 0.00049 -0.00417 0.00000 -0.00417 -1.81071 D103 0.96892 0.00022 -0.01935 0.00000 -0.01935 0.94958 D104 0.05760 0.00030 -0.00384 0.00000 -0.00382 0.05378 D105 2.83306 0.00004 -0.01902 0.00000 -0.01899 2.81407 D106 1.75224 -0.00051 0.01586 0.00000 0.01584 1.76808 D107 -1.17515 -0.00078 0.01583 0.00000 0.01581 -1.15934 D108 -0.02669 -0.00035 0.01136 0.00000 0.01134 -0.01535 D109 -2.95408 -0.00062 0.01133 0.00000 0.01131 -2.94277 D110 -2.43472 0.00042 0.03732 0.00000 0.03706 -2.39766 D111 -0.37456 -0.00156 0.03659 0.00000 0.03661 -0.33795 D112 1.12932 0.00082 -0.00003 0.00000 -0.00024 1.12909 D113 -3.09371 -0.00116 -0.00076 0.00000 -0.00068 -3.09439 D114 2.37346 -0.00069 -0.02311 0.00000 -0.02321 2.35026 D115 0.17894 0.00057 -0.00540 0.00000 -0.00548 0.17347 D116 -1.24010 -0.00132 0.02413 0.00000 0.02429 -1.21581 D117 2.84856 -0.00006 0.04184 0.00000 0.04202 2.89059 D118 -0.59237 0.00014 0.00993 0.00000 0.00993 -0.58245 D119 2.23152 0.00005 0.00272 0.00000 0.00277 2.23429 D120 -2.41223 -0.00009 0.01014 0.00000 0.01008 -2.40215 D121 0.41166 -0.00018 0.00293 0.00000 0.00293 0.41459 D122 0.17246 -0.00009 0.01203 0.00000 0.01203 0.18449 D123 1.73950 0.00025 -0.00067 0.00000 -0.00066 1.73884 D124 0.73757 -0.00007 -0.00070 0.00000 -0.00071 0.73686 D125 -2.25964 -0.00034 -0.00066 0.00000 -0.00072 -2.26036 D126 2.54139 0.00019 -0.00780 0.00000 -0.00781 2.53358 D127 -0.45582 -0.00007 -0.00776 0.00000 -0.00782 -0.46363 D128 -0.14365 0.00025 0.01367 0.00000 0.01368 -0.12997 D129 -1.72190 0.00049 0.01851 0.00000 0.01844 -1.70346 D130 -1.37152 0.00030 0.02251 0.00000 0.02249 -1.34902 D131 1.61083 0.00076 0.02284 0.00000 0.02285 1.63368 D132 1.20471 -0.00047 -0.00561 0.00000 -0.00563 1.19908 D133 -1.63929 -0.00020 -0.00494 0.00000 -0.00489 -1.64418 D134 -0.68062 0.00029 -0.01329 0.00000 -0.01334 -0.69396 D135 2.29272 0.00024 -0.01323 0.00000 -0.01326 2.27946 D136 -2.51124 -0.00005 -0.00895 0.00000 -0.00897 -2.52021 D137 0.46210 -0.00009 -0.00888 0.00000 -0.00888 0.45322 D138 0.16371 0.00026 0.00672 0.00000 0.00667 0.17037 D139 1.72331 -0.00014 0.00279 0.00000 0.00278 1.72609 D140 0.62743 -0.00024 0.00044 0.00000 0.00043 0.62786 D141 -2.21039 -0.00018 0.01215 0.00000 0.01216 -2.19823 D142 2.43604 0.00004 -0.00490 0.00000 -0.00491 2.43113 D143 -0.40178 0.00011 0.00682 0.00000 0.00682 -0.39496 D144 -0.17025 0.00004 -0.00761 0.00000 -0.00759 -0.17784 D145 -1.75030 -0.00011 -0.00777 0.00000 -0.00775 -1.75805 D146 -0.04305 -0.00015 -0.00362 0.00000 -0.00358 -0.04663 D147 2.28773 -0.00090 -0.00075 0.00000 -0.00084 2.28689 D148 -1.88689 0.00015 0.00049 0.00000 0.00052 -1.88637 D149 0.44389 -0.00059 0.00336 0.00000 0.00326 0.44715 D150 0.31788 -0.00025 -0.02390 0.00000 -0.02383 0.29405 D151 1.73131 0.00023 -0.01294 0.00000 -0.01283 1.71848 D152 0.11540 0.00029 -0.01240 0.00000 -0.01222 0.10317 D153 -2.20758 0.00096 0.00324 0.00000 0.00327 -2.20431 D154 1.89346 -0.00027 -0.01173 0.00000 -0.01151 1.88195 D155 -0.42952 0.00039 0.00392 0.00000 0.00399 -0.42553 D156 -0.22044 0.00048 -0.01127 0.00000 -0.01130 -0.23174 D157 -1.73792 -0.00074 -0.00543 0.00000 -0.00553 -1.74345 D158 -1.22192 0.00075 0.01223 0.00000 0.01220 -1.20973 D159 1.62852 0.00049 -0.00051 0.00000 -0.00052 1.62799 D160 1.31493 -0.00040 0.00063 0.00000 0.00058 1.31551 D161 -1.65672 -0.00070 0.00062 0.00000 0.00056 -1.65616 D162 -0.35884 0.00083 -0.02379 0.00000 -0.02389 -0.38273 D163 1.66866 -0.00148 -0.00866 0.00000 -0.00875 1.65990 D164 0.49237 -0.00091 -0.01148 0.00000 -0.01140 0.48096 D165 -1.68692 0.00040 -0.00598 0.00000 -0.00593 -1.69285 Item Value Threshold Converged? Maximum Force 0.012677 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.263614 0.001800 NO RMS Displacement 0.043738 0.001200 NO Predicted change in Energy=-5.139323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.813631 1.280061 0.411236 2 16 0 0.965872 -0.291428 -1.706261 3 52 0 0.322654 -0.461893 6.388646 4 6 0 -0.821996 0.214739 -2.169109 5 48 0 3.165089 -0.337931 5.938806 6 6 0 -1.624433 -0.981319 -2.627369 7 48 0 -0.643475 2.148609 5.665774 8 8 0 -2.278388 -1.690767 -1.576762 9 48 0 -0.842297 -2.418265 4.550379 10 8 0 -1.762026 -1.373603 -3.787352 11 52 0 4.608576 0.723644 1.024469 12 52 0 0.195544 3.676514 0.721466 13 1 0 -1.309732 0.719539 -1.333197 14 52 0 0.244433 -1.252268 1.313277 15 1 0 -0.732616 0.899930 -3.015817 16 52 0 5.023730 1.868578 6.170751 17 1 0 -2.745112 -2.467765 -1.970266 18 52 0 4.962510 -2.460467 5.150881 19 48 0 4.661560 -1.889809 2.256476 20 48 0 4.928270 2.466223 3.290887 21 52 0 -3.247671 2.801348 4.591193 22 52 0 0.584223 4.766302 5.832796 23 52 0 0.371401 -5.034329 4.056597 24 52 0 -3.572168 -2.465211 3.500152 25 48 0 1.505279 4.769396 3.039132 26 48 0 -2.298403 2.719453 1.803654 27 48 0 -2.634484 -1.283676 0.954886 28 48 0 1.286003 -3.947065 1.506350 29 48 0 3.399258 4.213010 5.886588 30 48 0 3.207085 -4.490311 4.188749 31 52 0 4.328776 5.305549 3.280784 32 52 0 4.053884 -4.554737 1.268154 33 48 0 -4.239071 0.342175 3.514211 34 52 0 -4.300903 1.026773 0.581839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.769850 0.000000 3 Te 6.402097 8.122211 0.000000 4 C 3.839221 1.914916 8.660440 0.000000 5 Cd 5.915942 7.955236 2.880478 9.052104 0.000000 6 C 5.115393 2.834444 9.238478 1.511444 9.835285 7 Cd 5.865315 7.930365 2.875877 8.071996 4.556599 8 O 5.433468 3.535554 8.468959 2.470406 9.377919 9 Cd 6.153379 6.851165 2.926385 7.216970 4.723840 10 O 6.120081 3.597703 10.427273 2.454627 10.952042 11 Te 2.915025 4.664392 6.967712 6.320525 5.230803 12 Te 2.908167 4.715064 7.018510 4.623278 7.221814 13 H 3.621136 2.517858 7.980433 1.091540 8.603737 14 Te 3.112676 3.249815 5.137137 3.926372 5.546328 15 H 4.286322 2.453392 9.560966 1.092881 9.844271 16 Te 6.619902 9.120261 5.251541 10.317992 2.894309 17 H 6.363952 4.310167 9.127218 3.306621 10.100499 18 Te 6.809642 8.227895 5.201405 9.705642 2.890797 19 Cd 4.643671 5.649444 6.159535 7.354203 4.267002 20 Cd 4.404582 6.948146 6.275481 8.242954 4.240703 21 Te 6.738185 8.183956 5.160116 7.633881 7.265991 22 Te 6.561908 9.086456 5.264163 9.312608 5.720604 23 Te 7.432376 7.487259 5.133030 8.230209 5.779582 24 Te 7.250882 7.240571 5.246553 6.847343 7.474154 25 Cd 4.379084 6.958567 6.323308 7.299786 6.103103 26 Cd 4.573784 5.660424 6.165473 4.923029 7.503121 27 Cd 5.162754 4.585720 6.240652 3.910206 7.705124 28 Cd 5.366611 4.877196 6.075465 5.939131 6.016933 29 Cd 6.410607 9.157657 5.618921 9.934758 4.557260 30 Cd 7.036228 7.576595 5.421036 8.876561 4.506298 31 Te 5.546605 8.216198 7.679271 9.063561 6.345716 32 Te 6.308558 6.046385 7.542737 7.637859 6.355029 33 Cd 6.866097 7.399069 5.451444 6.632706 7.820665 34 Te 6.122155 5.891687 7.570496 4.508871 9.289809 6 7 8 9 10 6 C 0.000000 7 Cd 8.918237 0.000000 8 O 1.426446 8.358713 0.000000 9 Cd 7.361836 4.705314 6.335099 0.000000 10 O 1.232225 10.149814 2.292145 8.453105 0.000000 11 Te 7.422481 7.152362 7.747648 7.212188 8.254492 12 Te 6.018507 5.242578 6.341127 7.272140 7.047354 13 H 2.160286 7.174380 2.609059 6.684368 3.257098 14 Te 4.369756 5.594513 3.861248 3.608235 5.482428 15 H 2.117860 8.771383 3.342455 8.262553 2.612261 16 Te 11.389772 5.696546 11.225588 7.443984 12.478863 17 H 1.974139 9.167164 0.988131 6.792788 2.337830 18 Te 10.299363 7.275697 9.913840 5.835937 11.238001 19 Cd 8.011929 7.488360 7.930713 5.986125 8.834974 20 Cd 9.478883 6.065090 9.639009 7.664462 10.469278 21 Te 8.309700 2.891820 7.691702 5.747334 9.478258 22 Te 10.463637 2.896111 10.236690 7.436233 11.651204 23 Te 8.067568 7.430614 7.066508 2.925863 8.915154 24 Te 6.598645 5.878307 5.296101 2.925299 7.587881 25 Cd 8.658813 4.287764 8.795243 7.710866 9.747440 26 Cd 5.812393 4.240356 5.556766 6.005072 6.949831 27 Cd 3.734190 6.159315 2.588778 4.174542 4.822664 28 Cd 5.861222 7.627644 5.225069 4.016592 6.628459 29 Cd 11.167184 4.544690 11.081148 7.984363 12.305861 30 Cd 9.061791 7.815605 8.436170 4.563074 9.900712 31 Te 10.481970 6.354347 10.779555 9.381321 11.474646 32 Te 7.758073 9.291883 7.509563 6.269777 8.336819 33 Cd 6.804923 4.562974 5.821954 4.497972 7.898891 34 Te 4.636264 6.362522 4.016858 6.291229 5.594419 11 12 13 14 15 11 Te 0.000000 12 Te 5.318468 0.000000 13 H 6.370634 3.902717 0.000000 14 Te 4.799310 4.964425 3.647914 0.000000 15 H 6.699501 4.747439 1.787964 4.932305 0.000000 16 Te 5.288425 7.501647 9.886469 7.495092 10.884246 17 H 8.557468 7.324278 3.553179 4.603962 4.060135 18 Te 5.224090 8.944619 9.565392 6.200580 10.508172 19 Cd 2.889773 7.299692 7.439810 4.561479 8.042191 20 Cd 2.876705 5.519549 7.959003 6.298923 8.618202 21 Te 8.874626 5.253230 6.571753 6.274657 8.234530 22 Te 7.460463 5.240649 8.444810 7.534234 9.745811 23 Te 7.765418 9.329138 8.061209 4.673962 9.298029 24 Te 9.122629 7.722534 6.214701 4.562904 7.864165 25 Cd 5.482465 2.877736 6.591122 6.389736 7.526176 26 Cd 7.231648 2.882163 3.849280 4.741418 5.384204 27 Cd 7.516388 5.715507 3.317101 2.901309 4.914440 28 Cd 5.752150 7.741066 6.047980 2.895528 6.929515 29 Cd 6.105597 6.101647 9.300765 7.793417 10.358653 30 Cd 6.257969 9.369549 8.833802 5.246957 9.822510 31 Te 5.114988 5.127131 8.608896 7.972321 9.201867 32 Te 5.313038 9.107093 7.959484 5.041850 8.427122 33 Cd 9.199195 6.211526 5.676337 5.242916 7.432872 34 Te 8.925616 5.220983 3.564948 5.137033 5.068717 16 17 18 19 20 16 Te 0.000000 17 H 12.059641 0.000000 18 Te 4.447979 10.493723 0.000000 19 Cd 5.438584 8.547407 2.965435 0.000000 20 Cd 2.942772 10.531132 5.266215 4.485103 0.000000 21 Te 8.472375 8.430235 9.767651 9.487560 8.285476 22 Te 5.312273 11.149169 8.477063 8.585951 5.533752 23 Te 8.588594 7.254170 5.375919 5.615507 8.809634 24 Te 9.990159 5.532586 8.692850 8.346981 9.829561 25 Cd 5.531842 9.774271 8.287511 7.410780 4.133383 26 Cd 8.567914 6.430339 9.526613 8.360109 7.382464 27 Cd 9.787247 3.157661 8.758169 7.435980 8.758646 28 Cd 8.339601 5.524950 5.386027 4.023602 7.588211 29 Cd 2.866359 12.004840 6.893498 7.212178 3.482356 30 Cd 6.903912 8.800727 2.850874 3.551308 7.222326 31 Te 4.543967 11.748951 8.013107 7.275516 2.901943 32 Te 8.138491 7.814676 4.504125 2.906526 7.358660 33 Cd 9.756362 6.340913 9.757181 9.262013 9.412842 34 Te 10.903823 4.598426 10.901734 9.572701 9.725667 21 22 23 24 25 21 Te 0.000000 22 Te 4.481744 0.000000 23 Te 8.647619 9.962558 0.000000 24 Te 5.388164 8.660923 4.739381 0.000000 25 Cd 5.373326 2.941583 9.921388 8.850567 0.000000 26 Cd 2.945877 5.360327 8.504396 5.601903 4.494070 27 Cd 5.503285 8.411677 5.720434 2.958657 7.623738 28 Cd 8.695490 9.753636 2.919316 5.456461 8.852920 29 Cd 6.917551 2.869399 9.901014 9.944571 3.464785 30 Cd 9.746493 9.760491 2.890419 7.108689 9.484721 31 Te 8.086454 4.563466 11.098459 11.084121 2.884093 32 Te 10.884267 10.943321 4.643933 8.216118 9.827065 33 Cd 2.861869 6.943551 7.103340 2.885546 7.267980 34 Te 4.509250 8.088330 8.404840 4.608857 7.331934 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.105898 0.000000 28 Cd 7.574881 4.771581 0.000000 29 Cd 7.166896 9.536314 9.499429 0.000000 30 Cd 9.379753 7.407044 3.343790 8.869463 0.000000 31 Te 7.265625 9.864820 9.900402 2.974535 9.901589 32 Te 9.672236 7.451996 2.843794 9.931357 3.041561 33 Cd 3.513353 3.430486 7.277056 8.885697 8.902425 34 Te 2.892751 2.873028 7.537063 9.878510 9.990891 31 32 33 34 31 Te 0.000000 32 Te 10.067348 0.000000 33 Cd 9.904422 9.889269 0.000000 34 Te 10.003179 10.071085 3.011861 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.362312 -0.345538 3.000693 2 16 0 -1.852557 0.362600 4.505672 3 52 0 0.121951 0.222368 -3.371634 4 6 0 -3.051851 -1.128766 4.572209 5 48 0 2.190668 1.837607 -2.184803 6 6 0 -4.491566 -0.668794 4.582658 7 48 0 0.674777 -2.450298 -2.465043 8 8 0 -5.061753 -0.485156 3.288088 9 48 0 -2.465804 1.048807 -2.283401 10 8 0 -5.188192 -0.456064 5.576558 11 52 0 2.337997 1.797400 3.043771 12 52 0 0.627153 -3.227920 2.719324 13 1 0 -2.863205 -1.814033 3.743788 14 52 0 -1.996818 0.733066 1.280266 15 1 0 -2.856164 -1.631915 5.522439 16 52 0 4.937594 1.209388 -1.523918 17 1 0 -5.986236 -0.154662 3.399925 18 52 0 2.068157 4.603803 -1.354229 19 48 0 1.257069 3.926921 1.416650 20 48 0 4.301341 0.635589 1.291369 21 52 0 -1.247433 -4.560926 -2.003541 22 52 0 3.163922 -3.788550 -1.832038 23 52 0 -3.219851 3.858689 -1.972516 24 52 0 -4.879161 -0.580617 -2.004004 25 48 0 2.976406 -3.272720 1.057887 26 48 0 -1.460886 -3.960290 0.872544 27 48 0 -4.294827 -0.989238 0.867448 28 48 0 -2.708929 3.511065 0.880644 29 48 0 4.979812 -1.643774 -1.252444 30 48 0 -0.729674 5.143643 -1.263691 31 52 0 5.487458 -1.987348 1.658245 32 52 0 -1.052181 5.666499 1.715185 33 48 0 -3.754599 -3.218588 -1.683314 34 52 0 -4.331891 -3.841982 1.206222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0116105 0.0113325 0.0082732 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3321.8736795825 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12262 LenP2D= 30557. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5019 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.140274874 A.U. after 14 cycles Convg = 0.5074D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7536, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12262 LenP2D= 30557. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000104768 -0.000760249 -0.000609916 2 16 -0.000770293 -0.000666072 0.000209036 3 52 -0.000057078 -0.000146500 0.000274147 4 6 -0.002425747 -0.001242125 -0.000614787 5 48 0.000469134 -0.000054115 0.000293670 6 6 0.001031709 0.001297849 -0.002306372 7 48 -0.000448487 0.000726533 0.000137517 8 8 0.000878903 -0.001934445 0.002171079 9 48 0.000081125 0.000619438 -0.000036339 10 8 0.000425403 -0.000156097 0.001316187 11 52 0.000460334 0.000728267 -0.000495057 12 52 0.000679507 0.000283323 -0.000753928 13 1 0.000646131 -0.000451554 0.000482014 14 52 0.000603103 0.000044141 0.001819690 15 1 -0.000241613 -0.000094597 0.000456047 16 52 -0.000265494 -0.000291247 -0.000031475 17 1 0.000208475 0.001738838 -0.000225726 18 52 -0.000346752 -0.000051863 -0.000202809 19 48 -0.000307617 0.000139439 0.000456041 20 48 -0.000187786 0.000246798 -0.000053247 21 52 0.000058209 -0.000365025 0.000032409 22 52 0.000110830 -0.000407102 0.000259132 23 52 -0.000231364 -0.000475510 0.000454616 24 52 0.000108908 0.000008294 0.000215870 25 48 -0.000606264 -0.000199538 -0.000010574 26 48 -0.000254484 0.000352862 0.000912569 27 48 -0.000607904 0.001200104 -0.003192881 28 48 0.000375131 -0.000468705 -0.000469603 29 48 0.000066098 0.000168628 0.000390141 30 48 0.000234464 -0.000191826 -0.000385019 31 52 0.000438224 0.000208527 -0.000325831 32 52 0.000003108 0.000030811 -0.000154852 33 48 0.000157347 -0.000423526 -0.000213175 34 52 -0.000180492 0.000586244 0.000201427 ------------------------------------------------------------------- Cartesian Forces: Max 0.003192881 RMS 0.000752727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003602318 RMS 0.000716651 Search for a local minimum. Step number 68 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 65 64 67 66 68 ITU= 0 -1 0 -1 1 0 0 -1 0 0 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 0 0 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00177 0.00268 0.00464 0.00760 Eigenvalues --- 0.00880 0.01074 0.01155 0.01283 0.01393 Eigenvalues --- 0.01473 0.01532 0.01718 0.01817 0.01922 Eigenvalues --- 0.02126 0.02374 0.02587 0.02753 0.03016 Eigenvalues --- 0.03862 0.04066 0.04196 0.04337 0.04652 Eigenvalues --- 0.04875 0.05075 0.05539 0.05776 0.05878 Eigenvalues --- 0.06015 0.06214 0.06299 0.06368 0.06441 Eigenvalues --- 0.06553 0.06610 0.06786 0.06838 0.06977 Eigenvalues --- 0.07009 0.07104 0.07172 0.07221 0.07292 Eigenvalues --- 0.07472 0.07577 0.07611 0.07649 0.07702 Eigenvalues --- 0.07732 0.07830 0.07883 0.07938 0.08103 Eigenvalues --- 0.08255 0.08365 0.08437 0.08706 0.08865 Eigenvalues --- 0.08892 0.08945 0.09117 0.09501 0.09823 Eigenvalues --- 0.10566 0.10653 0.11114 0.11190 0.11650 Eigenvalues --- 0.12136 0.12511 0.12944 0.13124 0.13570 Eigenvalues --- 0.13819 0.14594 0.14700 0.15446 0.16359 Eigenvalues --- 0.17102 0.17157 0.17616 0.19614 0.20673 Eigenvalues --- 0.22818 0.25008 0.27005 0.27676 0.33402 Eigenvalues --- 0.37368 0.38192 0.43386 0.55589 0.84156 Eigenvalues --- 1.14229 RFO step: Lambda=-4.53596649D-03 EMin= 5.11825276D-04 Quartic linear search produced a step of -0.00299. Iteration 1 RMS(Cart)= 0.17075850 RMS(Int)= 0.00661165 Iteration 2 RMS(Cart)= 0.01164098 RMS(Int)= 0.00165467 Iteration 3 RMS(Cart)= 0.00007401 RMS(Int)= 0.00165389 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00165389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.23426 -0.00022 -0.00007 0.05503 0.05496 5.28922 R2 12.09821 -0.00049 -0.00002 -0.03049 -0.03220 12.06601 R3 5.50860 0.00008 0.00001 -0.00915 -0.00909 5.49951 R4 5.49564 0.00072 -0.00002 0.01355 0.01308 5.50872 R5 5.88210 -0.00088 0.00001 0.01455 0.01800 5.90010 R6 3.61867 -0.00102 -0.00004 0.02024 0.02021 3.63887 R7 5.44332 0.00025 0.00001 -0.00444 -0.00465 5.43866 R8 5.43462 0.00036 -0.00002 0.01049 0.01053 5.44515 R9 5.53007 0.00055 -0.00002 0.02602 0.02531 5.55538 R10 2.85622 -0.00240 0.00002 -0.00718 -0.00716 2.84906 R11 2.06271 -0.00013 0.00000 0.00356 0.00356 2.06627 R12 2.06525 -0.00043 0.00000 0.00118 0.00118 2.06643 R13 5.46945 0.00000 -0.00002 0.00948 0.00948 5.47893 R14 5.46281 -0.00008 -0.00002 0.00767 0.00741 5.47023 R15 2.69559 0.00102 -0.00004 0.04946 0.04942 2.74501 R16 2.32857 -0.00124 0.00001 -0.01192 -0.01191 2.31666 R17 5.46475 -0.00017 -0.00001 -0.00173 -0.00076 5.46399 R18 5.47286 -0.00005 0.00000 0.00393 0.00412 5.47697 R19 1.86730 -0.00138 -0.00001 0.00425 0.00424 1.87154 R20 5.52908 0.00070 -0.00005 0.03741 0.03585 5.56493 R21 5.52801 0.00047 -0.00004 0.03441 0.03258 5.56059 R22 5.46088 0.00022 -0.00001 0.01091 0.00903 5.46991 R23 5.43619 0.00025 0.00000 0.00624 0.00690 5.44309 R24 5.43813 0.00018 -0.00002 0.00885 0.00882 5.44695 R25 5.44650 -0.00026 -0.00001 0.00131 -0.00021 5.44629 R26 5.48268 0.00078 -0.00005 0.06041 0.06226 5.54494 R27 5.47175 -0.00012 -0.00003 0.03587 0.03915 5.51090 R28 5.56103 0.00074 -0.00002 0.00689 0.00774 5.56878 R29 5.41663 0.00002 -0.00002 0.01095 0.01123 5.42787 R30 5.60386 -0.00037 -0.00002 0.01212 0.01157 5.61543 R31 5.38737 0.00016 -0.00002 0.00907 0.00868 5.39605 R32 5.49254 0.00024 0.00002 -0.01841 -0.02018 5.47235 R33 5.48388 -0.00027 0.00002 -0.01449 -0.01446 5.46942 R34 5.56690 -0.00058 -0.00005 0.02625 0.02566 5.59256 R35 5.40815 0.00010 -0.00002 0.01225 0.01272 5.42087 R36 5.55879 0.00077 -0.00002 0.00782 0.00812 5.56691 R37 5.42238 0.00000 -0.00002 0.01534 0.01570 5.43807 R38 5.51671 -0.00014 0.00006 -0.03787 -0.03770 5.47901 R39 5.46210 0.00022 -0.00005 0.03544 0.03488 5.49698 R40 5.59105 0.00112 -0.00002 0.02238 0.02410 5.61515 R41 5.45289 -0.00031 -0.00003 0.01129 0.01121 5.46410 R42 5.45015 0.00027 -0.00002 0.01451 0.01430 5.46444 R43 5.46651 -0.00015 0.00003 -0.03542 -0.03562 5.43088 R44 5.42924 0.00005 -0.00006 0.05133 0.05163 5.48087 R45 5.37399 -0.00032 -0.00002 0.01130 0.01203 5.38602 A1 2.08073 -0.00238 -0.00001 -0.07662 -0.07686 2.00387 A2 1.92409 0.00012 0.00002 -0.00612 -0.00520 1.91889 A3 1.95928 0.00114 -0.00001 0.02187 0.02188 1.98116 A4 1.16546 -0.00257 -0.00004 -0.00570 -0.00488 1.16058 A5 1.54574 0.00039 -0.00001 0.01804 0.01828 1.56402 A6 1.56583 0.00001 -0.00001 0.02039 0.02080 1.58663 A7 0.91557 0.00018 0.00002 -0.07096 -0.07201 0.84356 A8 2.30275 -0.00059 0.00001 -0.00488 -0.00633 2.29642 A9 1.84119 0.00049 -0.00001 -0.01375 -0.01264 1.82855 A10 1.93798 0.00033 0.00000 0.00429 0.00364 1.94162 A11 1.89713 -0.00047 -0.00006 0.06469 0.06463 1.96176 A12 1.17306 -0.00003 0.00000 -0.00755 -0.00733 1.16573 A13 1.15553 0.00022 0.00000 -0.00798 -0.00815 1.14739 A14 1.25362 -0.00056 0.00002 -0.02281 -0.02469 1.22893 A15 1.82677 0.00006 0.00000 -0.01246 -0.01222 1.81455 A16 1.90022 -0.00026 0.00002 -0.02104 -0.02222 1.87800 A17 1.89148 -0.00022 0.00000 -0.00798 -0.00961 1.88187 A18 1.93884 -0.00360 0.00001 -0.02415 -0.02423 1.91462 A19 1.93299 -0.00006 0.00002 -0.01305 -0.01318 1.91982 A20 1.85108 0.00180 -0.00001 0.02621 0.02625 1.87732 A21 1.94006 0.00067 -0.00001 0.00669 0.00645 1.94651 A22 1.88037 0.00141 0.00000 -0.00210 -0.00200 1.87837 A23 1.91761 -0.00011 -0.00001 0.00790 0.00789 1.92551 A24 2.28363 -0.00001 -0.00001 0.00924 0.00915 2.29279 A25 2.24532 -0.00005 -0.00001 0.00913 0.00877 2.25410 A26 1.75414 0.00006 0.00002 -0.01828 -0.01785 1.73628 A27 1.99727 -0.00214 0.00000 0.00981 0.00962 2.00689 A28 2.21009 0.00140 -0.00002 0.01760 0.01738 2.22746 A29 2.07580 0.00074 0.00002 -0.02715 -0.02732 2.04849 A30 2.21533 0.00014 0.00001 -0.00995 -0.01054 2.20478 A31 2.29635 -0.00018 0.00000 0.00460 0.00428 2.30063 A32 1.77130 0.00004 -0.00001 0.00518 0.00607 1.77737 A33 1.89054 -0.00137 -0.00002 -0.00700 -0.00702 1.88352 A34 2.13960 -0.00001 -0.00001 -0.01425 -0.01452 2.12508 A35 2.22401 0.00005 0.00000 0.00244 0.00499 2.22900 A36 1.88827 -0.00004 0.00001 -0.00167 -0.00518 1.88309 A37 1.85448 -0.00056 0.00002 -0.01946 -0.01997 1.83451 A38 1.72811 0.00007 0.00000 -0.00814 -0.00787 1.72025 A39 1.78228 -0.00009 -0.00003 0.01861 0.01796 1.80023 A40 1.71695 0.00016 0.00001 -0.01132 -0.01096 1.70599 A41 1.82128 0.00021 0.00000 -0.00997 -0.01123 1.81004 A42 1.79008 -0.00038 0.00000 -0.00317 -0.00276 1.78732 A43 2.06377 -0.00141 0.00006 -0.08156 -0.08971 1.97406 A44 2.20823 -0.00019 0.00000 -0.00313 -0.01404 2.19419 A45 1.93382 0.00127 -0.00003 -0.01022 -0.02173 1.91209 A46 1.62640 0.00035 -0.00003 0.02065 0.02056 1.64695 A47 1.82519 0.00015 -0.00001 0.00677 0.00663 1.83182 A48 1.28543 0.00002 0.00002 -0.00735 -0.00730 1.27812 A49 1.63247 0.00000 -0.00002 0.01039 0.00976 1.64224 A50 1.80484 0.00028 -0.00002 0.00900 0.00886 1.81370 A51 1.31308 0.00015 0.00001 0.00072 -0.00045 1.31262 A52 2.20436 0.00045 0.00002 -0.01654 -0.01531 2.18905 A53 2.31911 -0.00020 0.00001 0.00688 0.00447 2.32358 A54 1.74840 -0.00021 -0.00002 0.01086 0.01196 1.76036 A55 2.28048 -0.00034 0.00004 -0.02479 -0.02461 2.25587 A56 2.17364 0.00010 -0.00001 0.00873 0.00867 2.18230 A57 1.78116 0.00024 -0.00003 0.01630 0.01618 1.79734 A58 1.62598 -0.00013 -0.00001 0.00670 0.00660 1.63258 A59 1.83158 -0.00002 -0.00001 0.00842 0.00911 1.84070 A60 1.29911 -0.00037 0.00001 -0.00058 -0.00214 1.29697 A61 1.64979 0.00004 0.00000 0.00302 0.00309 1.65288 A62 1.81592 0.00026 -0.00001 0.00707 0.00695 1.82287 A63 1.27743 -0.00004 0.00000 0.00243 0.00223 1.27966 A64 1.51515 0.00017 0.00001 -0.04302 -0.04481 1.47034 A65 1.80386 -0.00006 0.00000 -0.00481 -0.00622 1.79765 A66 1.22652 -0.00019 0.00003 -0.01759 -0.01655 1.20996 A67 1.57748 0.00073 -0.00002 -0.00394 -0.00547 1.57201 A68 1.77044 0.00014 0.00000 -0.00908 -0.00989 1.76054 A69 1.25445 0.00015 0.00002 -0.00645 -0.00554 1.24892 A70 2.24206 -0.00003 -0.00001 0.00342 0.00318 2.24524 A71 2.19401 -0.00011 0.00000 -0.00213 -0.00234 2.19167 A72 1.79995 0.00017 0.00000 0.00071 0.00109 1.80104 A73 2.24580 0.00063 0.00000 0.00362 0.00398 2.24977 A74 2.25844 -0.00119 0.00000 -0.00346 -0.00688 2.25156 A75 1.76488 0.00058 0.00000 -0.00104 0.00193 1.76681 A76 1.78497 -0.00146 0.00006 -0.08999 -0.08762 1.69735 A77 2.19306 0.00094 -0.00005 0.03340 0.02967 2.22273 A78 1.82247 -0.00001 -0.00002 -0.00017 -0.00166 1.82081 A79 1.86729 -0.00057 0.00001 -0.03729 -0.03664 1.83065 A80 2.14528 -0.00004 0.00003 -0.02843 -0.02510 2.12018 A81 1.87393 0.00033 -0.00005 0.03302 0.03076 1.90470 A82 2.36824 -0.00018 0.00002 -0.01658 -0.01639 2.35184 A83 2.42421 -0.00024 0.00004 -0.02212 -0.02222 2.40199 A84 1.59144 -0.00023 0.00002 -0.00985 -0.01007 1.58138 A85 1.54988 0.00010 0.00000 -0.00393 -0.00485 1.54503 A86 2.43071 -0.00003 0.00001 0.00031 -0.00046 2.43024 A87 1.58500 -0.00017 0.00004 -0.02087 -0.02265 1.56235 D1 1.47835 -0.00246 -0.00015 -0.12991 -0.13096 1.34739 D2 -3.05749 -0.00303 -0.00016 -0.14776 -0.14700 3.07870 D3 -0.31709 -0.00194 -0.00012 -0.12844 -0.12831 -0.44540 D4 1.50276 -0.00275 -0.00013 -0.13277 -0.13319 1.36956 D5 2.08551 -0.00050 0.00003 -0.01674 -0.01542 2.07009 D6 -2.12010 -0.00055 0.00003 -0.02173 -0.02010 -2.14020 D7 -0.01725 -0.00057 0.00002 -0.01065 -0.00915 -0.02640 D8 0.12218 -0.00038 0.00002 -0.00469 -0.00478 0.11740 D9 2.19976 -0.00043 0.00002 -0.00968 -0.00946 2.19030 D10 -1.98057 -0.00045 0.00001 0.00140 0.00149 -1.97909 D11 -2.18103 0.00022 0.00000 0.00149 0.00202 -2.17901 D12 -0.10345 0.00017 0.00000 -0.00349 -0.00266 -0.10612 D13 1.99940 0.00015 -0.00001 0.00759 0.00829 2.00769 D14 2.05722 -0.00013 0.00001 -0.01491 -0.01435 2.04287 D15 -2.14839 -0.00018 0.00001 -0.01989 -0.01904 -2.16742 D16 -0.04554 -0.00020 0.00000 -0.00881 -0.00809 -0.05362 D17 -1.25656 0.00232 -0.00001 0.08259 0.08200 -1.17456 D18 -3.09829 0.00253 0.00002 0.07027 0.07029 -3.02799 D19 0.85078 -0.00008 -0.00002 0.00594 0.00550 0.85628 D20 -0.99095 0.00014 0.00001 -0.00637 -0.00620 -0.99715 D21 2.39238 0.00033 -0.00004 0.04985 0.04985 2.44223 D22 0.55065 0.00055 -0.00001 0.03754 0.03814 0.58880 D23 -0.02622 -0.00029 -0.00004 0.07141 0.07226 0.04604 D24 -1.86795 -0.00007 -0.00002 0.05910 0.06055 -1.80739 D25 3.11510 -0.00241 -0.00002 -0.07371 -0.07420 3.04089 D26 1.27649 -0.00210 -0.00002 -0.06469 -0.06564 1.21085 D27 0.99112 -0.00005 0.00001 -0.00393 -0.00422 0.98691 D28 -0.84748 0.00026 0.00000 0.00509 0.00435 -0.84313 D29 -0.54152 -0.00062 0.00003 -0.04673 -0.04735 -0.58887 D30 -2.38013 -0.00031 0.00002 -0.03770 -0.03879 -2.41891 D31 1.84803 0.00004 0.00003 -0.07469 -0.07589 1.77214 D32 0.00943 0.00035 0.00002 -0.06567 -0.06733 -0.05790 D33 -1.29857 0.00003 -0.00002 0.12477 0.11931 -1.17927 D34 1.39072 -0.00058 0.00007 -0.14312 -0.14356 1.24716 D35 1.81615 0.00031 -0.00004 0.12530 0.11923 1.93539 D36 -1.77774 -0.00030 0.00005 -0.14259 -0.14364 -1.92138 D37 3.13860 0.00051 -0.00004 0.12741 0.12110 -3.02349 D38 -0.45529 -0.00011 0.00006 -0.14049 -0.14177 -0.59707 D39 0.55245 0.00048 -0.00005 0.14631 0.14133 0.69378 D40 -3.04144 -0.00013 0.00005 -0.12158 -0.12154 3.12021 D41 -2.53856 0.00135 -0.00001 -0.04669 -0.04695 -2.58551 D42 -0.37364 -0.00041 0.00000 -0.06482 -0.06464 -0.43827 D43 1.70618 0.00049 -0.00001 -0.04683 -0.04676 1.65942 D44 1.52941 0.00002 0.00002 -0.00462 -0.00469 1.52472 D45 -1.62971 0.00024 -0.00002 0.00434 0.00474 -1.62497 D46 0.55575 -0.00019 0.00002 0.00128 0.00140 0.55715 D47 -2.60336 0.00004 -0.00002 0.01024 0.01082 -2.59254 D48 2.57528 -0.00053 0.00003 -0.02377 -0.02510 2.55017 D49 -0.58384 -0.00030 -0.00001 -0.01481 -0.01567 -0.59952 D50 1.63065 -0.00009 0.00001 0.00482 0.00366 1.63432 D51 -1.53702 0.00007 -0.00001 -0.00570 -0.00619 -1.54321 D52 2.61554 -0.00005 0.00001 -0.00071 -0.00180 2.61375 D53 -0.55213 0.00012 -0.00001 -0.01122 -0.01165 -0.56379 D54 0.58995 0.00033 -0.00002 0.03325 0.03353 0.62348 D55 -2.57773 0.00049 -0.00003 0.02274 0.02368 -2.55405 D56 1.76832 0.00033 -0.00002 0.05450 0.05477 1.82309 D57 -1.67175 0.00032 0.00000 -0.00886 -0.00813 -1.67988 D58 0.77160 0.00055 -0.00003 0.06498 0.06513 0.83673 D59 -2.66847 0.00054 -0.00001 0.00161 0.00223 -2.66625 D60 2.74901 0.00038 -0.00001 0.03555 0.03533 2.78434 D61 -0.69106 0.00037 0.00001 -0.02781 -0.02757 -0.71863 D62 1.53514 -0.00180 0.00002 -0.06736 -0.06745 1.46769 D63 -1.61485 -0.00106 -0.00002 -0.02975 -0.02965 -1.64450 D64 -0.62577 0.00040 -0.00001 -0.03782 -0.03795 -0.66372 D65 2.50743 0.00114 -0.00004 -0.00021 -0.00015 2.50728 D66 -2.72763 -0.00076 0.00001 -0.05018 -0.05027 -2.77791 D67 0.40557 -0.00002 -0.00002 -0.01257 -0.01248 0.39309 D68 -1.69452 0.00016 -0.00003 0.00912 0.00941 -1.68511 D69 -0.40424 0.00027 -0.00002 0.00666 0.00706 -0.39718 D70 1.46099 -0.00001 0.00000 0.00185 0.00186 1.46285 D71 2.75127 0.00009 0.00001 -0.00060 -0.00050 2.75077 D72 1.59911 0.00024 0.00001 -0.00577 -0.00584 1.59327 D73 0.27872 0.00009 0.00000 -0.00892 -0.00772 0.27100 D74 -1.55597 0.00041 -0.00002 0.00128 0.00148 -1.55448 D75 -2.87636 0.00026 -0.00003 -0.00187 -0.00040 -2.87676 D76 -3.10579 -0.00039 0.00000 0.01281 0.01244 -3.09335 D77 0.04350 -0.00108 0.00004 -0.02189 -0.02148 0.02203 D78 -1.66014 -0.00013 0.00001 -0.02223 -0.02249 -1.68263 D79 -0.35592 -0.00054 0.00001 -0.02121 -0.02308 -0.37900 D80 1.50136 -0.00025 0.00002 -0.01426 -0.01503 1.48633 D81 2.80558 -0.00066 0.00002 -0.01324 -0.01563 2.78996 D82 1.68113 -0.00011 0.00000 0.01346 0.01356 1.69469 D83 0.39331 -0.00009 0.00000 0.01016 0.01044 0.40375 D84 -1.48174 0.00002 -0.00001 0.00470 0.00525 -1.47649 D85 -2.76955 0.00005 -0.00001 0.00141 0.00213 -2.76742 D86 -1.81697 -0.00035 0.00002 -0.05066 -0.05140 -1.86837 D87 -0.61515 -0.00048 0.00005 -0.08009 -0.08028 -0.69543 D88 1.57298 -0.00035 0.00001 0.00095 -0.00144 1.57155 D89 2.77481 -0.00049 0.00004 -0.02847 -0.03031 2.74449 D90 1.75211 -0.00019 0.00002 -0.00179 -0.00178 1.75033 D91 0.50287 -0.00049 0.00001 0.00508 0.00439 0.50726 D92 -1.65334 -0.00020 0.00004 -0.05974 -0.05935 -1.71268 D93 -2.90257 -0.00050 0.00003 -0.05287 -0.05318 -2.95575 D94 -1.79718 0.00020 0.00000 0.00092 0.00083 -1.79635 D95 1.14995 0.00052 0.00000 0.01206 0.01160 1.16155 D96 0.00518 0.00008 0.00000 -0.00699 -0.00744 -0.00226 D97 2.95231 0.00040 0.00000 0.00414 0.00332 2.95564 D98 1.80471 -0.00054 0.00000 -0.01204 -0.01273 1.79199 D99 -0.94824 -0.00057 0.00002 -0.01682 -0.01734 -0.96558 D100 -0.09594 0.00005 -0.00001 0.00621 0.00628 -0.08966 D101 -2.84890 0.00002 0.00001 0.00143 0.00167 -2.84723 D102 -1.81071 0.00031 -0.00001 0.02268 0.02326 -1.78745 D103 0.94958 0.00048 -0.00004 0.03062 0.03108 0.98065 D104 0.05378 0.00049 -0.00001 0.00840 0.00793 0.06172 D105 2.81407 0.00066 -0.00004 0.01633 0.01575 2.82982 D106 1.76808 -0.00048 0.00003 -0.03658 -0.03603 1.73205 D107 -1.15934 -0.00075 0.00003 -0.02974 -0.02900 -1.18834 D108 -0.01535 -0.00059 0.00002 -0.02066 -0.02038 -0.03573 D109 -2.94277 -0.00086 0.00002 -0.01382 -0.01335 -2.95612 D110 -2.39766 -0.00057 0.00008 -0.14296 -0.13769 -2.53535 D111 -0.33795 -0.00135 0.00008 -0.20576 -0.20319 -0.54114 D112 1.12909 0.00020 0.00000 0.07992 0.07758 1.20667 D113 -3.09439 -0.00058 0.00000 0.01712 0.01208 -3.08231 D114 2.35026 0.00033 -0.00005 0.12075 0.12246 2.47271 D115 0.17347 0.00045 -0.00001 0.13357 0.13358 0.30705 D116 -1.21581 -0.00080 0.00005 -0.14647 -0.14765 -1.36346 D117 2.89059 -0.00068 0.00009 -0.13365 -0.13653 2.75406 D118 -0.58245 -0.00005 0.00002 -0.01139 -0.01105 -0.59349 D119 2.23429 -0.00002 0.00001 -0.00660 -0.00645 2.22784 D120 -2.40215 -0.00010 0.00002 -0.01260 -0.01206 -2.41421 D121 0.41459 -0.00007 0.00001 -0.00782 -0.00746 0.40713 D122 0.18449 -0.00029 0.00003 -0.01991 -0.02011 0.16439 D123 1.73884 0.00004 0.00000 -0.00167 -0.00190 1.73694 D124 0.73686 -0.00013 0.00000 0.01587 0.01609 0.75295 D125 -2.26036 -0.00035 0.00000 0.00700 0.00787 -2.25249 D126 2.53358 0.00015 -0.00002 0.02252 0.02276 2.55634 D127 -0.46363 -0.00006 -0.00002 0.01365 0.01454 -0.44909 D128 -0.12997 0.00009 0.00003 -0.00725 -0.00772 -0.13770 D129 -1.70346 0.00014 0.00004 -0.01608 -0.01566 -1.71912 D130 -1.34902 -0.00031 0.00005 -0.04393 -0.04284 -1.39186 D131 1.63368 0.00001 0.00005 -0.03713 -0.03610 1.59758 D132 1.19908 0.00024 -0.00001 0.00230 0.00214 1.20123 D133 -1.64418 0.00032 -0.00001 0.00633 0.00613 -1.63805 D134 -0.69396 0.00043 -0.00003 0.02225 0.02279 -0.67117 D135 2.27946 0.00046 -0.00003 0.01646 0.01625 2.29571 D136 -2.52021 0.00041 -0.00002 0.01533 0.01510 -2.50510 D137 0.45322 0.00044 -0.00002 0.00954 0.00856 0.46178 D138 0.17037 0.00014 0.00001 -0.00845 -0.00757 0.16280 D139 1.72609 -0.00009 0.00001 -0.00380 -0.00365 1.72244 D140 0.62786 -0.00030 0.00000 -0.00234 -0.00239 0.62548 D141 -2.19823 -0.00039 0.00003 -0.00825 -0.00814 -2.20637 D142 2.43113 -0.00004 -0.00001 0.00419 0.00400 2.43514 D143 -0.39496 -0.00014 0.00001 -0.00171 -0.00175 -0.39671 D144 -0.17784 0.00019 -0.00002 0.01217 0.01213 -0.16571 D145 -1.75805 0.00024 -0.00002 0.01044 0.01033 -1.74772 D146 -0.04663 -0.00028 -0.00001 0.05522 0.05403 0.00740 D147 2.28689 -0.00051 0.00000 0.01586 0.01761 2.30449 D148 -1.88637 -0.00018 0.00000 0.04097 0.03955 -1.84682 D149 0.44715 -0.00040 0.00001 0.00160 0.00313 0.45028 D150 0.29405 0.00006 -0.00005 0.04897 0.04855 0.34260 D151 1.71848 0.00021 -0.00003 -0.00168 -0.00349 1.71499 D152 0.10317 0.00063 -0.00003 -0.01356 -0.01574 0.08744 D153 -2.20431 0.00034 0.00001 -0.00319 -0.00484 -2.20915 D154 1.88195 0.00052 -0.00003 -0.02141 -0.02398 1.85798 D155 -0.42553 0.00023 0.00001 -0.01104 -0.01308 -0.43862 D156 -0.23174 0.00029 -0.00002 0.01737 0.01816 -0.21357 D157 -1.74345 -0.00049 -0.00001 0.01995 0.02186 -1.72159 D158 -1.20973 -0.00011 0.00003 -0.00949 -0.00925 -1.21898 D159 1.62799 0.00000 0.00000 -0.00248 -0.00243 1.62556 D160 1.31551 -0.00013 0.00000 -0.00758 -0.00745 1.30806 D161 -1.65616 -0.00041 0.00000 -0.00272 -0.00241 -1.65857 D162 -0.38273 0.00054 -0.00005 0.12647 0.12798 -0.25475 D163 1.65990 -0.00089 -0.00002 0.02273 0.02310 1.68301 D164 0.48096 -0.00029 -0.00003 -0.04898 -0.04883 0.43214 D165 -1.69285 0.00023 -0.00001 -0.00453 -0.00590 -1.69875 Item Value Threshold Converged? Maximum Force 0.003602 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.987200 0.001800 NO RMS Displacement 0.172012 0.001200 NO Predicted change in Energy=-3.514845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.833043 1.431011 0.440108 2 16 0 0.911239 -0.219326 -1.624036 3 52 0 0.256106 -0.497030 6.319300 4 6 0 -0.962142 0.037621 -1.987888 5 48 0 3.099087 -0.396832 5.882954 6 6 0 -1.572623 -1.260730 -2.451161 7 48 0 -0.642093 2.161378 5.664423 8 8 0 -1.984080 -2.159538 -1.386788 9 48 0 -0.882897 -2.345420 4.337272 10 8 0 -1.729650 -1.644273 -3.604905 11 52 0 4.623332 0.836876 1.015118 12 52 0 0.266469 3.867313 0.768755 13 1 0 -1.466549 0.423012 -1.097596 14 52 0 0.261783 -1.069726 1.452817 15 1 0 -1.043357 0.753691 -2.810325 16 52 0 5.008807 1.763867 6.183668 17 1 0 -2.325452 -2.990169 -1.804356 18 52 0 4.889785 -2.498343 5.013211 19 48 0 4.611738 -1.834251 2.130189 20 48 0 4.949703 2.513504 3.334354 21 52 0 -3.228063 2.879026 4.588296 22 52 0 0.629428 4.751898 5.933741 23 52 0 0.280438 -5.006802 3.851746 24 52 0 -3.603613 -2.329880 3.216558 25 48 0 1.570498 4.850265 3.143952 26 48 0 -2.256771 2.923832 1.793127 27 48 0 -2.589302 -0.995241 0.763154 28 48 0 1.213453 -3.825189 1.373923 29 48 0 3.446339 4.166311 5.991081 30 48 0 3.142603 -4.500999 3.968984 31 52 0 4.404338 5.354637 3.420811 32 52 0 3.975966 -4.436300 1.029712 33 48 0 -4.243010 0.485510 3.375925 34 52 0 -4.269553 1.351299 0.475876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.798933 0.000000 3 Te 6.385058 7.975143 0.000000 4 C 3.955978 1.925609 8.413047 0.000000 5 Cd 5.879494 7.821322 2.878017 8.867496 0.000000 6 C 5.215695 2.817487 8.991578 1.507656 9.593158 7 Cd 5.826937 7.823185 2.881451 7.947996 4.537469 8 O 5.549776 3.493363 8.195496 2.496635 9.044051 9 Cd 6.068414 6.578480 2.939780 6.759647 4.694926 10 O 6.205827 3.595639 10.185737 2.456131 10.718782 11 Te 2.910214 4.675503 6.999022 6.391743 5.247969 12 Te 2.915087 4.779309 7.060888 4.875973 7.236138 13 H 3.777287 2.518653 7.669704 1.093422 8.381244 14 Te 3.122199 3.257606 4.900068 3.816106 5.303697 15 H 4.392921 2.484853 9.306071 1.093506 9.698281 16 Te 6.571510 9.037884 5.264810 10.266766 2.899324 17 H 6.471285 4.264535 8.881102 3.325629 9.759393 18 Te 6.759938 8.066956 5.213646 9.470562 2.894719 19 Cd 4.608629 5.513246 6.189374 7.178482 4.293895 20 Cd 4.388852 6.954364 6.324799 8.331037 4.288379 21 Te 6.702164 8.082492 5.151074 7.513600 7.241562 22 Te 6.531231 9.050551 5.276293 9.354662 5.710623 23 Te 7.449516 7.300823 5.140764 7.816107 5.772557 24 Te 7.170091 6.947638 5.280509 6.298309 7.468101 25 Cd 4.367036 6.990643 6.356416 7.477406 6.113161 26 Cd 4.559139 5.620741 6.205086 4.929741 7.512570 27 Cd 5.054522 4.307495 6.262213 3.358972 7.676472 28 Cd 5.374341 4.699079 6.037376 5.563838 5.969976 29 Cd 6.395146 9.146067 5.659688 10.007234 4.577614 30 Cd 7.025430 7.388747 5.466957 8.540043 4.528727 31 Te 5.557967 8.289830 7.736348 9.291060 6.391027 32 Te 6.274161 5.849598 7.571985 7.314834 6.374965 33 Cd 6.814059 7.215448 5.465426 6.303585 7.808336 34 Te 6.103221 5.806643 7.618629 4.328378 9.305338 6 7 8 9 10 6 C 0.000000 7 Cd 8.856603 0.000000 8 O 1.452599 8.377996 0.000000 9 Cd 6.909060 4.704312 5.831983 0.000000 10 O 1.225923 10.078999 2.291349 8.017904 0.000000 11 Te 7.403033 7.148079 7.642352 7.175115 8.237785 12 Te 6.328266 5.263389 6.784856 7.256267 7.313753 13 H 2.162956 7.030402 2.649723 6.127206 3.260290 14 Te 4.317705 5.384669 3.780866 3.355260 5.465937 15 H 2.113532 8.600230 3.376141 7.792201 2.617745 16 Te 11.270479 5.688612 11.027483 7.416711 12.362783 17 H 1.994007 9.227936 0.990377 6.341630 2.325595 18 Te 9.950440 7.262145 9.398127 5.814132 10.900380 19 Cd 7.717773 7.487230 7.481962 5.943360 8.552228 20 Cd 9.500409 6.068064 9.602284 7.657298 10.490672 21 Te 8.332588 2.891420 7.914307 5.732160 9.478081 22 Te 10.550228 2.898290 10.401370 7.430193 11.724420 23 Te 7.562640 7.451152 6.377867 2.944832 8.423105 24 Te 6.114822 5.910503 4.882898 2.942539 7.107331 25 Cd 8.861647 4.298656 9.071934 7.695522 9.930614 26 Cd 5.999384 4.263268 6.002239 6.010426 7.091135 27 Cd 3.381708 6.146406 2.518756 4.184390 4.498910 28 Cd 5.382373 7.595422 4.540940 3.919928 6.181180 29 Cd 11.221150 4.565275 11.132779 7.992497 12.354623 30 Cd 8.599475 7.847657 7.774935 4.581136 9.447938 31 Te 10.675543 6.379432 10.972134 9.385395 11.660671 32 Te 7.279255 9.291737 6.822409 6.238612 7.863151 33 Cd 6.643437 4.583924 5.897667 4.497634 7.719128 34 Te 4.760639 6.382454 4.584635 6.328156 5.663686 11 12 13 14 15 11 Te 0.000000 12 Te 5.312861 0.000000 13 H 6.459217 4.283670 0.000000 14 Te 4.780149 4.984207 3.423449 0.000000 15 H 6.837565 4.921392 1.794960 4.816910 0.000000 16 Te 5.265150 7.499036 9.835900 7.276293 10.887656 17 H 8.419103 7.769428 3.589851 4.581600 4.083164 18 Te 5.213389 8.939353 9.288662 6.011302 10.343385 19 Cd 2.894553 7.296760 7.242886 4.468271 7.942684 20 Cd 2.880357 5.508882 8.073452 6.193248 8.761894 21 Te 8.864670 5.270423 6.439278 6.132121 8.001849 22 Te 7.447919 5.252742 8.518924 7.355620 9.759229 23 Te 7.813818 9.394410 7.551875 4.610398 8.906116 24 Te 9.086105 7.705484 5.545934 4.431710 7.237862 25 Cd 5.473483 2.882403 6.842146 6.294361 7.685544 26 Cd 7.231631 2.882054 3.903182 4.733649 5.231984 27 Cd 7.445954 5.639140 2.595074 2.934258 4.268310 28 Cd 5.787130 7.774162 5.598037 2.916243 6.600551 29 Cd 6.101693 6.121573 9.402026 7.625833 10.453138 30 Cd 6.277802 9.409690 8.435662 5.138468 9.544269 31 Te 5.123035 5.134929 8.899676 7.893428 9.469591 32 Te 5.312785 9.098267 7.599955 5.030705 8.177744 33 Cd 9.181986 6.210421 5.265457 5.139091 6.969892 34 Te 8.924058 5.195344 3.345798 5.229606 4.643770 16 17 18 19 20 16 Te 0.000000 17 H 11.840639 0.000000 18 Te 4.421603 9.938850 0.000000 19 Cd 5.434594 8.058622 2.971556 0.000000 20 Cd 2.946869 10.470179 5.285903 4.524071 0.000000 21 Te 8.463736 8.725146 9.746595 9.472052 8.281415 22 Te 5.307518 11.337948 8.459551 8.585055 5.516520 23 Te 8.581217 6.545912 5.374704 5.638173 8.867059 24 Te 9.986806 5.222955 8.682980 8.301677 9.830130 25 Cd 5.530614 10.056669 8.277309 7.413476 4.112874 26 Cd 8.568021 6.922573 9.531116 8.362379 7.380855 27 Cd 9.732724 3.262126 8.732642 7.377514 8.703963 28 Cd 8.293124 4.829344 5.340445 4.010501 7.614584 29 Cd 2.872305 12.053946 6.888932 7.229896 3.471322 30 Cd 6.901891 8.094053 2.855465 3.556834 7.271288 31 Te 4.570819 11.925948 8.027496 7.306767 2.894293 32 Te 8.128475 7.059114 4.523163 2.895844 7.386428 33 Cd 9.752627 6.526307 9.746385 9.237950 9.413844 34 Te 10.901242 5.275162 10.922482 9.579239 9.721950 21 22 23 24 25 21 Te 0.000000 22 Te 4.494231 0.000000 23 Te 8.662469 9.984423 0.000000 24 Te 5.399575 8.686386 4.759750 0.000000 25 Cd 5.384989 2.945880 9.966293 8.850491 0.000000 26 Cd 2.959457 5.368114 8.577313 5.607284 4.492646 27 Cd 5.481758 8.374055 5.819572 2.971410 7.559239 28 Cd 8.660587 9.731364 2.899367 5.369858 8.861377 29 Cd 6.940645 2.877705 9.937086 9.979995 3.477458 30 Cd 9.769018 9.787360 2.908878 7.126804 9.518316 31 Te 8.108342 4.574719 11.160272 11.100487 2.891658 32 Te 10.866258 10.939460 4.684685 8.165128 9.823268 33 Cd 2.868603 6.963127 7.131162 2.891478 7.273361 34 Te 4.508952 8.084082 8.516124 4.637445 7.312154 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.065779 0.000000 28 Cd 7.600491 4.779392 0.000000 29 Cd 7.189717 9.507986 9.495683 0.000000 30 Cd 9.434814 7.444624 3.303435 8.905246 0.000000 31 Te 7.275200 9.813007 9.931803 2.989343 9.951183 32 Te 9.674779 7.417188 2.850161 9.944879 3.055814 33 Cd 3.520768 3.428402 7.236236 8.917030 8.931084 34 Te 2.873900 2.900349 7.593805 9.893269 10.069323 31 32 33 34 31 Te 0.000000 32 Te 10.087781 0.000000 33 Cd 9.924064 9.863087 0.000000 34 Te 9.996787 10.089183 3.026645 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.426768 -0.276869 2.965813 2 16 0 -1.990093 0.126401 4.318654 3 52 0 0.054452 0.213835 -3.389465 4 6 0 -3.151875 -1.405957 4.218103 5 48 0 1.821496 2.151599 -2.203880 6 6 0 -4.590259 -0.954213 4.220449 7 48 0 1.068918 -2.315984 -2.454782 8 8 0 -5.115047 -0.570676 2.921396 9 48 0 -2.611178 0.604456 -2.212971 10 8 0 -5.340491 -0.850279 5.184419 11 52 0 2.023776 2.154875 3.040188 12 52 0 1.185072 -3.083396 2.751065 13 1 0 -2.917753 -1.994880 3.327076 14 52 0 -1.962463 0.397651 1.072478 15 1 0 -2.990623 -2.002075 5.120542 16 52 0 4.637713 2.015919 -1.528163 17 1 0 -6.043921 -0.252086 3.050001 18 52 0 1.256223 4.859241 -1.350335 19 48 0 0.564372 4.065598 1.428445 20 48 0 4.157661 1.320120 1.294859 21 52 0 -0.478891 -4.711139 -1.977468 22 52 0 3.754229 -3.208910 -1.828780 23 52 0 -3.837442 3.273707 -2.004620 24 52 0 -4.741100 -1.397716 -1.876402 25 48 0 3.498050 -2.733122 1.067115 26 48 0 -0.753861 -4.176575 0.920293 27 48 0 -3.992384 -1.719172 0.981108 28 48 0 -3.254215 3.000199 0.822281 29 48 0 5.201038 -0.787648 -1.258326 30 48 0 -1.595463 4.966561 -1.250072 31 52 0 5.774113 -1.052227 1.663617 32 52 0 -1.994580 5.382297 1.750906 33 48 0 -3.178840 -3.815813 -1.606591 34 52 0 -3.575383 -4.571936 1.297132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0117007 0.0113968 0.0082604 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3338.9986265278 Hartrees. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12284 LenP2D= 30739. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.134269908 A.U. after 15 cycles Convg = 0.9564D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12284 LenP2D= 30739. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.001719034 -0.000744351 -0.000135376 2 16 -0.002663874 -0.000201684 -0.000624508 3 52 -0.000241359 0.000041459 0.000136375 4 6 0.002186646 -0.002687124 -0.000793907 5 48 0.000591162 0.000056284 -0.000114859 6 6 0.000212504 -0.009637627 0.002822276 7 48 -0.000050673 0.000124402 0.000305057 8 8 -0.000773104 0.012599297 -0.002682857 9 48 -0.000742867 0.000303573 0.001311197 10 8 0.000065578 0.001369064 -0.005465135 11 52 0.000446228 0.000633158 -0.001224712 12 52 0.001188867 -0.000121833 -0.000431831 13 1 0.001935799 0.002359509 -0.002739232 14 52 0.001103619 0.002451118 -0.000141866 15 1 0.000569036 0.000199016 0.001836595 16 52 -0.000612038 0.000760543 -0.000228087 17 1 0.000820970 0.002870838 0.003460110 18 52 -0.000636646 -0.000659530 -0.000861554 19 48 -0.000209829 0.001251739 0.001256187 20 48 -0.000115823 -0.000776650 0.000076203 21 52 -0.000164155 -0.000682757 -0.001484737 22 52 0.000637426 -0.000557129 -0.000265825 23 52 0.000634550 -0.000438996 0.000937642 24 52 -0.000020841 0.001738807 0.000869373 25 48 -0.000426023 -0.000134358 0.000156499 26 48 0.000927348 0.001647574 0.002592761 27 48 -0.003426341 -0.006019580 0.003463245 28 48 0.000368187 0.000116328 -0.001832211 29 48 -0.000254691 -0.000142795 -0.000152498 30 48 -0.000317840 0.000126159 0.000075858 31 52 -0.000319610 -0.000143027 0.000554713 32 52 -0.000896807 -0.000518111 0.000324280 33 48 0.000816239 -0.001336654 0.000542819 34 52 0.001087396 -0.003846662 -0.001541993 ------------------------------------------------------------------- Cartesian Forces: Max 0.012599297 RMS 0.002192378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019711382 RMS 0.003219055 Search for a local minimum. Step number 69 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 65 64 67 66 69 68 DE= 6.00D-03 DEPred=-3.51D-03 R=-1.71D+00 Trust test=-1.71D+00 RLast= 7.53D-01 DXMaxT set to 1.44D-01 ITU= -1 0 -1 0 -1 1 0 0 -1 0 0 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 0 0 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.75758. Iteration 1 RMS(Cart)= 0.12745061 RMS(Int)= 0.00377309 Iteration 2 RMS(Cart)= 0.00719487 RMS(Int)= 0.00030408 Iteration 3 RMS(Cart)= 0.00002381 RMS(Int)= 0.00030369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.28922 -0.00175 -0.04164 0.00000 -0.04164 5.24758 R2 12.06601 0.00316 0.02439 0.00000 0.02473 12.09074 R3 5.49951 -0.00083 0.00689 0.00000 0.00688 5.50638 R4 5.50872 -0.00205 -0.00991 0.00000 -0.00983 5.49889 R5 5.90010 0.00326 -0.01363 0.00000 -0.01429 5.88581 R6 3.63887 -0.00325 -0.01531 0.00000 -0.01531 3.62357 R7 5.43866 -0.00038 0.00352 0.00000 0.00356 5.44222 R8 5.44515 -0.00081 -0.00798 0.00000 -0.00800 5.43715 R9 5.55538 -0.00204 -0.01918 0.00000 -0.01905 5.53633 R10 2.84906 -0.00576 0.00542 0.00000 0.00542 2.85448 R11 2.06627 -0.00229 -0.00269 0.00000 -0.00269 2.06357 R12 2.06643 -0.00129 -0.00089 0.00000 -0.00089 2.06553 R13 5.47893 -0.00053 -0.00718 0.00000 -0.00718 5.47174 R14 5.47023 0.00011 -0.00562 0.00000 -0.00558 5.46464 R15 2.74501 -0.00902 -0.03744 0.00000 -0.03744 2.70757 R16 2.31666 0.00471 0.00902 0.00000 0.00902 2.32568 R17 5.46399 -0.00001 0.00057 0.00000 0.00039 5.46438 R18 5.47697 -0.00081 -0.00312 0.00000 -0.00316 5.47381 R19 1.87154 -0.00415 -0.00321 0.00000 -0.00321 1.86833 R20 5.56493 -0.00062 -0.02716 0.00000 -0.02689 5.53804 R21 5.56059 -0.00206 -0.02468 0.00000 -0.02436 5.53623 R22 5.46991 -0.00008 -0.00684 0.00000 -0.00651 5.46341 R23 5.44309 -0.00047 -0.00523 0.00000 -0.00536 5.43773 R24 5.44695 -0.00042 -0.00668 0.00000 -0.00668 5.44027 R25 5.44629 0.00321 0.00016 0.00000 0.00047 5.44676 R26 5.54494 -0.00005 -0.04717 0.00000 -0.04756 5.49738 R27 5.51090 0.00111 -0.02966 0.00000 -0.03023 5.48067 R28 5.56878 -0.00141 -0.00587 0.00000 -0.00604 5.56274 R29 5.42787 -0.00040 -0.00851 0.00000 -0.00857 5.41930 R30 5.61543 -0.00026 -0.00876 0.00000 -0.00866 5.60676 R31 5.39605 -0.00074 -0.00657 0.00000 -0.00652 5.38953 R32 5.47235 0.00076 0.01529 0.00000 0.01562 5.48797 R33 5.46942 0.00068 0.01095 0.00000 0.01095 5.48037 R34 5.59256 0.00051 -0.01944 0.00000 -0.01933 5.57323 R35 5.42087 -0.00011 -0.00964 0.00000 -0.00973 5.41115 R36 5.56691 -0.00106 -0.00615 0.00000 -0.00622 5.56069 R37 5.43807 -0.00061 -0.01189 0.00000 -0.01196 5.42611 R38 5.47901 0.00259 0.02856 0.00000 0.02857 5.50758 R39 5.49698 -0.00113 -0.02643 0.00000 -0.02634 5.47064 R40 5.61515 -0.00207 -0.01826 0.00000 -0.01862 5.59653 R41 5.46410 -0.00160 -0.00849 0.00000 -0.00848 5.45563 R42 5.46444 0.00001 -0.01083 0.00000 -0.01079 5.45365 R43 5.43088 0.00369 0.02699 0.00000 0.02705 5.45793 R44 5.48087 -0.00190 -0.03911 0.00000 -0.03916 5.44170 R45 5.38602 -0.00024 -0.00911 0.00000 -0.00924 5.37678 A1 2.00387 0.00537 0.05822 0.00000 0.05828 2.06215 A2 1.91889 0.00195 0.00394 0.00000 0.00378 1.92267 A3 1.98116 -0.00442 -0.01658 0.00000 -0.01659 1.96457 A4 1.16058 0.00599 0.00369 0.00000 0.00349 1.16408 A5 1.56402 -0.00086 -0.01385 0.00000 -0.01390 1.55012 A6 1.58663 0.00008 -0.01576 0.00000 -0.01584 1.57079 A7 0.84356 -0.00056 0.05455 0.00000 0.05480 0.89836 A8 2.29642 0.00091 0.00479 0.00000 0.00506 2.30149 A9 1.82855 -0.00081 0.00957 0.00000 0.00941 1.83796 A10 1.94162 -0.00069 -0.00275 0.00000 -0.00265 1.93897 A11 1.96176 -0.01829 -0.04896 0.00000 -0.04896 1.91280 A12 1.16573 -0.00005 0.00555 0.00000 0.00551 1.17124 A13 1.14739 -0.00026 0.00617 0.00000 0.00620 1.15359 A14 1.22893 0.00186 0.01870 0.00000 0.01907 1.24799 A15 1.81455 0.00034 0.00926 0.00000 0.00921 1.82376 A16 1.87800 0.00040 0.01683 0.00000 0.01706 1.89507 A17 1.88187 0.00099 0.00728 0.00000 0.00759 1.88945 A18 1.91462 0.01229 0.01835 0.00000 0.01837 1.93299 A19 1.91982 -0.00219 0.00998 0.00000 0.01001 1.92982 A20 1.87732 -0.00667 -0.01988 0.00000 -0.01989 1.85743 A21 1.94651 -0.00506 -0.00489 0.00000 -0.00484 1.94166 A22 1.87837 0.00288 0.00152 0.00000 0.00150 1.87987 A23 1.92551 -0.00112 -0.00598 0.00000 -0.00598 1.91953 A24 2.29279 -0.00081 -0.00693 0.00000 -0.00692 2.28587 A25 2.25410 -0.00025 -0.00665 0.00000 -0.00658 2.24752 A26 1.73628 0.00106 0.01353 0.00000 0.01345 1.74973 A27 2.00689 -0.01971 -0.00729 0.00000 -0.00725 1.99963 A28 2.22746 0.00637 -0.01317 0.00000 -0.01313 2.21433 A29 2.04849 0.01345 0.02070 0.00000 0.02073 2.06922 A30 2.20478 -0.00142 0.00799 0.00000 0.00809 2.21287 A31 2.30063 0.00009 -0.00324 0.00000 -0.00318 2.29746 A32 1.77737 0.00134 -0.00460 0.00000 -0.00476 1.77261 A33 1.88352 0.00355 0.00532 0.00000 0.00532 1.88883 A34 2.12508 0.00082 0.01100 0.00000 0.01104 2.13612 A35 2.22900 0.00054 -0.00378 0.00000 -0.00426 2.22475 A36 1.88309 -0.00133 0.00392 0.00000 0.00458 1.88767 A37 1.83451 0.00054 0.01513 0.00000 0.01522 1.84974 A38 1.72025 -0.00018 0.00596 0.00000 0.00591 1.72616 A39 1.80023 -0.00002 -0.01360 0.00000 -0.01349 1.78674 A40 1.70599 0.00004 0.00830 0.00000 0.00824 1.71423 A41 1.81004 -0.00132 0.00851 0.00000 0.00874 1.81878 A42 1.78732 -0.00054 0.00209 0.00000 0.00202 1.78934 A43 1.97406 0.00531 0.06797 0.00000 0.06959 2.04365 A44 2.19419 0.00064 0.01064 0.00000 0.01264 2.20682 A45 1.91209 -0.00527 0.01646 0.00000 0.01856 1.93065 A46 1.64695 -0.00042 -0.01557 0.00000 -0.01557 1.63139 A47 1.83182 0.00038 -0.00503 0.00000 -0.00500 1.82682 A48 1.27812 0.00015 0.00553 0.00000 0.00553 1.28365 A49 1.64224 -0.00039 -0.00740 0.00000 -0.00728 1.63495 A50 1.81370 0.00055 -0.00672 0.00000 -0.00670 1.80701 A51 1.31262 0.00055 0.00034 0.00000 0.00056 1.31318 A52 2.18905 0.00007 0.01160 0.00000 0.01137 2.20042 A53 2.32358 0.00038 -0.00339 0.00000 -0.00292 2.32066 A54 1.76036 -0.00044 -0.00906 0.00000 -0.00929 1.75107 A55 2.25587 0.00066 0.01864 0.00000 0.01862 2.27449 A56 2.18230 -0.00007 -0.00657 0.00000 -0.00656 2.17574 A57 1.79734 -0.00053 -0.01226 0.00000 -0.01224 1.78510 A58 1.63258 -0.00031 -0.00500 0.00000 -0.00498 1.62760 A59 1.84070 0.00039 -0.00690 0.00000 -0.00703 1.83367 A60 1.29697 0.00229 0.00162 0.00000 0.00193 1.29890 A61 1.65288 0.00002 -0.00234 0.00000 -0.00236 1.65052 A62 1.82287 -0.00020 -0.00527 0.00000 -0.00525 1.81762 A63 1.27966 0.00029 -0.00169 0.00000 -0.00165 1.27801 A64 1.47034 -0.00048 0.03395 0.00000 0.03428 1.50462 A65 1.79765 0.00026 0.00471 0.00000 0.00497 1.80262 A66 1.20996 0.00017 0.01254 0.00000 0.01236 1.22233 A67 1.57201 -0.00124 0.00414 0.00000 0.00443 1.57644 A68 1.76054 -0.00128 0.00749 0.00000 0.00763 1.76817 A69 1.24892 0.00010 0.00419 0.00000 0.00403 1.25295 A70 2.24524 0.00093 -0.00241 0.00000 -0.00236 2.24287 A71 2.19167 -0.00044 0.00177 0.00000 0.00181 2.19347 A72 1.80104 -0.00059 -0.00083 0.00000 -0.00090 1.80015 A73 2.24977 0.00033 -0.00301 0.00000 -0.00309 2.24668 A74 2.25156 0.00197 0.00521 0.00000 0.00589 2.25745 A75 1.76681 -0.00240 -0.00146 0.00000 -0.00205 1.76476 A76 1.69735 0.00343 0.06638 0.00000 0.06602 1.76336 A77 2.22273 -0.00537 -0.02247 0.00000 -0.02188 2.20085 A78 1.82081 0.00045 0.00126 0.00000 0.00153 1.82234 A79 1.83065 0.00160 0.02776 0.00000 0.02769 1.85834 A80 2.12018 -0.00078 0.01902 0.00000 0.01843 2.13861 A81 1.90470 -0.00092 -0.02331 0.00000 -0.02293 1.88177 A82 2.35184 -0.00002 0.01242 0.00000 0.01239 2.36423 A83 2.40199 -0.00047 0.01683 0.00000 0.01686 2.41885 A84 1.58138 0.00030 0.00763 0.00000 0.00767 1.58905 A85 1.54503 0.00022 0.00367 0.00000 0.00385 1.54889 A86 2.43024 0.00091 0.00035 0.00000 0.00050 2.43075 A87 1.56235 0.00270 0.01716 0.00000 0.01753 1.57988 D1 1.34739 0.01274 0.09921 0.00000 0.09937 1.44676 D2 3.07870 0.01513 0.11136 0.00000 0.11120 -3.09328 D3 -0.44540 0.01221 0.09721 0.00000 0.09717 -0.34823 D4 1.36956 0.01497 0.10090 0.00000 0.10094 1.47050 D5 2.07009 0.00293 0.01168 0.00000 0.01146 2.08155 D6 -2.14020 0.00360 0.01523 0.00000 0.01495 -2.12525 D7 -0.02640 0.00368 0.00694 0.00000 0.00668 -0.01973 D8 0.11740 0.00022 0.00362 0.00000 0.00364 0.12104 D9 2.19030 0.00089 0.00717 0.00000 0.00713 2.19743 D10 -1.97909 0.00097 -0.00113 0.00000 -0.00114 -1.98023 D11 -2.17901 -0.00069 -0.00153 0.00000 -0.00162 -2.18063 D12 -0.10612 -0.00001 0.00202 0.00000 0.00187 -0.10425 D13 2.00769 0.00007 -0.00628 0.00000 -0.00641 2.00128 D14 2.04287 0.00011 0.01087 0.00000 0.01081 2.05368 D15 -2.16742 0.00078 0.01442 0.00000 0.01430 -2.15312 D16 -0.05362 0.00086 0.00613 0.00000 0.00603 -0.04759 D17 -1.17456 -0.00576 -0.06212 0.00000 -0.06202 -1.23659 D18 -3.02799 -0.00580 -0.05325 0.00000 -0.05326 -3.08126 D19 0.85628 0.00003 -0.00417 0.00000 -0.00409 0.85219 D20 -0.99715 -0.00002 0.00470 0.00000 0.00467 -0.99248 D21 2.44223 -0.00062 -0.03776 0.00000 -0.03778 2.40444 D22 0.58880 -0.00067 -0.02890 0.00000 -0.02902 0.55977 D23 0.04604 0.00073 -0.05474 0.00000 -0.05494 -0.00891 D24 -1.80739 0.00069 -0.04587 0.00000 -0.04619 -1.85358 D25 3.04089 0.00428 0.05621 0.00000 0.05631 3.09720 D26 1.21085 0.00510 0.04973 0.00000 0.04990 1.26075 D27 0.98691 -0.00068 0.00320 0.00000 0.00325 0.99015 D28 -0.84313 0.00014 -0.00329 0.00000 -0.00316 -0.84629 D29 -0.58887 0.00037 0.03587 0.00000 0.03600 -0.55287 D30 -2.41891 0.00120 0.02938 0.00000 0.02960 -2.38931 D31 1.77214 -0.00103 0.05750 0.00000 0.05778 1.82992 D32 -0.05790 -0.00020 0.05101 0.00000 0.05137 -0.00653 D33 -1.17927 0.00365 -0.09039 0.00000 -0.08947 -1.26873 D34 1.24716 0.00288 0.10876 0.00000 0.10892 1.35607 D35 1.93539 0.00099 -0.09033 0.00000 -0.08928 1.84611 D36 -1.92138 0.00023 0.10882 0.00000 0.10911 -1.81227 D37 -3.02349 0.00029 -0.09174 0.00000 -0.09066 -3.11415 D38 -0.59707 -0.00048 0.10740 0.00000 0.10772 -0.48934 D39 0.69378 0.00054 -0.10707 0.00000 -0.10626 0.58752 D40 3.12021 -0.00022 0.09207 0.00000 0.09212 -3.07086 D41 -2.58551 0.01023 0.03557 0.00000 0.03562 -2.54990 D42 -0.43827 0.01063 0.04897 0.00000 0.04893 -0.38934 D43 1.65942 0.00397 0.03542 0.00000 0.03541 1.69483 D44 1.52472 -0.00017 0.00355 0.00000 0.00357 1.52829 D45 -1.62497 -0.00033 -0.00359 0.00000 -0.00367 -1.62864 D46 0.55715 0.00041 -0.00106 0.00000 -0.00107 0.55607 D47 -2.59254 0.00025 -0.00820 0.00000 -0.00832 -2.60085 D48 2.55017 0.00185 0.01902 0.00000 0.01928 2.56945 D49 -0.59952 0.00169 0.01187 0.00000 0.01204 -0.58748 D50 1.63432 -0.00013 -0.00278 0.00000 -0.00256 1.63175 D51 -1.54321 0.00007 0.00469 0.00000 0.00478 -1.53843 D52 2.61375 -0.00059 0.00136 0.00000 0.00157 2.61531 D53 -0.56379 -0.00039 0.00883 0.00000 0.00891 -0.55488 D54 0.62348 -0.00162 -0.02540 0.00000 -0.02547 0.59801 D55 -2.55405 -0.00141 -0.01794 0.00000 -0.01813 -2.57218 D56 1.82309 -0.00105 -0.04150 0.00000 -0.04157 1.78152 D57 -1.67988 -0.00116 0.00616 0.00000 0.00600 -1.67388 D58 0.83673 -0.00188 -0.04934 0.00000 -0.04939 0.78734 D59 -2.66625 -0.00198 -0.00169 0.00000 -0.00182 -2.66807 D60 2.78434 -0.00084 -0.02676 0.00000 -0.02674 2.75760 D61 -0.71863 -0.00094 0.02089 0.00000 0.02082 -0.69781 D62 1.46769 0.00549 0.05110 0.00000 0.05112 1.51881 D63 -1.64450 0.00092 0.02246 0.00000 0.02244 -1.62206 D64 -0.66372 0.00317 0.02875 0.00000 0.02877 -0.63494 D65 2.50728 -0.00140 0.00012 0.00000 0.00010 2.50737 D66 -2.77791 0.00576 0.03809 0.00000 0.03811 -2.73980 D67 0.39309 0.00118 0.00945 0.00000 0.00943 0.40252 D68 -1.68511 -0.00046 -0.00713 0.00000 -0.00719 -1.69230 D69 -0.39718 -0.00040 -0.00535 0.00000 -0.00543 -0.40261 D70 1.46285 -0.00033 -0.00141 0.00000 -0.00141 1.46144 D71 2.75077 -0.00028 0.00038 0.00000 0.00036 2.75113 D72 1.59327 0.00011 0.00443 0.00000 0.00444 1.59770 D73 0.27100 -0.00038 0.00585 0.00000 0.00562 0.27662 D74 -1.55448 -0.00002 -0.00112 0.00000 -0.00117 -1.55566 D75 -2.87676 -0.00050 0.00030 0.00000 0.00002 -2.87674 D76 -3.09335 -0.00226 -0.00942 0.00000 -0.00936 -3.10270 D77 0.02203 0.00176 0.01627 0.00000 0.01620 0.03823 D78 -1.68263 -0.00036 0.01704 0.00000 0.01709 -1.66554 D79 -0.37900 0.00193 0.01749 0.00000 0.01786 -0.36114 D80 1.48633 -0.00050 0.01139 0.00000 0.01154 1.49787 D81 2.78996 0.00178 0.01184 0.00000 0.01231 2.80226 D82 1.69469 0.00030 -0.01027 0.00000 -0.01029 1.68440 D83 0.40375 0.00000 -0.00791 0.00000 -0.00796 0.39579 D84 -1.47649 0.00043 -0.00398 0.00000 -0.00408 -1.48057 D85 -2.76742 0.00013 -0.00161 0.00000 -0.00175 -2.76917 D86 -1.86837 0.00100 0.03894 0.00000 0.03909 -1.82928 D87 -0.69543 0.00099 0.06082 0.00000 0.06088 -0.63455 D88 1.57155 0.00083 0.00109 0.00000 0.00155 1.57309 D89 2.74449 0.00082 0.02297 0.00000 0.02334 2.76783 D90 1.75033 0.00110 0.00135 0.00000 0.00138 1.75170 D91 0.50726 0.00117 -0.00332 0.00000 -0.00317 0.50409 D92 -1.71268 0.00132 0.04496 0.00000 0.04491 -1.66777 D93 -2.95575 0.00139 0.04029 0.00000 0.04036 -2.91539 D94 -1.79635 -0.00091 -0.00063 0.00000 -0.00063 -1.79698 D95 1.16155 -0.00086 -0.00879 0.00000 -0.00872 1.15283 D96 -0.00226 -0.00096 0.00564 0.00000 0.00571 0.00345 D97 2.95564 -0.00090 -0.00252 0.00000 -0.00238 2.95326 D98 1.79199 0.00107 0.00964 0.00000 0.00977 1.80176 D99 -0.96558 0.00096 0.01313 0.00000 0.01324 -0.95234 D100 -0.08966 0.00056 -0.00476 0.00000 -0.00477 -0.09443 D101 -2.84723 0.00045 -0.00126 0.00000 -0.00130 -2.84853 D102 -1.78745 0.00012 -0.01762 0.00000 -0.01773 -1.80518 D103 0.98065 -0.00039 -0.02354 0.00000 -0.02364 0.95701 D104 0.06172 -0.00136 -0.00601 0.00000 -0.00593 0.05578 D105 2.82982 -0.00187 -0.01193 0.00000 -0.01184 2.81798 D106 1.73205 0.00112 0.02730 0.00000 0.02721 1.75926 D107 -1.18834 0.00211 0.02197 0.00000 0.02186 -1.16649 D108 -0.03573 0.00160 0.01544 0.00000 0.01540 -0.02033 D109 -2.95612 0.00258 0.01011 0.00000 0.01004 -2.94608 D110 -2.53535 0.00143 0.10431 0.00000 0.10346 -2.43189 D111 -0.54114 0.00250 0.15393 0.00000 0.15358 -0.38756 D112 1.20667 0.00043 -0.05877 0.00000 -0.05836 1.14831 D113 -3.08231 0.00151 -0.00916 0.00000 -0.00824 -3.09055 D114 2.47271 -0.00089 -0.09277 0.00000 -0.09316 2.37956 D115 0.30705 -0.00052 -0.10120 0.00000 -0.10128 0.20576 D116 -1.36346 0.00183 0.11186 0.00000 0.11216 -1.25130 D117 2.75406 0.00220 0.10343 0.00000 0.10403 2.85809 D118 -0.59349 0.00034 0.00837 0.00000 0.00831 -0.58518 D119 2.22784 0.00045 0.00488 0.00000 0.00486 2.23270 D120 -2.41421 -0.00018 0.00914 0.00000 0.00904 -2.40517 D121 0.40713 -0.00007 0.00565 0.00000 0.00559 0.41272 D122 0.16439 0.00030 0.01523 0.00000 0.01528 0.17966 D123 1.73694 -0.00022 0.00144 0.00000 0.00148 1.73842 D124 0.75295 0.00018 -0.01219 0.00000 -0.01222 0.74073 D125 -2.25249 0.00008 -0.00596 0.00000 -0.00611 -2.25860 D126 2.55634 0.00085 -0.01724 0.00000 -0.01729 2.53906 D127 -0.44909 0.00075 -0.01102 0.00000 -0.01118 -0.46027 D128 -0.13770 -0.00087 0.00585 0.00000 0.00594 -0.13176 D129 -1.71912 -0.00045 0.01186 0.00000 0.01179 -1.70733 D130 -1.39186 -0.00025 0.03245 0.00000 0.03229 -1.35958 D131 1.59758 -0.00019 0.02735 0.00000 0.02719 1.62477 D132 1.20123 -0.00023 -0.00162 0.00000 -0.00160 1.19963 D133 -1.63805 -0.00052 -0.00465 0.00000 -0.00461 -1.64266 D134 -0.67117 -0.00033 -0.01727 0.00000 -0.01737 -0.68854 D135 2.29571 -0.00074 -0.01231 0.00000 -0.01227 2.28344 D136 -2.50510 -0.00080 -0.01144 0.00000 -0.01141 -2.51651 D137 0.46178 -0.00120 -0.00649 0.00000 -0.00631 0.45547 D138 0.16280 -0.00012 0.00573 0.00000 0.00557 0.16837 D139 1.72244 0.00007 0.00277 0.00000 0.00274 1.72518 D140 0.62548 0.00009 0.00181 0.00000 0.00182 0.62730 D141 -2.20637 0.00057 0.00616 0.00000 0.00615 -2.20022 D142 2.43514 -0.00012 -0.00303 0.00000 -0.00300 2.43214 D143 -0.39671 0.00035 0.00132 0.00000 0.00133 -0.39538 D144 -0.16571 0.00001 -0.00919 0.00000 -0.00919 -0.17490 D145 -1.74772 -0.00014 -0.00782 0.00000 -0.00780 -1.75553 D146 0.00740 0.00082 -0.04093 0.00000 -0.04075 -0.03335 D147 2.30449 0.00036 -0.01334 0.00000 -0.01366 2.29083 D148 -1.84682 0.00037 -0.02996 0.00000 -0.02974 -1.87656 D149 0.45028 -0.00009 -0.00237 0.00000 -0.00265 0.44762 D150 0.34260 0.00032 -0.03678 0.00000 -0.03671 0.30589 D151 1.71499 -0.00027 0.00265 0.00000 0.00298 1.71797 D152 0.08744 -0.00243 0.01192 0.00000 0.01230 0.09974 D153 -2.20915 0.00177 0.00367 0.00000 0.00403 -2.20513 D154 1.85798 -0.00337 0.01816 0.00000 0.01860 1.87658 D155 -0.43862 0.00083 0.00991 0.00000 0.01032 -0.42829 D156 -0.21357 -0.00084 -0.01376 0.00000 -0.01392 -0.22749 D157 -1.72159 0.00003 -0.01656 0.00000 -0.01693 -1.73852 D158 -1.21898 0.00012 0.00701 0.00000 0.00697 -1.21201 D159 1.62556 -0.00001 0.00184 0.00000 0.00183 1.62740 D160 1.30806 0.00101 0.00565 0.00000 0.00562 1.31367 D161 -1.65857 0.00166 0.00182 0.00000 0.00176 -1.65681 D162 -0.25475 -0.00176 -0.09695 0.00000 -0.09727 -0.35202 D163 1.68301 0.00034 -0.01750 0.00000 -0.01758 1.66543 D164 0.43214 0.00053 0.03699 0.00000 0.03699 0.46913 D165 -1.69875 -0.00026 0.00447 0.00000 0.00471 -1.69404 Item Value Threshold Converged? Maximum Force 0.019711 0.000450 NO RMS Force 0.003219 0.000300 NO Maximum Displacement 0.732534 0.001800 NO RMS Displacement 0.130238 0.001200 NO Predicted change in Energy=-1.399142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.820212 1.318195 0.418393 2 16 0 0.955554 -0.272196 -1.687360 3 52 0 0.306488 -0.470710 6.371940 4 6 0 -0.856443 0.173956 -2.128328 5 48 0 3.149241 -0.352524 5.926277 6 6 0 -1.613014 -1.050748 -2.585920 7 48 0 -0.642774 2.151983 5.665713 8 8 0 -2.213386 -1.809513 -1.529178 9 48 0 -0.852627 -2.401715 4.498226 10 8 0 -1.754127 -1.441534 -3.744362 11 52 0 4.613784 0.751998 1.023298 12 52 0 0.214112 3.724210 0.733003 13 1 0 -1.351517 0.650908 -1.279874 14 52 0 0.250048 -1.206921 1.345399 15 1 0 -0.807408 0.868534 -2.970870 16 52 0 5.020449 1.842977 6.176089 17 1 0 -2.649506 -2.602529 -1.927179 18 52 0 4.945259 -2.470129 5.118583 19 48 0 4.650791 -1.876564 2.226545 20 48 0 4.934449 2.478255 3.303067 21 52 0 -3.242246 2.821300 4.590422 22 52 0 0.595763 4.763359 5.858423 23 52 0 0.349903 -5.028698 4.006980 24 52 0 -3.580981 -2.432793 3.431474 25 48 0 1.522132 4.790055 3.065583 26 48 0 -2.287542 2.770314 1.800460 27 48 0 -2.625827 -1.213738 0.907114 28 48 0 1.269965 -3.918871 1.473995 29 48 0 3.411214 4.202138 5.913749 30 48 0 3.192064 -4.493844 4.136301 31 52 0 4.348161 5.318430 3.316723 32 52 0 4.036976 -4.527114 1.210838 33 48 0 -4.240145 0.377511 3.480706 34 52 0 -4.294024 1.107019 0.555771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.776900 0.000000 3 Te 6.398145 8.087831 0.000000 4 C 3.867758 1.917508 8.603636 0.000000 5 Cd 5.907149 7.923773 2.879900 9.011068 0.000000 6 C 5.140508 2.830387 9.179553 1.510526 9.778757 7 Cd 5.856268 7.905630 2.877217 8.043962 4.551904 8 O 5.463104 3.525698 8.400585 2.476777 9.298623 9 Cd 6.134072 6.787183 2.929698 7.109522 4.717358 10 O 6.141704 3.597357 10.369581 2.455038 10.897258 11 Te 2.913853 4.666829 6.975370 6.339579 5.234889 12 Te 2.909887 4.730661 7.028762 4.683760 7.225292 13 H 3.659132 2.518084 7.909314 1.091996 8.555250 14 Te 3.114638 3.251012 5.080483 3.898451 5.488147 15 H 4.312039 2.461036 9.503811 1.093033 9.813525 16 Te 6.608175 9.101162 5.254801 10.309550 2.895523 17 H 6.391569 4.299351 9.064101 3.311254 10.018221 18 Te 6.797729 8.189599 5.204496 9.652391 2.891764 19 Cd 4.635525 5.616710 6.167146 7.314314 4.273800 20 Cd 4.400632 6.949889 6.287479 8.267060 4.252236 21 Te 6.730055 8.160993 5.157969 7.605399 7.260081 22 Te 6.554568 9.078828 5.267149 9.325219 5.718139 23 Te 7.437931 7.444235 5.135189 8.134179 5.778113 24 Te 7.233357 7.172921 5.254382 6.717860 7.473115 25 Cd 4.376103 6.966912 6.331306 7.344569 6.105504 26 Cd 4.570821 5.651498 6.175083 4.921839 7.505538 27 Cd 5.139727 4.521514 6.246190 3.777607 7.699682 28 Cd 5.370654 4.836451 6.066956 5.852314 6.006106 29 Cd 6.406821 9.155697 5.628923 9.955609 4.562207 30 Cd 7.034531 7.532550 5.432332 8.799110 4.511804 31 Te 5.549120 8.234424 7.693089 9.121519 6.356643 32 Te 6.301560 5.999920 7.550359 7.562780 6.360081 33 Cd 6.854967 7.357059 5.454410 6.553788 7.817723 34 Te 6.119424 5.872984 7.581673 4.460040 9.293804 6 7 8 9 10 6 C 0.000000 7 Cd 8.904398 0.000000 8 O 1.432786 8.362221 0.000000 9 Cd 7.251788 4.705660 6.207412 0.000000 10 O 1.230697 10.134002 2.292023 8.347150 0.000000 11 Te 7.419526 7.151460 7.725718 7.204352 8.251816 12 Te 6.095396 5.247646 6.452310 7.269236 7.113766 13 H 2.160965 7.141199 2.618901 6.553917 3.257931 14 Te 4.353235 5.544771 3.833382 3.547357 5.475165 15 H 2.116797 8.732979 3.350699 8.153770 2.613615 16 Te 11.364386 5.694564 11.182137 7.438122 12.453844 17 H 1.978959 9.180652 0.988675 6.674948 2.334902 18 Te 10.216896 7.272509 9.791596 5.831382 11.157580 19 Cd 7.942106 7.488585 7.824761 5.976950 8.767210 20 Cd 9.487007 6.065803 9.634682 7.663731 10.477026 21 Te 8.315470 2.891624 7.742900 5.744446 9.479182 22 Te 10.487586 2.896618 10.279622 7.435473 11.672025 23 Te 7.946286 7.436329 6.898017 2.930604 8.796476 24 Te 6.480122 5.886006 5.183326 2.929649 7.470785 25 Cd 8.711120 4.290329 8.866805 7.708016 9.794995 26 Cd 5.856265 4.245913 5.662756 6.007229 6.983499 27 Cd 3.640555 6.156692 2.541766 4.177513 4.737930 28 Cd 5.746356 7.621308 5.059859 3.994137 6.520245 29 Cd 11.183919 4.549667 11.098344 7.987172 12.321156 30 Cd 8.951644 7.823817 8.277812 4.568098 9.792152 31 Te 10.532959 6.360312 10.832554 9.383219 11.523626 32 Te 7.643486 9.292810 7.345752 6.263582 8.222633 33 Cd 6.763556 4.567723 5.830074 4.498302 7.854350 34 Te 4.659828 6.366718 4.145145 6.300586 5.606902 11 12 13 14 15 11 Te 0.000000 12 Te 5.317465 0.000000 13 H 6.395283 3.993501 0.000000 14 Te 4.794091 4.969142 3.592853 0.000000 15 H 6.734707 4.787176 1.789660 4.904682 0.000000 16 Te 5.282695 7.501140 9.879998 7.442726 10.889458 17 H 8.527224 7.436699 3.562110 4.589651 4.065820 18 Te 5.221432 8.943541 9.504237 6.154480 10.472779 19 Cd 2.891110 7.299553 7.396675 4.537773 8.021261 20 Cd 2.877523 5.517175 7.990990 6.273485 8.655773 21 Te 8.872632 5.257504 6.538030 6.241222 8.180151 22 Te 7.457475 5.243608 8.465190 7.492073 9.751665 23 Te 7.778142 9.346163 7.943776 4.658322 9.209077 24 Te 9.115722 7.719661 6.056114 4.531143 7.718904 25 Cd 5.480432 2.878867 6.653826 6.367178 7.565966 26 Cd 7.232281 2.882301 3.854411 4.739709 5.345386 27 Cd 7.502639 5.699026 3.143832 2.909088 4.762485 28 Cd 5.762054 7.751166 5.944648 2.900248 6.855038 29 Cd 6.104600 6.106555 9.329686 7.753755 10.384899 30 Cd 6.263461 9.380141 8.743429 5.220005 9.760263 31 Te 5.116899 5.129085 8.683364 7.953670 9.269050 32 Te 5.313841 9.106424 7.877272 5.038116 8.370648 33 Cd 9.196258 6.212139 5.575126 5.218409 7.324453 34 Te 8.927131 5.215783 3.497996 5.160079 4.964933 16 17 18 19 20 16 Te 0.000000 17 H 12.010565 0.000000 18 Te 4.441493 10.360538 0.000000 19 Cd 5.437879 8.430587 2.966971 0.000000 20 Cd 2.943675 10.520752 5.270932 4.494865 0.000000 21 Te 8.470159 8.499905 9.762859 9.484613 8.284523 22 Te 5.311063 11.198378 8.472829 8.586173 5.529533 23 Te 8.587138 7.077923 5.375801 5.621702 8.824279 24 Te 9.989981 5.441656 8.691635 8.338065 9.830943 25 Cd 5.531613 9.847869 8.285101 7.411903 4.128526 26 Cd 8.568128 6.549332 9.528148 8.361549 7.382431 27 Cd 9.776050 3.156345 8.754219 7.424919 8.748096 28 Cd 8.329147 5.353784 5.374910 4.020862 7.595865 29 Cd 2.867769 12.021479 6.892368 7.216830 3.479608 30 Cd 6.903552 8.629414 2.852016 3.553196 7.234663 31 Te 4.550464 11.798621 8.016539 7.283407 2.900089 32 Te 8.136276 7.632838 4.508507 2.904108 7.366008 33 Cd 9.755577 6.376205 9.755171 9.257566 9.413706 34 Te 10.903624 4.757124 10.907778 9.576168 9.725875 21 22 23 24 25 21 Te 0.000000 22 Te 4.484388 0.000000 23 Te 8.652537 9.968584 0.000000 24 Te 5.391047 8.667173 4.745712 0.000000 25 Cd 5.375913 2.942589 9.933190 8.851281 0.000000 26 Cd 2.949228 5.362158 8.523464 5.604062 4.493719 27 Cd 5.498024 8.403559 5.746134 2.961555 7.609868 28 Cd 8.689192 9.749814 2.914488 5.437999 8.856756 29 Cd 6.922893 2.871375 9.910384 9.953632 3.467899 30 Cd 9.752841 9.767410 2.894938 7.114693 9.493466 31 Te 8.091493 4.566052 11.114206 11.089000 2.885947 32 Te 10.881537 10.943257 4.654514 8.206746 9.827215 33 Cd 2.863455 6.948037 7.111441 2.886993 7.269575 34 Te 4.508149 8.086839 8.433500 4.616099 7.327454 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.096972 0.000000 28 Cd 7.583379 4.776641 0.000000 29 Cd 7.172523 9.531211 9.499849 0.000000 30 Cd 9.394159 7.418531 3.333605 8.878482 0.000000 31 Te 7.268047 9.854540 9.909524 2.978006 9.914081 32 Te 9.674691 7.447393 2.845270 9.935229 3.045212 33 Cd 3.515877 3.429500 7.269601 8.893299 8.910535 34 Te 2.888213 2.879624 7.553852 9.882226 10.011562 31 32 33 34 31 Te 0.000000 32 Te 10.073050 0.000000 33 Cd 9.909520 9.885261 0.000000 34 Te 10.002310 10.078598 3.015017 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.379692 -0.329334 2.992935 2 16 0 -1.887757 0.311619 4.462298 3 52 0 0.105218 0.220730 -3.375610 4 6 0 -3.080973 -1.189131 4.490967 5 48 0 2.106625 1.918344 -2.189734 6 6 0 -4.519691 -0.728973 4.496649 7 48 0 0.771430 -2.424835 -2.461540 8 8 0 -5.076954 -0.499548 3.196766 9 48 0 -2.508348 0.943900 -2.266813 10 8 0 -5.230521 -0.539551 5.483288 11 52 0 2.268750 1.888667 3.042560 12 52 0 0.763561 -3.201624 2.728289 13 1 0 -2.881466 -1.854095 3.648070 14 52 0 -1.993918 0.651471 1.230842 15 1 0 -2.895811 -1.713219 5.432119 16 52 0 4.878200 1.407410 -1.525375 17 1 0 -6.001973 -0.169668 3.310774 18 52 0 1.877321 4.677327 -1.354429 19 48 0 1.093252 3.971932 1.418758 20 48 0 4.277463 0.801986 1.292035 21 52 0 -1.064714 -4.609577 -1.995738 22 52 0 3.314663 -3.659142 -1.829998 23 52 0 -3.376737 3.728334 -1.981740 24 52 0 -4.859029 -0.779941 -1.974381 25 48 0 3.110091 -3.151328 1.061213 26 48 0 -1.294648 -4.023637 0.885538 27 48 0 -4.235833 -1.171527 0.894260 28 48 0 -2.847913 3.398936 0.865378 29 48 0 5.046321 -1.442473 -1.253340 30 48 0 -0.939428 5.114827 -1.262138 31 52 0 5.570814 -1.767515 1.660038 32 52 0 -1.282200 5.614807 1.722127 33 48 0 -3.625456 -3.371681 -1.664692 34 52 0 -4.162480 -4.030809 1.227968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0116290 0.0113483 0.0082681 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3325.7594913915 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12272 LenP2D= 30611. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.140879406 A.U. after 15 cycles Convg = 0.5248D-08 -V/T = 2.2245 = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7536, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12272 LenP2D= 30611. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000560384 -0.000796007 -0.000546371 2 16 -0.001127893 -0.000527987 -0.000025107 3 52 -0.000100590 -0.000099664 0.000228709 4 6 -0.001641659 -0.001532674 -0.000263820 5 48 0.000490508 -0.000039277 0.000178075 6 6 0.000607662 -0.000266883 -0.001264717 7 48 -0.000374377 0.000550110 0.000153180 8 8 0.000176538 0.000967358 0.000916032 9 48 -0.000045751 0.000598221 0.000149390 10 8 0.000379937 -0.000010309 0.000252720 11 52 0.000476218 0.000694295 -0.000655218 12 52 0.000795280 0.000186397 -0.000669520 13 1 0.000813278 -0.000070191 -0.000118390 14 52 0.000733715 0.000588858 0.001587414 15 1 0.000004603 -0.000115906 0.000743910 16 52 -0.000358778 -0.000022550 -0.000084118 17 1 0.000646763 0.001856725 0.000712443 18 52 -0.000415798 -0.000195328 -0.000351883 19 48 -0.000303805 0.000422535 0.000633078 20 48 -0.000170890 -0.000000421 -0.000021756 21 52 0.000010718 -0.000470274 -0.000303115 22 52 0.000251887 -0.000447143 0.000130343 23 52 -0.000030360 -0.000421996 0.000568898 24 52 0.000145383 0.000398319 0.000254376 25 48 -0.000567013 -0.000193293 0.000014559 26 48 -0.000033028 0.000677335 0.001306492 27 48 -0.001014048 -0.000348992 -0.002233334 28 48 0.000376780 -0.000323350 -0.000789848 29 48 -0.000006001 0.000086830 0.000275144 30 48 0.000113987 -0.000100643 -0.000285828 31 52 0.000261572 0.000126392 -0.000108831 32 52 -0.000218980 -0.000105248 -0.000024159 33 48 0.000347984 -0.000600274 -0.000005537 34 52 0.000336543 -0.000464969 -0.000353209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233334 RMS 0.000608490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006371752 RMS 0.000758962 Search for a local minimum. Step number 70 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 65 64 67 66 69 68 70 ITU= 0 -1 0 -1 0 -1 1 0 0 -1 0 0 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 0 0 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 ITU= 0 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00181 0.00264 0.00588 0.00884 Eigenvalues --- 0.01016 0.01112 0.01215 0.01383 0.01474 Eigenvalues --- 0.01529 0.01653 0.01778 0.01835 0.01935 Eigenvalues --- 0.02117 0.02563 0.02634 0.02798 0.03161 Eigenvalues --- 0.03827 0.04069 0.04253 0.04612 0.04658 Eigenvalues --- 0.04974 0.05128 0.05720 0.05816 0.06012 Eigenvalues --- 0.06083 0.06257 0.06337 0.06368 0.06446 Eigenvalues --- 0.06543 0.06617 0.06776 0.06878 0.06987 Eigenvalues --- 0.07046 0.07162 0.07170 0.07286 0.07322 Eigenvalues --- 0.07545 0.07588 0.07617 0.07652 0.07733 Eigenvalues --- 0.07735 0.07874 0.07930 0.08056 0.08113 Eigenvalues --- 0.08289 0.08383 0.08453 0.08703 0.08873 Eigenvalues --- 0.08896 0.08939 0.09243 0.09474 0.09780 Eigenvalues --- 0.10529 0.10766 0.11070 0.11171 0.11613 Eigenvalues --- 0.12122 0.12880 0.13082 0.13489 0.13722 Eigenvalues --- 0.13904 0.14662 0.14755 0.15415 0.16337 Eigenvalues --- 0.17089 0.17213 0.18208 0.19840 0.20539 Eigenvalues --- 0.24027 0.25108 0.26666 0.28524 0.33108 Eigenvalues --- 0.37354 0.38152 0.43789 0.55607 0.83127 Eigenvalues --- 0.99666 RFO step: Lambda=-1.08485088D-03 EMin= 1.10705330D-03 Quartic linear search produced a step of 0.02690. Maximum step size ( 0.144) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.03171004 RMS(Int)= 0.00078776 Iteration 2 RMS(Cart)= 0.00140894 RMS(Int)= 0.00042959 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00042959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.24758 -0.00085 0.00036 -0.01041 -0.01005 5.23753 R2 12.09074 -0.00006 -0.00020 0.07671 0.07598 12.16672 R3 5.50638 0.00001 -0.00006 0.00903 0.00896 5.51534 R4 5.49889 0.00000 0.00009 -0.00899 -0.00901 5.48988 R5 5.88581 -0.00032 0.00010 0.01328 0.01450 5.90031 R6 3.62357 -0.00097 0.00013 -0.00300 -0.00287 3.62069 R7 5.44222 0.00012 -0.00003 0.00391 0.00382 5.44605 R8 5.43715 0.00017 0.00007 -0.00213 -0.00205 5.43510 R9 5.53633 0.00015 0.00017 0.00480 0.00487 5.54120 R10 2.85448 -0.00316 -0.00005 -0.00533 -0.00538 2.84910 R11 2.06357 -0.00049 0.00002 -0.00068 -0.00065 2.06292 R12 2.06553 -0.00065 0.00001 -0.00101 -0.00100 2.06453 R13 5.47174 -0.00005 0.00006 0.00033 0.00040 5.47214 R14 5.46464 -0.00010 0.00005 0.00051 0.00056 5.46521 R15 2.70757 -0.00064 0.00032 0.00232 0.00265 2.71022 R16 2.32568 -0.00028 -0.00008 -0.00077 -0.00085 2.32483 R17 5.46438 -0.00005 -0.00001 0.00309 0.00309 5.46747 R18 5.47381 -0.00014 0.00003 0.00040 0.00043 5.47424 R19 1.86833 -0.00206 0.00003 -0.00237 -0.00234 1.86599 R20 5.53804 0.00044 0.00024 0.00126 0.00117 5.53921 R21 5.53623 -0.00005 0.00022 -0.00104 -0.00125 5.53498 R22 5.46341 0.00013 0.00007 -0.00238 -0.00278 5.46062 R23 5.43773 0.00012 0.00004 0.00055 0.00062 5.43835 R24 5.44027 0.00003 0.00006 0.00477 0.00500 5.44527 R25 5.44676 0.00025 0.00001 0.00434 0.00385 5.45061 R26 5.49738 0.00036 0.00040 0.01934 0.02056 5.51794 R27 5.48067 0.00003 0.00024 0.00877 0.00970 5.49038 R28 5.56274 0.00038 0.00005 0.00064 0.00079 5.56353 R29 5.41930 -0.00008 0.00007 0.00039 0.00052 5.41982 R30 5.60676 -0.00042 0.00008 -0.00555 -0.00553 5.60123 R31 5.38953 -0.00004 0.00006 -0.00110 -0.00120 5.38833 R32 5.48797 0.00034 -0.00012 0.00987 0.00955 5.49752 R33 5.48037 -0.00007 -0.00009 0.00744 0.00734 5.48771 R34 5.57323 -0.00045 0.00017 -0.01234 -0.01232 5.56091 R35 5.41115 0.00008 0.00008 -0.00102 -0.00108 5.41006 R36 5.56069 0.00043 0.00005 0.00606 0.00629 5.56698 R37 5.42611 -0.00014 0.00010 -0.00105 -0.00091 5.42521 R38 5.50758 0.00034 -0.00025 0.01560 0.01561 5.52319 R39 5.47064 -0.00006 0.00023 -0.00668 -0.00668 5.46396 R40 5.59653 0.00054 0.00015 0.00901 0.00959 5.60612 R41 5.45563 -0.00057 0.00007 -0.00932 -0.00950 5.44613 R42 5.45365 0.00016 0.00009 -0.00110 -0.00102 5.45263 R43 5.45793 0.00068 -0.00023 0.00647 0.00602 5.46395 R44 5.44170 -0.00052 0.00034 0.00227 0.00293 5.44463 R45 5.37678 -0.00042 0.00008 -0.00748 -0.00717 5.36961 A1 2.06215 -0.00153 -0.00050 -0.03940 -0.04021 2.02193 A2 1.92267 0.00096 -0.00004 -0.02639 -0.02707 1.89560 A3 1.96457 -0.00026 0.00014 0.03159 0.03212 1.99669 A4 1.16408 -0.00156 -0.00004 0.00194 0.00212 1.16620 A5 1.55012 0.00017 0.00012 -0.00118 -0.00112 1.54899 A6 1.57079 0.00016 0.00013 0.00756 0.00781 1.57861 A7 0.89836 0.00005 -0.00046 -0.04205 -0.04261 0.85575 A8 2.30149 -0.00029 -0.00003 0.00797 0.00757 2.30906 A9 1.83796 0.00013 -0.00009 -0.01505 -0.01504 1.82292 A10 1.93897 0.00033 0.00003 -0.00977 -0.00972 1.92925 A11 1.91280 -0.00637 0.00042 0.00084 0.00126 1.91406 A12 1.17124 -0.00001 -0.00005 -0.00233 -0.00230 1.16894 A13 1.15359 0.00005 -0.00005 -0.00686 -0.00689 1.14670 A14 1.24799 -0.00017 -0.00015 -0.00209 -0.00278 1.24521 A15 1.82376 0.00009 -0.00008 -0.00358 -0.00363 1.82013 A16 1.89507 -0.00017 -0.00014 -0.00096 -0.00141 1.89366 A17 1.88945 -0.00007 -0.00005 -0.00760 -0.00792 1.88154 A18 1.93299 0.00046 -0.00016 -0.00358 -0.00374 1.92925 A19 1.92982 -0.00049 -0.00009 -0.00389 -0.00398 1.92585 A20 1.85743 -0.00035 0.00017 0.00295 0.00313 1.86056 A21 1.94166 -0.00116 0.00004 0.00134 0.00137 1.94304 A22 1.87987 0.00180 -0.00001 0.00368 0.00367 1.88354 A23 1.91953 -0.00016 0.00005 -0.00023 -0.00018 1.91934 A24 2.28587 -0.00018 0.00006 -0.00213 -0.00216 2.28370 A25 2.24752 -0.00006 0.00006 -0.00133 -0.00129 2.24623 A26 1.74973 0.00024 -0.00012 0.00352 0.00350 1.75323 A27 1.99963 -0.00561 0.00006 -0.00778 -0.00771 1.99192 A28 2.21433 0.00267 0.00011 0.00621 0.00632 2.22066 A29 2.06922 0.00294 -0.00018 0.00156 0.00139 2.07060 A30 2.21287 -0.00023 -0.00007 0.00117 0.00098 2.21385 A31 2.29746 -0.00010 0.00003 0.00423 0.00431 2.30177 A32 1.77261 0.00033 0.00004 -0.00520 -0.00514 1.76747 A33 1.88883 -0.00017 -0.00005 -0.00096 -0.00101 1.88783 A34 2.13612 0.00008 -0.00009 -0.00434 -0.00410 2.13202 A35 2.22475 0.00035 0.00002 0.00822 0.00869 2.23344 A36 1.88767 -0.00043 -0.00002 -0.00289 -0.00364 1.88403 A37 1.84974 -0.00029 -0.00013 -0.00489 -0.00519 1.84455 A38 1.72616 -0.00003 -0.00005 -0.00547 -0.00527 1.72089 A39 1.78674 -0.00011 0.00012 -0.01667 -0.01658 1.77016 A40 1.71423 0.00009 -0.00007 -0.01001 -0.01001 1.70423 A41 1.81878 -0.00026 -0.00007 -0.00908 -0.00954 1.80925 A42 1.78934 -0.00033 -0.00002 -0.01428 -0.01445 1.77488 A43 2.04365 -0.00022 -0.00054 -0.00994 -0.01359 2.03005 A44 2.20682 0.00004 -0.00004 -0.00868 -0.01182 2.19500 A45 1.93065 -0.00014 -0.00009 -0.03989 -0.04278 1.88787 A46 1.63139 0.00022 0.00013 -0.00216 -0.00209 1.62930 A47 1.82682 0.00022 0.00004 0.00505 0.00512 1.83194 A48 1.28365 0.00002 -0.00005 0.00163 0.00151 1.28517 A49 1.63495 -0.00012 0.00007 -0.00285 -0.00286 1.63209 A50 1.80701 0.00028 0.00006 0.00215 0.00231 1.80932 A51 1.31318 0.00020 0.00000 -0.00036 -0.00065 1.31253 A52 2.20042 0.00045 -0.00011 0.01302 0.01297 2.21338 A53 2.32066 -0.00012 0.00004 -0.00881 -0.00963 2.31103 A54 1.75107 -0.00029 0.00007 -0.00096 -0.00033 1.75074 A55 2.27449 -0.00018 -0.00016 0.01672 0.01654 2.29103 A56 2.17574 0.00010 0.00006 -0.01312 -0.01320 2.16254 A57 1.78510 0.00008 0.00011 -0.00077 -0.00054 1.78455 A58 1.62760 -0.00015 0.00004 0.00474 0.00475 1.63236 A59 1.83367 0.00009 0.00006 0.00466 0.00486 1.83853 A60 1.29890 0.00012 -0.00001 -0.00107 -0.00150 1.29740 A61 1.65052 0.00010 0.00002 0.00674 0.00673 1.65726 A62 1.81762 0.00016 0.00005 0.00180 0.00175 1.81938 A63 1.27801 0.00002 0.00002 0.00140 0.00147 1.27948 A64 1.50462 0.00005 -0.00028 -0.00859 -0.00928 1.49535 A65 1.80262 0.00000 -0.00003 0.00225 0.00210 1.80472 A66 1.22233 -0.00012 -0.00011 -0.00205 -0.00181 1.22051 A67 1.57644 0.00037 -0.00003 0.00177 0.00134 1.57778 A68 1.76817 -0.00030 -0.00006 -0.00145 -0.00165 1.76653 A69 1.25295 0.00025 -0.00004 0.00131 0.00174 1.25469 A70 2.24287 0.00007 0.00002 0.00607 0.00611 2.24898 A71 2.19347 -0.00011 -0.00001 -0.00485 -0.00489 2.18858 A72 1.80015 0.00003 0.00001 0.00119 0.00116 1.80130 A73 2.24668 0.00060 0.00002 0.01356 0.01381 2.26049 A74 2.25745 -0.00091 -0.00003 -0.01571 -0.01648 2.24098 A75 1.76476 0.00030 0.00000 0.00384 0.00429 1.76905 A76 1.76336 -0.00059 -0.00058 -0.02388 -0.02438 1.73898 A77 2.20085 -0.00049 0.00021 -0.02443 -0.02447 2.17639 A78 1.82234 0.00017 0.00000 -0.00403 -0.00499 1.81736 A79 1.85834 -0.00022 -0.00024 -0.01670 -0.01676 1.84158 A80 2.13861 -0.00012 -0.00018 -0.00304 -0.00306 2.13555 A81 1.88177 0.00007 0.00021 -0.00421 -0.00447 1.87730 A82 2.36423 -0.00016 -0.00011 -0.00609 -0.00615 2.35808 A83 2.41885 -0.00025 -0.00014 -0.00305 -0.00329 2.41556 A84 1.58905 -0.00015 -0.00006 0.00051 0.00038 1.58943 A85 1.54889 0.00007 -0.00003 -0.00685 -0.00718 1.54170 A86 2.43075 0.00023 0.00000 -0.00497 -0.00509 2.42566 A87 1.57988 0.00054 -0.00014 0.00672 0.00634 1.58622 D1 1.44676 0.00029 -0.00085 0.05160 0.04981 1.49658 D2 -3.09328 0.00037 -0.00096 0.01578 0.01548 -3.07781 D3 -0.34823 0.00110 -0.00084 0.04335 0.04264 -0.30559 D4 1.47050 0.00107 -0.00087 0.02217 0.02145 1.49196 D5 2.08155 0.00068 -0.00011 -0.03447 -0.03432 2.04723 D6 -2.12525 0.00078 -0.00014 -0.03246 -0.03233 -2.15758 D7 -0.01973 0.00077 -0.00007 -0.03617 -0.03593 -0.05565 D8 0.12104 -0.00022 -0.00003 0.00436 0.00409 0.12513 D9 2.19743 -0.00012 -0.00006 0.00637 0.00608 2.20351 D10 -1.98023 -0.00013 0.00001 0.00266 0.00248 -1.97775 D11 -2.18063 0.00007 0.00001 -0.00342 -0.00331 -2.18394 D12 -0.10425 0.00017 -0.00002 -0.00141 -0.00132 -0.10557 D13 2.00128 0.00017 0.00005 -0.00512 -0.00492 1.99636 D14 2.05368 -0.00021 -0.00010 -0.00087 -0.00082 2.05285 D15 -2.15312 -0.00012 -0.00013 0.00115 0.00116 -2.15196 D16 -0.04759 -0.00012 -0.00006 -0.00256 -0.00244 -0.05003 D17 -1.23659 0.00126 0.00054 0.03504 0.03538 -1.20120 D18 -3.08126 0.00146 0.00046 0.05591 0.05605 -3.02520 D19 0.85219 -0.00015 0.00004 -0.01294 -0.01268 0.83951 D20 -0.99248 0.00005 -0.00004 0.00793 0.00798 -0.98449 D21 2.40444 0.00023 0.00032 -0.00413 -0.00342 2.40102 D22 0.55977 0.00043 0.00025 0.01674 0.01725 0.57702 D23 -0.00891 -0.00023 0.00047 0.02853 0.02926 0.02035 D24 -1.85358 -0.00003 0.00039 0.04940 0.04993 -1.80365 D25 3.09720 -0.00185 -0.00048 -0.04002 -0.04077 3.05643 D26 1.26075 -0.00147 -0.00042 -0.01996 -0.02066 1.24010 D27 0.99015 -0.00016 -0.00003 -0.00771 -0.00782 0.98234 D28 -0.84629 0.00022 0.00003 0.01235 0.01230 -0.83399 D29 -0.55287 -0.00054 -0.00031 -0.01271 -0.01322 -0.56609 D30 -2.38931 -0.00016 -0.00025 0.00735 0.00690 -2.38242 D31 1.82992 -0.00014 -0.00049 -0.04777 -0.04834 1.78158 D32 -0.00653 0.00024 -0.00043 -0.02771 -0.02822 -0.03475 D33 -1.26873 0.00143 0.00080 0.04415 0.04475 -1.22398 D34 1.35607 0.00063 -0.00093 -0.10541 -0.10679 1.24928 D35 1.84611 0.00053 0.00081 0.07587 0.07701 1.92312 D36 -1.81227 -0.00027 -0.00093 -0.07369 -0.07453 -1.88680 D37 -3.11415 0.00067 0.00082 0.06731 0.06858 -3.04557 D38 -0.48934 -0.00012 -0.00092 -0.08224 -0.08297 -0.57231 D39 0.58752 0.00059 0.00094 0.08344 0.08449 0.67201 D40 -3.07086 -0.00021 -0.00079 -0.06612 -0.06705 -3.13791 D41 -2.54990 0.00364 -0.00030 -0.02621 -0.02653 -2.57642 D42 -0.38934 0.00214 -0.00042 -0.02976 -0.03018 -0.41951 D43 1.69483 0.00146 -0.00031 -0.03042 -0.03072 1.66411 D44 1.52829 -0.00008 -0.00003 -0.00386 -0.00381 1.52449 D45 -1.62864 0.00007 0.00003 0.00229 0.00256 -1.62608 D46 0.55607 -0.00007 0.00001 0.00359 0.00364 0.55971 D47 -2.60085 0.00009 0.00007 0.00974 0.01000 -2.59086 D48 2.56945 -0.00019 -0.00016 -0.00731 -0.00781 2.56164 D49 -0.58748 -0.00003 -0.00010 -0.00116 -0.00145 -0.58892 D50 1.63175 -0.00015 0.00003 -0.00605 -0.00630 1.62545 D51 -1.53843 0.00004 -0.00004 0.00496 0.00479 -1.53364 D52 2.61531 -0.00020 -0.00001 -0.01060 -0.01081 2.60451 D53 -0.55488 -0.00001 -0.00007 0.00041 0.00029 -0.55459 D54 0.59801 -0.00001 0.00022 -0.00437 -0.00398 0.59403 D55 -2.57218 0.00018 0.00015 0.00664 0.00712 -2.56506 D56 1.78152 0.00016 0.00036 0.00232 0.00269 1.78422 D57 -1.67388 0.00011 -0.00006 0.00611 0.00621 -1.66767 D58 0.78734 0.00017 0.00042 0.00586 0.00636 0.79370 D59 -2.66807 0.00012 0.00001 0.00965 0.00988 -2.65819 D60 2.75760 0.00016 0.00023 -0.00263 -0.00251 2.75509 D61 -0.69781 0.00011 -0.00018 0.00116 0.00101 -0.69680 D62 1.51881 -0.00006 -0.00044 0.01162 0.01118 1.52998 D63 -1.62206 -0.00048 -0.00019 0.01213 0.01194 -1.61012 D64 -0.63494 0.00106 -0.00025 0.01822 0.01798 -0.61697 D65 2.50737 0.00064 0.00000 0.01874 0.01874 2.52611 D66 -2.73980 0.00080 -0.00033 0.01534 0.01501 -2.72479 D67 0.40252 0.00038 -0.00008 0.01586 0.01577 0.41829 D68 -1.69230 0.00007 0.00006 -0.00662 -0.00650 -1.69881 D69 -0.40261 0.00014 0.00004 -0.00555 -0.00555 -0.40816 D70 1.46144 -0.00005 0.00001 -0.01148 -0.01153 1.44991 D71 2.75113 0.00002 0.00000 -0.01041 -0.01058 2.74055 D72 1.59770 0.00022 -0.00004 -0.00121 -0.00123 1.59648 D73 0.27662 0.00005 -0.00006 -0.00019 0.00011 0.27673 D74 -1.55566 0.00034 0.00001 0.00348 0.00364 -1.55202 D75 -2.87674 0.00017 -0.00001 0.00451 0.00497 -2.87177 D76 -3.10270 -0.00049 0.00008 -0.01877 -0.01869 -3.12140 D77 0.03823 -0.00011 -0.00014 -0.01924 -0.01938 0.01885 D78 -1.66554 -0.00026 -0.00015 -0.00342 -0.00357 -1.66911 D79 -0.36114 -0.00017 -0.00014 -0.00334 -0.00393 -0.36507 D80 1.49787 -0.00040 -0.00009 -0.01192 -0.01210 1.48576 D81 2.80226 -0.00032 -0.00009 -0.01184 -0.01246 2.78980 D82 1.68440 -0.00001 0.00009 -0.00021 -0.00011 1.68429 D83 0.39579 -0.00006 0.00007 -0.00329 -0.00326 0.39253 D84 -1.48057 0.00014 0.00003 0.00884 0.00899 -1.47158 D85 -2.76917 0.00010 0.00001 0.00576 0.00583 -2.76334 D86 -1.82928 -0.00013 -0.00033 -0.00452 -0.00510 -1.83438 D87 -0.63455 -0.00024 -0.00052 -0.00942 -0.00998 -0.64453 D88 1.57309 -0.00020 0.00000 -0.00956 -0.01007 1.56302 D89 2.76783 -0.00031 -0.00019 -0.01447 -0.01495 2.75288 D90 1.75170 0.00011 -0.00001 0.00673 0.00697 1.75867 D91 0.50409 -0.00024 0.00003 0.00493 0.00482 0.50890 D92 -1.66777 0.00013 -0.00039 0.00954 0.00966 -1.65811 D93 -2.91539 -0.00023 -0.00034 0.00774 0.00751 -2.90787 D94 -1.79698 0.00008 0.00001 -0.00939 -0.00984 -1.80682 D95 1.15283 0.00039 0.00008 0.01874 0.01831 1.17114 D96 0.00345 -0.00008 -0.00005 -0.02249 -0.02259 -0.01914 D97 2.95326 0.00024 0.00003 0.00564 0.00556 2.95882 D98 1.80176 -0.00025 -0.00008 0.00242 0.00237 1.80413 D99 -0.95234 -0.00030 -0.00011 -0.00811 -0.00818 -0.96052 D100 -0.09443 0.00009 0.00004 0.01310 0.01310 -0.08133 D101 -2.84853 0.00004 0.00001 0.00257 0.00255 -2.84598 D102 -1.80518 0.00038 0.00015 -0.00158 -0.00130 -1.80649 D103 0.95701 0.00037 0.00020 0.00804 0.00831 0.96532 D104 0.05578 0.00007 0.00005 -0.01694 -0.01689 0.03889 D105 2.81798 0.00005 0.00011 -0.00731 -0.00728 2.81070 D106 1.75926 -0.00020 -0.00024 -0.00191 -0.00180 1.75747 D107 -1.16649 -0.00021 -0.00019 -0.01501 -0.01471 -1.18120 D108 -0.02033 -0.00012 -0.00013 0.01571 0.01572 -0.00461 D109 -2.94608 -0.00013 -0.00009 0.00260 0.00280 -2.94327 D110 -2.43189 -0.00009 -0.00092 -0.05450 -0.05529 -2.48718 D111 -0.38756 -0.00069 -0.00133 -0.09647 -0.09685 -0.48441 D112 1.14831 0.00053 0.00052 0.06491 0.06376 1.21207 D113 -3.09055 -0.00007 0.00010 0.02294 0.02221 -3.06834 D114 2.37956 0.00018 0.00079 0.06740 0.06800 2.44755 D115 0.20576 0.00040 0.00087 0.09217 0.09272 0.29848 D116 -1.25130 -0.00060 -0.00095 -0.06744 -0.06713 -1.31843 D117 2.85809 -0.00038 -0.00087 -0.04266 -0.04241 2.81568 D118 -0.58518 0.00008 -0.00007 -0.00028 -0.00032 -0.58551 D119 2.23270 0.00014 -0.00004 0.00539 0.00545 2.23815 D120 -2.40517 -0.00009 -0.00008 -0.00615 -0.00624 -2.41141 D121 0.41272 -0.00003 -0.00005 -0.00048 -0.00047 0.41225 D122 0.17966 -0.00019 -0.00013 -0.00041 -0.00053 0.17914 D123 1.73842 -0.00002 -0.00001 -0.00381 -0.00389 1.73453 D124 0.74073 -0.00007 0.00010 0.01680 0.01704 0.75777 D125 -2.25860 -0.00030 0.00005 -0.00280 -0.00267 -2.26127 D126 2.53906 0.00025 0.00015 0.01975 0.02016 2.55922 D127 -0.46027 0.00003 0.00009 0.00015 0.00045 -0.45982 D128 -0.13176 -0.00006 -0.00005 -0.00488 -0.00505 -0.13681 D129 -1.70733 0.00010 -0.00010 -0.00120 -0.00125 -1.70858 D130 -1.35958 -0.00022 -0.00028 -0.02069 -0.02068 -1.38026 D131 1.62477 0.00010 -0.00024 0.00381 0.00362 1.62839 D132 1.19963 0.00009 0.00001 0.01178 0.01162 1.21125 D133 -1.64266 0.00011 0.00004 -0.00062 -0.00065 -1.64331 D134 -0.68854 0.00030 0.00015 -0.01078 -0.01075 -0.69930 D135 2.28344 0.00017 0.00011 -0.00288 -0.00295 2.28049 D136 -2.51651 0.00017 0.00010 -0.01434 -0.01452 -2.53104 D137 0.45547 0.00004 0.00006 -0.00644 -0.00672 0.44875 D138 0.16837 0.00011 -0.00005 0.00913 0.00931 0.17768 D139 1.72518 -0.00004 -0.00002 0.01261 0.01263 1.73780 D140 0.62730 -0.00019 -0.00002 0.01310 0.01311 0.64040 D141 -2.20022 -0.00015 -0.00005 0.00648 0.00646 -2.19376 D142 2.43214 -0.00006 0.00003 0.01304 0.01301 2.44515 D143 -0.39538 -0.00002 -0.00001 0.00642 0.00637 -0.38901 D144 -0.17490 0.00017 0.00008 0.00505 0.00517 -0.16973 D145 -1.75553 0.00011 0.00007 -0.00200 -0.00190 -1.75743 D146 -0.03335 -0.00007 0.00036 0.02873 0.02897 -0.00438 D147 2.29083 -0.00033 0.00011 0.00991 0.01041 2.30124 D148 -1.87656 -0.00006 0.00026 0.02255 0.02269 -1.85387 D149 0.44762 -0.00033 0.00001 0.00373 0.00412 0.45174 D150 0.30589 0.00010 0.00032 0.00985 0.01008 0.31597 D151 1.71797 0.00012 -0.00001 -0.00116 -0.00158 1.71639 D152 0.09974 -0.00003 -0.00009 -0.03598 -0.03598 0.06377 D153 -2.20513 0.00076 -0.00002 0.00646 0.00602 -2.19910 D154 1.87658 -0.00048 -0.00014 -0.03818 -0.03827 1.83831 D155 -0.42829 0.00031 -0.00007 0.00425 0.00373 -0.42456 D156 -0.22749 0.00017 0.00011 -0.00813 -0.00785 -0.23535 D157 -1.73852 -0.00039 0.00013 -0.01082 -0.01023 -1.74876 D158 -1.21201 -0.00003 -0.00006 -0.01568 -0.01573 -1.22774 D159 1.62740 -0.00003 -0.00002 -0.00673 -0.00681 1.62058 D160 1.31367 0.00028 -0.00005 0.01723 0.01670 1.33037 D161 -1.65681 0.00020 -0.00002 0.00515 0.00484 -1.65197 D162 -0.35202 0.00004 0.00083 0.04362 0.04389 -0.30813 D163 1.66543 -0.00094 0.00015 -0.00884 -0.00842 1.65701 D164 0.46913 -0.00025 -0.00032 -0.03524 -0.03524 0.43389 D165 -1.69404 0.00010 -0.00003 -0.00456 -0.00459 -1.69863 Item Value Threshold Converged? Maximum Force 0.006372 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.182144 0.001800 NO RMS Displacement 0.032694 0.001200 NO Predicted change in Energy=-5.867375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.808582 1.369986 0.405953 2 16 0 0.961126 -0.308339 -1.630394 3 52 0 0.305647 -0.488948 6.384071 4 6 0 -0.838794 0.129513 -2.119868 5 48 0 3.147753 -0.367610 5.922343 6 6 0 -1.581552 -1.105226 -2.563521 7 48 0 -0.639130 2.137012 5.688475 8 8 0 -2.212764 -1.825078 -1.495684 9 48 0 -0.864551 -2.394427 4.487226 10 8 0 -1.690852 -1.536269 -3.710591 11 52 0 4.605905 0.781281 0.994682 12 52 0 0.206938 3.772496 0.725933 13 1 0 -1.348462 0.622727 -1.290001 14 52 0 0.251708 -1.130418 1.441785 15 1 0 -0.773847 0.807732 -2.973894 16 52 0 5.015757 1.830324 6.177129 17 1 0 -2.653961 -2.620764 -1.879431 18 52 0 4.934073 -2.479042 5.076798 19 48 0 4.614713 -1.845451 2.198928 20 48 0 4.923796 2.468267 3.304453 21 52 0 -3.233505 2.816187 4.602705 22 52 0 0.597621 4.749850 5.876173 23 52 0 0.335159 -5.018737 3.971708 24 52 0 -3.585468 -2.417284 3.403229 25 48 0 1.518420 4.797041 3.078257 26 48 0 -2.276376 2.795048 1.820082 27 48 0 -2.613148 -1.195293 0.880880 28 48 0 1.236699 -3.863737 1.442745 29 48 0 3.414194 4.196211 5.925598 30 48 0 3.175749 -4.489859 4.079156 31 52 0 4.346477 5.314210 3.323593 32 52 0 3.993506 -4.486895 1.150068 33 48 0 -4.234737 0.390035 3.459280 34 52 0 -4.271676 1.136457 0.544134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.771582 0.000000 3 Te 6.438350 8.043253 0.000000 4 C 3.863566 1.915988 8.602862 0.000000 5 Cd 5.936597 7.863122 2.881923 8.989819 0.000000 6 C 5.141738 2.823291 9.165192 1.507680 9.742705 7 Cd 5.872365 7.880762 2.876130 8.064747 4.546242 8 O 5.476850 3.520259 8.379630 2.469378 9.267497 9 Cd 6.162243 6.716408 2.932275 7.072809 4.718700 10 O 6.135005 3.587202 10.343360 2.455856 10.843029 11 Te 2.918594 4.621981 7.010792 6.306344 5.265738 12 Te 2.905117 4.772242 7.084079 4.739564 7.265779 13 H 3.660817 2.513354 7.928637 1.091651 8.556555 14 Te 3.122311 3.258431 4.984033 3.932174 5.389281 15 H 4.290505 2.461857 9.508849 1.092502 9.793029 16 Te 6.618486 9.053801 5.254234 10.296052 2.895733 17 H 6.408070 4.298626 9.032685 3.304038 9.980194 18 Te 6.811792 8.092137 5.204975 9.587625 2.892063 19 Cd 4.629057 5.511363 6.158212 7.231406 4.266123 20 Cd 4.394552 6.911223 6.289393 8.252301 4.248515 21 Te 6.717653 8.136898 5.159726 7.625343 7.252479 22 Te 6.543181 9.059026 5.271453 9.345987 5.717841 23 Te 7.463336 7.345968 5.132189 8.061634 5.774829 24 Te 7.240363 7.103276 5.267322 6.673454 7.475518 25 Cd 4.355469 6.967559 6.351449 7.373112 6.116958 26 Cd 4.551642 5.658464 6.187203 4.969399 7.500142 27 Cd 5.133996 4.457424 6.269243 3.729335 7.699961 28 Cd 5.365990 4.707545 6.055805 5.739854 5.995151 29 Cd 6.405624 9.132443 5.641274 9.967721 4.571593 30 Cd 7.049776 7.415431 5.436673 8.711088 4.515646 31 Te 5.523626 8.222874 7.705289 9.132327 6.361880 32 Te 6.295289 5.864011 7.548422 7.440082 6.360693 33 Cd 6.841404 7.306812 5.471938 6.536604 7.819326 34 Te 6.086310 5.847925 7.595966 4.460440 9.286296 6 7 8 9 10 6 C 0.000000 7 Cd 8.916037 0.000000 8 O 1.434187 8.353839 0.000000 9 Cd 7.203414 4.693373 6.159306 0.000000 10 O 1.230249 10.146012 2.293821 8.283925 0.000000 11 Te 7.382706 7.167990 7.712929 7.225570 8.195107 12 Te 6.149096 5.293152 6.490252 7.302489 7.174074 13 H 2.159168 7.176026 2.604050 6.535575 3.261556 14 Te 4.404993 5.431764 3.896781 3.481158 5.521344 15 H 2.116649 8.764803 3.344739 8.119751 2.622587 16 Te 11.337588 5.684240 11.157309 7.435208 12.412878 17 H 1.978609 9.163469 0.987437 6.617215 2.335991 18 Te 10.134852 7.262417 9.731519 5.829133 11.045210 19 Cd 7.850004 7.459211 7.763055 5.963222 8.647437 20 Cd 9.461635 6.061307 9.612732 7.651778 10.440341 21 Te 8.334341 2.893260 7.731340 5.725013 9.509707 22 Te 10.500436 2.896844 10.269967 7.423464 11.690100 23 Te 7.854844 7.423023 6.825229 2.931223 8.674678 24 Te 6.429563 5.885989 5.121950 2.928987 7.414323 25 Cd 8.733628 4.306276 8.871028 7.705904 9.823375 26 Cd 5.908544 4.251829 5.687171 6.003129 7.049218 27 Cd 3.596694 6.173652 2.490983 4.183449 4.695583 28 Cd 5.621574 7.586432 4.968832 3.980325 6.367459 29 Cd 11.186057 4.552577 11.090266 7.988309 12.319860 30 Cd 8.843801 7.814002 8.198535 4.569615 9.648195 31 Te 10.536072 6.367381 10.826750 9.377203 11.526411 32 Te 7.503846 9.270092 7.252797 6.254259 8.040157 33 Cd 6.749025 4.577076 5.791958 4.490886 7.847869 34 Te 4.681820 6.376578 4.143751 6.294730 5.648610 11 12 13 14 15 11 Te 0.000000 12 Te 5.326397 0.000000 13 H 6.379608 4.050223 0.000000 14 Te 4.776350 4.955099 3.618939 0.000000 15 H 6.685210 4.841537 1.788828 4.930153 0.000000 16 Te 5.303416 7.524115 9.885323 7.340683 10.876876 17 H 8.517047 7.473047 3.545700 4.657738 4.060451 18 Te 5.234603 8.964238 9.467172 6.079198 10.401773 19 Cd 2.889638 7.291058 7.336484 4.485572 7.926794 20 Cd 2.877849 5.531594 7.991011 6.184535 8.639338 21 Te 8.866510 5.270724 6.564194 6.141157 8.215148 22 Te 7.459546 5.256693 8.495554 7.372991 9.784932 23 Te 7.793726 9.372155 7.895967 4.639667 9.133402 24 Te 9.117593 7.737159 6.022646 4.497466 7.679429 25 Cd 5.477241 2.881511 6.687719 6.278325 7.602473 26 Cd 7.218194 2.884339 3.905460 4.684399 5.402705 27 Cd 7.485621 5.714527 3.101186 2.919970 4.717459 28 Cd 5.755736 7.738623 5.854854 2.905382 6.735846 29 Cd 6.115214 6.123932 9.355081 7.647147 10.403001 30 Cd 6.272498 9.398109 8.685325 5.176059 9.664848 31 Te 5.102801 5.124501 8.702161 7.863941 9.283556 32 Te 5.305927 9.095907 7.784523 5.035086 8.232120 33 Cd 9.186090 6.216164 5.562410 5.148810 7.316964 34 Te 8.896100 5.199974 3.489004 5.138629 4.971860 16 17 18 19 20 16 Te 0.000000 17 H 11.981023 0.000000 18 Te 4.448375 10.295022 0.000000 19 Cd 5.431228 8.370649 2.964045 0.000000 20 Cd 2.944095 10.497299 5.255205 4.463842 0.000000 21 Te 8.455829 8.480235 9.745437 9.439467 8.267289 22 Te 5.304162 11.182492 8.467627 8.553196 5.525863 23 Te 8.583794 6.994351 5.368546 5.614898 8.806592 24 Te 9.985878 5.368016 8.682582 8.307846 9.812540 25 Cd 5.534960 9.849429 8.282647 7.381257 4.131700 26 Cd 8.549255 6.569625 9.508565 8.316542 7.358847 27 Cd 9.767538 3.106919 8.730079 7.375767 8.723584 28 Cd 8.313724 5.264891 5.366032 4.007028 7.560087 29 Cd 2.868047 12.008835 6.898514 7.199375 3.483546 30 Cd 6.908822 8.543056 2.851381 3.549474 7.216048 31 Te 4.552808 11.791582 8.009605 7.252418 2.903972 32 Te 8.137788 7.539836 4.509473 2.909164 7.340374 33 Cd 9.748475 6.329739 9.742435 9.214046 9.392643 34 Te 10.884324 4.754721 10.879462 9.518301 9.692770 21 22 23 24 25 21 Te 0.000000 22 Te 4.476415 0.000000 23 Te 8.632471 9.955962 0.000000 24 Te 5.380692 8.659186 4.739414 0.000000 25 Cd 5.369219 2.945918 9.927128 8.843176 0.000000 26 Cd 2.942709 5.341628 8.514978 5.602542 4.471181 27 Cd 5.507159 8.402780 5.732753 2.966633 7.603051 28 Cd 8.636519 9.708635 2.922748 5.402686 8.818353 29 Cd 6.917109 2.870896 9.910268 9.954694 3.473083 30 Cd 9.732982 9.759520 2.891403 7.103978 9.486572 31 Te 8.082844 4.570349 11.103177 11.076917 2.885405 32 Te 10.839068 10.917214 4.650593 8.173180 9.799767 33 Cd 2.862883 6.942697 7.099391 2.881967 7.257113 34 Te 4.513457 8.074485 8.417697 4.612416 7.303894 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.113191 0.000000 28 Cd 7.538137 4.717797 0.000000 29 Cd 7.155495 9.531335 9.476298 0.000000 30 Cd 9.375444 7.388807 3.332057 8.883356 0.000000 31 Te 7.243543 9.837524 9.871324 2.981527 9.902588 32 Te 9.632603 7.386135 2.841473 9.926612 3.041100 33 Cd 3.508024 3.433797 7.217867 8.892459 8.894544 34 Te 2.891399 2.881176 7.493440 9.868883 9.980780 31 32 33 34 31 Te 0.000000 32 Te 10.045420 0.000000 33 Cd 9.894602 9.839761 0.000000 34 Te 9.972542 10.015113 3.009417 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.406537 -0.336058 3.007190 2 16 0 -1.908762 0.298090 4.392439 3 52 0 0.091315 0.236188 -3.397926 4 6 0 -3.052760 -1.236758 4.473189 5 48 0 2.016947 2.014987 -2.200722 6 6 0 -4.501096 -0.818042 4.463314 7 48 0 0.871082 -2.375607 -2.479986 8 8 0 -5.058484 -0.665981 3.150650 9 48 0 -2.550139 0.830600 -2.272034 10 8 0 -5.220136 -0.601854 5.437868 11 52 0 2.187469 1.975533 3.062106 12 52 0 0.909242 -3.185827 2.750649 13 1 0 -2.831086 -1.919013 3.650333 14 52 0 -1.941942 0.534172 1.142741 15 1 0 -2.850976 -1.726559 5.428667 16 52 0 4.806727 1.615488 -1.535293 17 1 0 -5.996945 -0.374236 3.246610 18 52 0 1.659915 4.753737 -1.342929 19 48 0 0.913012 3.982762 1.419913 20 48 0 4.224035 0.992092 1.282426 21 52 0 -0.869531 -4.635137 -1.994453 22 52 0 3.459169 -3.505878 -1.835009 23 52 0 -3.538903 3.574230 -1.977238 24 52 0 -4.824788 -0.987358 -1.955863 25 48 0 3.237057 -3.013879 1.061028 26 48 0 -1.104583 -4.067477 0.883402 27 48 0 -4.176317 -1.332233 0.918412 28 48 0 -2.984820 3.232392 0.872077 29 48 0 5.102594 -1.223740 -1.257911 30 48 0 -1.172710 5.063889 -1.240856 31 52 0 5.631318 -1.519679 1.661400 32 52 0 -1.537452 5.516824 1.744124 33 48 0 -3.480720 -3.516808 -1.637902 34 52 0 -3.969530 -4.186184 1.255123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0116801 0.0113689 0.0083081 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3332.0946667343 Hartrees. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12277 LenP2D= 30649. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.141378411 A.U. after 14 cycles Convg = 0.5019D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7536, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12277 LenP2D= 30649. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000016309 -0.001024314 -0.000189629 2 16 -0.000343581 -0.000349739 -0.000123674 3 52 -0.000114836 -0.000011711 0.000356640 4 6 -0.001052643 -0.000798748 -0.000122061 5 48 0.000247311 -0.000049602 0.000169017 6 6 0.000715024 0.000144726 -0.001680941 7 48 -0.000324203 0.000474624 -0.000027571 8 8 0.000238922 0.000439873 0.000128052 9 48 0.000113197 0.000512536 0.000474750 10 8 0.000056171 0.000045331 0.000964353 11 52 0.000351981 0.000834332 -0.000315982 12 52 0.000735045 0.000271766 -0.000425907 13 1 0.000382402 0.000103569 -0.000116583 14 52 0.000199931 0.000584822 0.000284459 15 1 0.000060990 0.000019636 0.000432501 16 52 -0.000253879 -0.000175574 -0.000279857 17 1 0.000227949 0.000653645 0.000545822 18 52 -0.000283301 0.000062492 -0.000262420 19 48 -0.000124361 0.000137531 0.000243486 20 48 -0.000137480 0.000336352 -0.000111732 21 52 -0.000055826 -0.000266328 -0.000123731 22 52 0.000286108 -0.000350996 -0.000075917 23 52 -0.000216294 -0.000413253 0.000128939 24 52 0.000011808 -0.000113925 0.000071163 25 48 -0.000467461 -0.000182167 0.000079399 26 48 0.000032503 0.000566330 0.000753152 27 48 -0.001214827 0.000115101 -0.000232888 28 48 0.000191981 -0.000484258 -0.000037997 29 48 0.000008993 0.000123266 -0.000090121 30 48 0.000004894 -0.000258537 -0.000157357 31 52 0.000168196 -0.000078914 0.000322644 32 52 0.000143368 0.000053458 -0.000177795 33 48 0.000199442 -0.000637250 0.000085941 34 52 0.000228784 -0.000284074 -0.000488156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680941 RMS 0.000411330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002936126 RMS 0.000360507 Search for a local minimum. Step number 71 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 65 67 69 68 70 71 DE= -4.99D-04 DEPred=-5.87D-04 R= 8.50D-01 SS= 1.41D+00 RLast= 3.83D-01 DXNew= 2.4143D-01 1.1504D+00 Trust test= 8.50D-01 RLast= 3.83D-01 DXMaxT set to 2.41D-01 ITU= 1 0 -1 0 -1 0 -1 1 0 0 -1 0 0 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 0 0 1 0 0 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 ITU= 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00146 0.00199 0.00381 0.00593 0.00878 Eigenvalues --- 0.01001 0.01105 0.01184 0.01377 0.01411 Eigenvalues --- 0.01479 0.01640 0.01780 0.01851 0.01942 Eigenvalues --- 0.02083 0.02559 0.02667 0.02867 0.03311 Eigenvalues --- 0.03852 0.04099 0.04391 0.04618 0.04718 Eigenvalues --- 0.04997 0.05071 0.05569 0.05716 0.05975 Eigenvalues --- 0.06067 0.06174 0.06252 0.06317 0.06418 Eigenvalues --- 0.06516 0.06626 0.06750 0.06816 0.06945 Eigenvalues --- 0.07036 0.07128 0.07165 0.07252 0.07284 Eigenvalues --- 0.07518 0.07578 0.07617 0.07651 0.07714 Eigenvalues --- 0.07733 0.07819 0.07905 0.08040 0.08086 Eigenvalues --- 0.08335 0.08385 0.08413 0.08687 0.08844 Eigenvalues --- 0.08878 0.08953 0.09205 0.09490 0.09697 Eigenvalues --- 0.10361 0.10733 0.10969 0.11216 0.11590 Eigenvalues --- 0.12049 0.12791 0.12990 0.13417 0.13710 Eigenvalues --- 0.13990 0.14611 0.14626 0.15401 0.16265 Eigenvalues --- 0.16953 0.17211 0.18022 0.20063 0.20420 Eigenvalues --- 0.24072 0.24605 0.27338 0.27999 0.32361 Eigenvalues --- 0.37335 0.38126 0.44823 0.55197 0.82292 Eigenvalues --- 0.90295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 RFO step: Lambda=-8.69008801D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31167 -0.31167 Maximum step size ( 0.241) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.01903561 RMS(Int)= 0.00094453 Iteration 2 RMS(Cart)= 0.00131537 RMS(Int)= 0.00018409 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00018409 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.23753 -0.00026 -0.00299 -0.00857 -0.01156 5.22597 R2 12.16672 0.00041 0.02264 0.19508 0.21764 12.38436 R3 5.51534 -0.00023 0.00267 -0.00437 -0.00174 5.51360 R4 5.48988 0.00017 -0.00269 0.00967 0.00690 5.49678 R5 5.90031 0.00018 0.00432 0.00084 0.00547 5.90578 R6 3.62069 -0.00049 -0.00086 0.00156 0.00070 3.62140 R7 5.44605 0.00001 0.00114 0.00497 0.00632 5.45236 R8 5.43510 0.00009 -0.00061 0.00910 0.00869 5.44379 R9 5.54120 -0.00013 0.00145 0.00598 0.00758 5.54878 R10 2.84910 -0.00165 -0.00160 -0.00426 -0.00586 2.84324 R11 2.06292 -0.00022 -0.00019 -0.00040 -0.00060 2.06232 R12 2.06453 -0.00032 -0.00030 -0.00077 -0.00107 2.06346 R13 5.47214 -0.00014 0.00012 -0.00193 -0.00173 5.47041 R14 5.46521 -0.00005 0.00017 -0.00081 -0.00057 5.46464 R15 2.71022 -0.00025 0.00079 0.00388 0.00467 2.71489 R16 2.32483 -0.00092 -0.00025 -0.00283 -0.00308 2.32176 R17 5.46747 -0.00009 0.00092 -0.00196 -0.00097 5.46650 R18 5.47424 -0.00019 0.00013 -0.00418 -0.00400 5.47024 R19 1.86599 -0.00084 -0.00070 -0.00166 -0.00235 1.86363 R20 5.53921 0.00033 0.00035 0.01056 0.01080 5.55001 R21 5.53498 -0.00001 -0.00037 0.00758 0.00715 5.54214 R22 5.46062 0.00016 -0.00083 0.00641 0.00537 5.46600 R23 5.43835 -0.00003 0.00018 -0.00019 -0.00002 5.43832 R24 5.44527 -0.00007 0.00149 -0.00134 0.00014 5.44541 R25 5.45061 0.00041 0.00115 0.01108 0.01202 5.46263 R26 5.51794 0.00058 0.00613 0.00993 0.01622 5.53416 R27 5.49038 0.00040 0.00289 0.00502 0.00813 5.49851 R28 5.56353 -0.00011 0.00024 -0.00226 -0.00200 5.56154 R29 5.41982 -0.00001 0.00016 0.00265 0.00274 5.42256 R30 5.60123 -0.00019 -0.00165 -0.00358 -0.00525 5.59598 R31 5.38833 0.00016 -0.00036 0.00264 0.00216 5.39049 R32 5.49752 0.00015 0.00285 0.00596 0.00870 5.50622 R33 5.48771 -0.00027 0.00219 -0.00432 -0.00214 5.48558 R34 5.56091 -0.00006 -0.00367 -0.00015 -0.00388 5.55703 R35 5.41006 0.00021 -0.00032 0.00291 0.00247 5.41254 R36 5.56698 -0.00012 0.00187 -0.00192 -0.00002 5.56696 R37 5.42521 -0.00009 -0.00027 0.00279 0.00244 5.42765 R38 5.52319 0.00026 0.00465 -0.00210 0.00256 5.52576 R39 5.46396 -0.00001 -0.00199 0.00683 0.00469 5.46865 R40 5.60612 0.00026 0.00286 0.00350 0.00649 5.61261 R41 5.44613 -0.00038 -0.00283 -0.00648 -0.00946 5.43667 R42 5.45263 0.00015 -0.00030 0.00688 0.00654 5.45917 R43 5.46395 0.00047 0.00179 0.00653 0.00829 5.47224 R44 5.44463 -0.00036 0.00087 -0.00150 -0.00057 5.44407 R45 5.36961 0.00009 -0.00214 0.00433 0.00224 5.37185 A1 2.02193 -0.00018 -0.01198 -0.00358 -0.01564 2.00629 A2 1.89560 0.00030 -0.00807 0.01088 0.00262 1.89822 A3 1.99669 0.00002 0.00957 0.00421 0.01385 2.01054 A4 1.16620 -0.00016 0.00063 -0.00064 0.00016 1.16635 A5 1.54899 0.00020 -0.00033 -0.00027 -0.00065 1.54834 A6 1.57861 -0.00003 0.00233 -0.00618 -0.00378 1.57482 A7 0.85575 -0.00003 -0.01270 -0.00296 -0.01575 0.84000 A8 2.30906 -0.00037 0.00226 -0.01211 -0.01001 2.29905 A9 1.82292 0.00040 -0.00448 0.00544 0.00084 1.82376 A10 1.92925 -0.00003 -0.00290 -0.00292 -0.00590 1.92335 A11 1.91406 -0.00209 0.00038 -0.00469 -0.00431 1.90974 A12 1.16894 -0.00015 -0.00069 -0.02031 -0.02101 1.14793 A13 1.14670 0.00007 -0.00205 -0.01563 -0.01775 1.12895 A14 1.24521 0.00006 -0.00083 -0.01989 -0.02090 1.22431 A15 1.82013 0.00007 -0.00108 -0.01898 -0.02049 1.79965 A16 1.89366 -0.00016 -0.00042 -0.02331 -0.02421 1.86945 A17 1.88154 0.00007 -0.00236 -0.01857 -0.02143 1.86011 A18 1.92925 -0.00046 -0.00111 -0.00579 -0.00691 1.92234 A19 1.92585 -0.00007 -0.00118 -0.00430 -0.00549 1.92035 A20 1.86056 -0.00001 0.00093 0.00089 0.00184 1.86240 A21 1.94304 -0.00021 0.00041 0.00235 0.00272 1.94576 A22 1.88354 0.00098 0.00109 0.00608 0.00717 1.89071 A23 1.91934 -0.00022 -0.00005 0.00097 0.00089 1.92023 A24 2.28370 -0.00008 -0.00064 0.00511 0.00454 2.28825 A25 2.24623 0.00000 -0.00039 0.00504 0.00478 2.25100 A26 1.75323 0.00008 0.00104 -0.01020 -0.00937 1.74386 A27 1.99192 -0.00294 -0.00230 -0.00870 -0.01100 1.98092 A28 2.22066 0.00177 0.00188 0.00805 0.00993 2.23059 A29 2.07060 0.00116 0.00041 0.00065 0.00106 2.07166 A30 2.21385 -0.00014 0.00029 0.00213 0.00255 2.21640 A31 2.30177 -0.00016 0.00129 0.00230 0.00370 2.30546 A32 1.76747 0.00030 -0.00153 -0.00457 -0.00638 1.76109 A33 1.88783 0.00047 -0.00030 -0.00052 -0.00082 1.88700 A34 2.13202 0.00028 -0.00122 0.00466 0.00358 2.13560 A35 2.23344 0.00014 0.00259 0.00387 0.00680 2.24024 A36 1.88403 -0.00041 -0.00108 -0.00991 -0.01150 1.87253 A37 1.84455 -0.00041 -0.00155 -0.01183 -0.01348 1.83106 A38 1.72089 0.00002 -0.00157 0.00198 0.00042 1.72131 A39 1.77016 0.00006 -0.00494 -0.00720 -0.01225 1.75791 A40 1.70423 0.00015 -0.00298 0.00449 0.00149 1.70572 A41 1.80925 -0.00011 -0.00284 0.00377 0.00070 1.80995 A42 1.77488 -0.00027 -0.00431 -0.01616 -0.02050 1.75439 A43 2.03005 0.00025 -0.00405 -0.00451 -0.00968 2.02037 A44 2.19500 -0.00014 -0.00352 0.00351 -0.00117 2.19384 A45 1.88787 -0.00017 -0.01275 0.00430 -0.00949 1.87838 A46 1.62930 0.00035 -0.00062 0.01461 0.01410 1.64340 A47 1.83194 0.00015 0.00153 0.00750 0.00904 1.84098 A48 1.28517 -0.00008 0.00045 -0.00162 -0.00118 1.28398 A49 1.63209 0.00002 -0.00085 0.01042 0.00968 1.64177 A50 1.80932 0.00022 0.00069 0.01214 0.01289 1.82221 A51 1.31253 0.00032 -0.00019 0.00401 0.00366 1.31619 A52 2.21338 0.00019 0.00386 0.00514 0.00899 2.22238 A53 2.31103 0.00006 -0.00287 -0.00261 -0.00588 2.30515 A54 1.75074 -0.00024 -0.00010 -0.00118 -0.00109 1.74965 A55 2.29103 -0.00027 0.00493 -0.00058 0.00427 2.29531 A56 2.16254 0.00040 -0.00393 0.00125 -0.00272 2.15982 A57 1.78455 -0.00014 -0.00016 0.00236 0.00221 1.78677 A58 1.63236 -0.00021 0.00142 0.00929 0.01078 1.64314 A59 1.83853 -0.00007 0.00145 0.00745 0.00894 1.84747 A60 1.29740 0.00037 -0.00045 0.00523 0.00454 1.30194 A61 1.65726 0.00012 0.00201 0.00739 0.00951 1.66677 A62 1.81938 0.00020 0.00052 0.00909 0.00959 1.82896 A63 1.27948 -0.00013 0.00044 0.00006 0.00054 1.28002 A64 1.49535 0.00001 -0.00276 0.00645 0.00365 1.49900 A65 1.80472 -0.00009 0.00063 0.00415 0.00474 1.80946 A66 1.22051 -0.00019 -0.00054 -0.00709 -0.00762 1.21290 A67 1.57778 0.00015 0.00040 0.01583 0.01621 1.59399 A68 1.76653 -0.00026 -0.00049 0.00557 0.00507 1.77160 A69 1.25469 -0.00015 0.00052 -0.00605 -0.00539 1.24930 A70 2.24898 0.00008 0.00182 0.01037 0.01215 2.26114 A71 2.18858 0.00011 -0.00146 -0.00530 -0.00679 2.18180 A72 1.80130 -0.00018 0.00034 -0.00213 -0.00182 1.79949 A73 2.26049 0.00045 0.00411 0.01074 0.01487 2.27536 A74 2.24098 -0.00028 -0.00491 -0.00835 -0.01350 2.22748 A75 1.76905 -0.00017 0.00128 -0.00339 -0.00190 1.76714 A76 1.73898 -0.00013 -0.00727 -0.00461 -0.01188 1.72710 A77 2.17639 -0.00048 -0.00729 0.00569 -0.00173 2.17466 A78 1.81736 0.00051 -0.00149 0.00925 0.00742 1.82478 A79 1.84158 0.00002 -0.00499 0.00700 0.00203 1.84360 A80 2.13555 -0.00027 -0.00091 -0.01253 -0.01333 2.12222 A81 1.87730 0.00024 -0.00133 0.01091 0.00945 1.88674 A82 2.35808 -0.00020 -0.00183 -0.01861 -0.02058 2.33750 A83 2.41556 -0.00020 -0.00098 -0.02283 -0.02396 2.39160 A84 1.58943 -0.00020 0.00011 -0.00911 -0.00911 1.58032 A85 1.54170 0.00015 -0.00214 -0.00084 -0.00324 1.53846 A86 2.42566 0.00030 -0.00152 -0.01450 -0.01624 2.40941 A87 1.58622 0.00030 0.00189 -0.00390 -0.00220 1.58402 D1 1.49658 0.00036 0.01484 -0.00029 0.01421 1.51079 D2 -3.07781 0.00069 0.00461 0.00376 0.00847 -3.06934 D3 -0.30559 0.00049 0.01271 0.00700 0.01986 -0.28573 D4 1.49196 0.00039 0.00639 0.00200 0.00848 1.50044 D5 2.04723 0.00009 -0.01023 0.00208 -0.00804 2.03919 D6 -2.15758 0.00024 -0.00963 0.00380 -0.00573 -2.16331 D7 -0.05565 0.00024 -0.01071 0.00469 -0.00593 -0.06158 D8 0.12513 -0.00033 0.00122 -0.00943 -0.00828 0.11685 D9 2.20351 -0.00017 0.00181 -0.00771 -0.00598 2.19753 D10 -1.97775 -0.00018 0.00074 -0.00682 -0.00618 -1.98393 D11 -2.18394 0.00005 -0.00099 0.00254 0.00163 -2.18231 D12 -0.10557 0.00020 -0.00039 0.00427 0.00393 -0.10163 D13 1.99636 0.00020 -0.00147 0.00516 0.00373 2.00010 D14 2.05285 0.00005 -0.00025 -0.00070 -0.00088 2.05197 D15 -2.15196 0.00020 0.00035 0.00102 0.00142 -2.15054 D16 -0.05003 0.00020 -0.00073 0.00191 0.00122 -0.04881 D17 -1.20120 0.00015 0.01054 0.00316 0.01357 -1.18763 D18 -3.02520 0.00018 0.01670 0.01287 0.02946 -2.99575 D19 0.83951 0.00008 -0.00378 0.00084 -0.00296 0.83655 D20 -0.98449 0.00011 0.00238 0.01055 0.01293 -0.97157 D21 2.40102 0.00024 -0.00102 -0.00741 -0.00831 2.39271 D22 0.57702 0.00027 0.00514 0.00231 0.00758 0.58460 D23 0.02035 0.00014 0.00872 0.00557 0.01436 0.03470 D24 -1.80365 0.00017 0.01488 0.01528 0.03024 -1.77341 D25 3.05643 -0.00037 -0.01215 -0.01751 -0.02982 3.02661 D26 1.24010 -0.00011 -0.00616 -0.00260 -0.00890 1.23120 D27 0.98234 -0.00015 -0.00233 -0.01133 -0.01368 0.96866 D28 -0.83399 0.00011 0.00367 0.00358 0.00725 -0.82675 D29 -0.56609 -0.00041 -0.00394 -0.00548 -0.00955 -0.57564 D30 -2.38242 -0.00015 0.00206 0.00943 0.01137 -2.37105 D31 1.78158 -0.00019 -0.01440 -0.01681 -0.03124 1.75034 D32 -0.03475 0.00007 -0.00841 -0.00189 -0.01032 -0.04507 D33 -1.22398 0.00018 0.01334 -0.00273 0.01043 -1.21355 D34 1.24928 0.00002 -0.03182 0.00426 -0.02774 1.22154 D35 1.92312 0.00014 0.02295 -0.00544 0.01752 1.94064 D36 -1.88680 -0.00001 -0.02221 0.00155 -0.02065 -1.90745 D37 -3.04557 0.00002 0.02043 -0.01254 0.00784 -3.03773 D38 -0.57231 -0.00013 -0.02472 -0.00555 -0.03032 -0.60263 D39 0.67201 0.00017 0.02518 0.00276 0.02782 0.69983 D40 -3.13791 0.00002 -0.01998 0.00975 -0.01035 3.13493 D41 -2.57642 0.00149 -0.00790 -0.00536 -0.01328 -2.58970 D42 -0.41951 0.00086 -0.00899 -0.00938 -0.01834 -0.43786 D43 1.66411 0.00056 -0.00916 -0.01006 -0.01922 1.64489 D44 1.52449 -0.00002 -0.00113 0.00845 0.00739 1.53188 D45 -1.62608 0.00009 0.00076 -0.00051 0.00021 -1.62587 D46 0.55971 0.00003 0.00108 0.02699 0.02784 0.58755 D47 -2.59086 0.00014 0.00298 0.01803 0.02067 -2.57019 D48 2.56164 0.00007 -0.00233 -0.01351 -0.01543 2.54621 D49 -0.58892 0.00018 -0.00043 -0.02247 -0.02261 -0.61153 D50 1.62545 0.00001 -0.00188 0.00456 0.00265 1.62810 D51 -1.53364 0.00011 0.00143 -0.00862 -0.00730 -1.54094 D52 2.60451 -0.00018 -0.00322 -0.01691 -0.01982 2.58469 D53 -0.55459 -0.00008 0.00009 -0.03008 -0.02977 -0.58435 D54 0.59403 -0.00006 -0.00119 0.02661 0.02514 0.61917 D55 -2.56506 0.00004 0.00212 0.01343 0.01519 -2.54987 D56 1.78422 -0.00008 0.00080 0.00533 0.00624 1.79046 D57 -1.66767 -0.00009 0.00185 -0.00251 -0.00070 -1.66837 D58 0.79370 -0.00004 0.00190 0.02805 0.02963 0.82333 D59 -2.65819 -0.00004 0.00294 0.02020 0.02269 -2.63550 D60 2.75509 0.00000 -0.00075 -0.01446 -0.01480 2.74029 D61 -0.69680 -0.00001 0.00030 -0.02231 -0.02173 -0.71853 D62 1.52998 -0.00017 0.00333 0.00155 0.00488 1.53487 D63 -1.61012 -0.00022 0.00356 0.00639 0.00996 -1.60017 D64 -0.61697 0.00038 0.00536 0.00952 0.01489 -0.60208 D65 2.52611 0.00034 0.00558 0.01436 0.01996 2.54608 D66 -2.72479 0.00014 0.00447 0.00297 0.00742 -2.71737 D67 0.41829 0.00010 0.00470 0.00781 0.01249 0.43078 D68 -1.69881 0.00005 -0.00194 -0.01568 -0.01766 -1.71647 D69 -0.40816 0.00005 -0.00165 -0.01365 -0.01524 -0.42340 D70 1.44991 -0.00004 -0.00344 -0.00861 -0.01203 1.43787 D71 2.74055 -0.00003 -0.00315 -0.00658 -0.00962 2.73093 D72 1.59648 0.00029 -0.00037 0.02179 0.02152 1.61800 D73 0.27673 -0.00005 0.00003 0.01519 0.01535 0.29208 D74 -1.55202 0.00037 0.00108 0.01494 0.01607 -1.53595 D75 -2.87177 0.00004 0.00148 0.00834 0.00990 -2.86187 D76 -3.12140 -0.00009 -0.00557 -0.00121 -0.00679 -3.12818 D77 0.01885 -0.00005 -0.00578 -0.00559 -0.01135 0.00750 D78 -1.66911 -0.00027 -0.00106 -0.02688 -0.02798 -1.69709 D79 -0.36507 0.00006 -0.00117 -0.01905 -0.02039 -0.38546 D80 1.48576 -0.00034 -0.00361 -0.01692 -0.02052 1.46525 D81 2.78980 -0.00001 -0.00371 -0.00909 -0.01293 2.77687 D82 1.68429 -0.00005 -0.00003 0.02111 0.02116 1.70545 D83 0.39253 0.00006 -0.00097 0.01912 0.01809 0.41062 D84 -1.47158 0.00003 0.00268 0.01040 0.01312 -1.45847 D85 -2.76334 0.00014 0.00174 0.00840 0.01004 -2.75330 D86 -1.83438 0.00011 -0.00152 -0.02066 -0.02230 -1.85669 D87 -0.64453 -0.00007 -0.00297 -0.02695 -0.03004 -0.67456 D88 1.56302 0.00005 -0.00300 -0.01589 -0.01904 1.54398 D89 2.75288 -0.00013 -0.00445 -0.02217 -0.02678 2.72610 D90 1.75867 -0.00017 0.00208 0.00794 0.01014 1.76881 D91 0.50890 -0.00007 0.00143 0.01117 0.01255 0.52145 D92 -1.65811 -0.00009 0.00288 0.00277 0.00573 -1.65237 D93 -2.90787 0.00001 0.00224 0.00600 0.00815 -2.89973 D94 -1.80682 -0.00001 -0.00293 -0.00660 -0.00976 -1.81658 D95 1.17114 0.00007 0.00546 0.00705 0.01227 1.18342 D96 -0.01914 -0.00009 -0.00673 -0.01005 -0.01676 -0.03590 D97 2.95882 0.00000 0.00166 0.00361 0.00527 2.96410 D98 1.80413 -0.00025 0.00071 0.00081 0.00143 1.80556 D99 -0.96052 -0.00021 -0.00244 -0.01198 -0.01450 -0.97502 D100 -0.08133 0.00017 0.00390 0.01427 0.01808 -0.06325 D101 -2.84598 0.00020 0.00076 0.00148 0.00216 -2.84383 D102 -1.80649 0.00020 -0.00039 0.00102 0.00073 -1.80575 D103 0.96532 0.00025 0.00248 0.01240 0.01493 0.98026 D104 0.03889 0.00008 -0.00503 0.00288 -0.00218 0.03672 D105 2.81070 0.00012 -0.00217 0.01425 0.01202 2.82273 D106 1.75747 -0.00006 -0.00054 -0.00951 -0.00999 1.74747 D107 -1.18120 -0.00001 -0.00438 -0.00127 -0.00553 -1.18673 D108 -0.00461 -0.00011 0.00468 -0.01060 -0.00589 -0.01050 D109 -2.94327 -0.00006 0.00084 -0.00235 -0.00143 -2.94471 D110 -2.48718 -0.00023 -0.01648 -0.01046 -0.02672 -2.51390 D111 -0.48441 0.00009 -0.02886 0.00073 -0.02776 -0.51217 D112 1.21207 -0.00008 0.01900 -0.01669 0.00178 1.21385 D113 -3.06834 0.00024 0.00662 -0.00549 0.00074 -3.06761 D114 2.44755 0.00007 0.02026 0.00020 0.02036 2.46792 D115 0.29848 -0.00009 0.02763 -0.01229 0.01523 0.31371 D116 -1.31843 0.00006 -0.02000 0.00396 -0.01567 -1.33410 D117 2.81568 -0.00010 -0.01264 -0.00853 -0.02081 2.79487 D118 -0.58551 -0.00009 -0.00010 -0.01453 -0.01472 -0.60023 D119 2.23815 -0.00002 0.00162 -0.00379 -0.00219 2.23596 D120 -2.41141 -0.00015 -0.00186 -0.01817 -0.02011 -2.43152 D121 0.41225 -0.00008 -0.00014 -0.00742 -0.00758 0.40466 D122 0.17914 -0.00010 -0.00016 -0.01534 -0.01553 0.16361 D123 1.73453 0.00021 -0.00116 -0.00228 -0.00333 1.73120 D124 0.75777 -0.00004 0.00508 0.00956 0.01473 0.77250 D125 -2.26127 -0.00011 -0.00080 -0.00036 -0.00116 -2.26244 D126 2.55922 0.00019 0.00601 0.01944 0.02563 2.58485 D127 -0.45982 0.00011 0.00013 0.00952 0.00973 -0.45009 D128 -0.13681 -0.00002 -0.00151 0.00177 0.00026 -0.13655 D129 -1.70858 -0.00006 -0.00037 -0.00707 -0.00757 -1.71615 D130 -1.38026 -0.00038 -0.00616 -0.02499 -0.03106 -1.41132 D131 1.62839 -0.00029 0.00108 -0.01339 -0.01240 1.61599 D132 1.21125 -0.00018 0.00346 0.01075 0.01416 1.22541 D133 -1.64331 -0.00010 -0.00019 0.00151 0.00134 -1.64197 D134 -0.69930 0.00027 -0.00320 0.00977 0.00660 -0.69269 D135 2.28049 0.00020 -0.00088 0.00226 0.00136 2.28185 D136 -2.53104 0.00029 -0.00433 0.00464 0.00026 -2.53077 D137 0.44875 0.00022 -0.00200 -0.00287 -0.00498 0.44377 D138 0.17768 -0.00001 0.00277 -0.00848 -0.00567 0.17201 D139 1.73780 -0.00011 0.00376 0.00085 0.00470 1.74250 D140 0.64040 -0.00018 0.00391 0.00350 0.00750 0.64790 D141 -2.19376 -0.00026 0.00193 -0.00478 -0.00281 -2.19657 D142 2.44515 0.00000 0.00388 0.01086 0.01480 2.45995 D143 -0.38901 -0.00008 0.00190 0.00259 0.00449 -0.38452 D144 -0.16973 0.00004 0.00154 0.01267 0.01425 -0.15549 D145 -1.75743 0.00001 -0.00057 0.00741 0.00671 -1.75072 D146 -0.00438 -0.00015 0.00863 -0.00434 0.00425 -0.00013 D147 2.30124 -0.00030 0.00310 -0.00793 -0.00468 2.29656 D148 -1.85387 -0.00008 0.00676 -0.00754 -0.00079 -1.85466 D149 0.45174 -0.00024 0.00123 -0.01112 -0.00972 0.44203 D150 0.31597 -0.00002 0.00301 0.00150 0.00437 0.32034 D151 1.71639 -0.00003 -0.00047 0.00477 0.00410 1.72049 D152 0.06377 0.00013 -0.01072 0.01434 0.00364 0.06740 D153 -2.19910 0.00051 0.00180 0.00617 0.00797 -2.19113 D154 1.83831 -0.00018 -0.01140 0.01531 0.00386 1.84217 D155 -0.42456 0.00019 0.00111 0.00714 0.00819 -0.41637 D156 -0.23535 0.00006 -0.00234 0.01283 0.01060 -0.22475 D157 -1.74876 -0.00015 -0.00305 -0.00097 -0.00393 -1.75269 D158 -1.22774 0.00029 -0.00469 -0.00856 -0.01316 -1.24090 D159 1.62058 0.00036 -0.00203 0.00298 0.00090 1.62148 D160 1.33037 0.00031 0.00498 0.00311 0.00794 1.33831 D161 -1.65197 0.00028 0.00144 0.00802 0.00933 -1.64264 D162 -0.30813 -0.00032 0.01308 -0.00762 0.00532 -0.30282 D163 1.65701 -0.00033 -0.00251 -0.00269 -0.00522 1.65178 D164 0.43389 0.00004 -0.01050 0.01564 0.00510 0.43899 D165 -1.69863 -0.00001 -0.00137 0.00509 0.00367 -1.69496 Item Value Threshold Converged? Maximum Force 0.002936 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.144207 0.001800 NO RMS Displacement 0.019403 0.001200 NO Predicted change in Energy=-2.141803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.815302 1.378123 0.373461 2 16 0 0.963796 -0.331509 -1.626508 3 52 0 0.286998 -0.509279 6.460382 4 6 0 -0.832768 0.113607 -2.123166 5 48 0 3.121558 -0.376423 5.938478 6 6 0 -1.571350 -1.122772 -2.558625 7 48 0 -0.638352 2.115135 5.715548 8 8 0 -2.206757 -1.821563 -1.476065 9 48 0 -0.862402 -2.385811 4.516341 10 8 0 -1.674771 -1.577029 -3.695490 11 52 0 4.613559 0.805524 0.969021 12 52 0 0.218590 3.786521 0.706741 13 1 0 -1.338199 0.609423 -1.292673 14 52 0 0.260447 -1.106183 1.458612 15 1 0 -0.763797 0.790958 -2.976841 16 52 0 4.997823 1.816330 6.165250 17 1 0 -2.653428 -2.619145 -1.846097 18 52 0 4.908483 -2.471504 5.055406 19 48 0 4.593964 -1.819326 2.184024 20 48 0 4.908746 2.470992 3.297332 21 52 0 -3.220916 2.800449 4.607082 22 52 0 0.597548 4.727586 5.880145 23 52 0 0.330641 -5.014058 3.973588 24 52 0 -3.570478 -2.408733 3.390749 25 48 0 1.512437 4.783966 3.080473 26 48 0 -2.262262 2.813742 1.827109 27 48 0 -2.607446 -1.169803 0.869061 28 48 0 1.224008 -3.851650 1.443550 29 48 0 3.420801 4.201622 5.925687 30 48 0 3.177745 -4.500513 4.043204 31 52 0 4.340918 5.317607 3.326402 32 52 0 3.981403 -4.460448 1.116654 33 48 0 -4.236333 0.389669 3.440609 34 52 0 -4.260508 1.165493 0.532558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.765463 0.000000 3 Te 6.553518 8.117109 0.000000 4 C 3.852847 1.916361 8.678661 0.000000 5 Cd 5.979477 7.866827 2.885266 8.992604 0.000000 6 C 5.130402 2.814587 9.228885 1.504580 9.735562 7 Cd 5.924652 7.903084 2.880729 8.092549 4.516025 8 O 5.462207 3.506465 8.421883 2.459973 9.244178 9 Cd 6.204897 6.729766 2.936289 7.094435 4.683167 10 O 6.121266 3.576875 10.398575 2.457523 10.828645 11 Te 2.917671 4.620648 7.113570 6.301020 5.321519 12 Te 2.908770 4.791405 7.180736 4.754369 7.288923 13 H 3.648489 2.509179 8.000164 1.091335 8.552828 14 Te 3.125205 3.257727 5.037331 3.938545 5.365417 15 H 4.268611 2.463313 9.584152 1.091936 9.794982 16 Te 6.623087 9.033166 5.261885 10.275841 2.894817 17 H 6.393289 4.285534 9.060642 3.295375 9.948863 18 Te 6.804999 8.049107 5.213675 9.548647 2.891761 19 Cd 4.606819 5.469175 6.209140 7.192881 4.283209 20 Cd 4.394630 6.903684 6.344088 8.240391 4.275216 21 Te 6.731274 8.135024 5.166670 7.630112 7.217486 22 Te 6.559374 9.059714 5.278056 9.348133 5.694290 23 Te 7.484992 7.327225 5.145783 8.050893 5.758269 24 Te 7.242301 7.074416 5.283058 6.652857 7.443423 25 Cd 4.361124 6.973146 6.398744 7.374965 6.114497 26 Cd 4.560769 5.676929 6.245672 4.993881 7.487725 27 Cd 5.128182 4.436707 6.330638 3.708105 7.690899 28 Cd 5.370777 4.678072 6.100659 5.716209 5.990182 29 Cd 6.432495 9.144497 5.683239 9.979417 4.587833 30 Cd 7.062692 7.377520 5.488999 8.683227 4.539089 31 Te 5.533365 8.237038 7.759426 9.140374 6.382144 32 Te 6.271622 5.803363 7.603670 7.388819 6.377192 33 Cd 6.856145 7.296377 5.512500 6.528097 7.807996 34 Te 6.081611 5.847728 7.656617 4.461920 9.278813 6 7 8 9 10 6 C 0.000000 7 Cd 8.934006 0.000000 8 O 1.436658 8.347263 0.000000 9 Cd 7.221704 4.663348 6.167219 0.000000 10 O 1.228620 10.162375 2.295354 8.291455 0.000000 11 Te 7.376701 7.199109 7.706929 7.263212 8.183967 12 Te 6.161790 5.349396 6.488263 7.333436 7.192504 13 H 2.158123 7.202230 2.587995 6.553049 3.266096 14 Te 4.415195 5.413523 3.900153 3.499706 5.525534 15 H 2.118823 8.793567 3.340618 8.139371 2.636985 16 Te 11.309216 5.661977 11.114403 7.397238 12.380331 17 H 1.979323 9.146169 0.986192 6.613836 2.337526 18 Te 10.088646 7.227754 9.680351 5.796641 10.987151 19 Cd 7.809545 7.438332 7.723087 5.960918 8.597931 20 Cd 9.444523 6.061741 9.583410 7.640724 10.422510 21 Te 8.334272 2.892747 7.706893 5.698080 9.512391 22 Te 10.494934 2.894727 10.240572 7.388629 11.687788 23 Te 7.837696 7.402619 6.806551 2.936940 8.640000 24 Te 6.406657 5.870897 5.088259 2.932773 7.382426 25 Cd 8.729188 4.323445 8.844629 7.688126 9.825183 26 Cd 5.933647 4.271428 5.692108 6.018881 7.079768 27 Cd 3.581164 6.177102 2.466771 4.222145 4.676627 28 Cd 5.592692 7.571055 4.941210 3.992973 6.323491 29 Cd 11.191707 4.568841 11.078543 7.982880 12.325774 30 Cd 8.806087 7.818320 8.162841 4.584605 9.590675 31 Te 10.538830 6.384119 10.812192 9.371934 11.533928 32 Te 7.448544 9.259063 7.209662 6.270920 7.966375 33 Cd 6.736499 4.593261 5.760418 4.499321 7.832842 34 Te 4.692881 6.394156 4.144268 6.326880 5.664260 11 12 13 14 15 11 Te 0.000000 12 Te 5.317037 0.000000 13 H 6.370018 4.063890 0.000000 14 Te 4.779530 4.950315 3.615044 0.000000 15 H 6.669783 4.848428 1.788663 4.931680 0.000000 16 Te 5.307559 7.517849 9.860143 7.289463 10.854745 17 H 8.512482 7.469807 3.529838 4.658414 4.059321 18 Te 5.246374 8.948121 9.423972 6.033678 10.360281 19 Cd 2.892482 7.263042 7.292242 4.451311 7.883763 20 Cd 2.877838 5.517186 7.972321 6.146850 8.623544 21 Te 8.865337 5.292939 6.569043 6.106924 8.221398 22 Te 7.458555 5.271937 8.494451 7.327786 9.787569 23 Te 7.825493 9.388026 7.883024 4.647743 9.121648 24 Te 9.120015 7.742229 6.002231 4.483946 7.659091 25 Cd 5.468380 2.881586 6.684111 6.236326 7.603710 26 Cd 7.214302 2.890700 3.930134 4.676073 5.423558 27 Cd 7.486977 5.707712 3.074041 2.928554 4.694101 28 Cd 5.779577 7.739212 5.826919 2.909685 6.711560 29 Cd 6.125740 6.137089 9.362516 7.623346 10.411460 30 Cd 6.298110 9.410819 8.658913 5.168386 9.634129 31 Te 5.098085 5.118636 8.703748 7.836068 9.288678 32 Te 5.305834 9.074099 7.733473 5.021309 8.176239 33 Cd 9.197949 6.233697 5.554407 5.136819 7.307750 34 Te 8.892083 5.192538 3.490067 5.143648 4.968213 16 17 18 19 20 16 Te 0.000000 17 H 11.933012 0.000000 18 Te 4.430041 10.238898 0.000000 19 Cd 5.406594 8.331043 2.961266 0.000000 20 Cd 2.943038 10.466653 5.245865 4.443576 0.000000 21 Te 8.422829 8.446156 9.699567 9.396056 8.241079 22 Te 5.283855 11.146215 8.431563 8.514383 5.509044 23 Te 8.558047 6.964841 5.347106 5.620034 8.800133 24 Te 9.948105 5.320696 8.641053 8.274158 9.783541 25 Cd 5.520021 9.819958 8.250778 7.341858 4.114825 26 Cd 8.516052 6.569757 9.474983 8.282544 7.328191 27 Cd 9.736875 3.078114 8.701098 7.349239 8.697415 28 Cd 8.286262 5.232146 5.340942 4.004403 7.549146 29 Cd 2.869497 11.992487 6.892112 7.185275 3.480993 30 Cd 6.907841 8.498587 2.852522 3.556823 7.221812 31 Te 4.555165 11.775723 7.998865 7.232211 2.902842 32 Te 8.119075 7.495950 4.508785 2.913766 7.325311 33 Cd 9.732865 6.285524 9.717074 9.188732 9.380027 34 Te 10.856681 4.750177 10.851465 9.488843 9.665584 21 22 23 24 25 21 Te 0.000000 22 Te 4.462646 0.000000 23 Te 8.607054 9.930047 0.000000 24 Te 5.360712 8.631140 4.727171 0.000000 25 Cd 5.354391 2.945906 9.909367 8.812900 0.000000 26 Cd 2.940654 5.316805 8.520855 5.606304 4.438587 27 Cd 5.487445 8.376285 5.748803 2.970065 7.570412 28 Cd 8.603238 9.678798 2.924105 5.372214 8.794121 29 Cd 6.914796 2.872189 9.914058 9.949909 3.475085 30 Cd 9.724446 9.756515 2.893886 7.095051 9.481647 31 Te 8.072023 4.569743 11.101553 11.058511 2.888868 32 Te 10.806345 10.888585 4.668685 8.149352 9.767884 33 Cd 2.864191 6.937958 7.095180 2.876960 7.244854 34 Te 4.511717 8.055179 8.432448 4.628227 7.274072 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.111647 0.000000 28 Cd 7.531842 4.711940 0.000000 29 Cd 7.142952 9.526880 9.474738 0.000000 30 Cd 9.380995 7.391701 3.316069 8.906738 0.000000 31 Te 7.219363 9.818594 9.865877 2.974613 9.912732 32 Te 9.612592 7.369028 2.842661 9.923333 3.035155 33 Cd 3.518021 3.420246 7.196690 8.907205 8.901996 34 Te 2.895786 2.880877 7.488761 9.864402 9.987785 31 32 33 34 31 Te 0.000000 32 Te 10.031081 0.000000 33 Cd 9.892768 9.821180 0.000000 34 Te 9.951390 9.996072 3.009859 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.414707 -0.321306 3.039093 2 16 0 -1.928491 0.272175 4.382591 3 52 0 0.082602 0.245763 -3.481393 4 6 0 -3.025684 -1.296376 4.473449 5 48 0 1.942443 2.061057 -2.228213 6 6 0 -4.480434 -0.912747 4.456420 7 48 0 0.929474 -2.330830 -2.510531 8 8 0 -5.026170 -0.794380 3.132732 9 48 0 -2.555871 0.760267 -2.300066 10 8 0 -5.212934 -0.694170 5.418280 11 52 0 2.145669 2.026895 3.089315 12 52 0 1.005997 -3.156992 2.774130 13 1 0 -2.780825 -1.971875 3.652013 14 52 0 -1.928881 0.475209 1.131197 15 1 0 -2.808344 -1.776532 5.429764 16 52 0 4.735353 1.746147 -1.535067 17 1 0 -5.972787 -0.529963 3.213810 18 52 0 1.510408 4.776704 -1.333290 19 48 0 0.802396 3.977456 1.428778 20 48 0 4.184374 1.098878 1.282546 21 52 0 -0.744358 -4.633723 -1.997739 22 52 0 3.539061 -3.391256 -1.843448 23 52 0 -3.634534 3.473562 -1.983629 24 52 0 -4.784941 -1.111283 -1.939916 25 48 0 3.305245 -2.914447 1.054197 26 48 0 -0.970129 -4.094856 0.884291 27 48 0 -4.122260 -1.455317 0.934763 28 48 0 -3.072325 3.137646 0.866191 29 48 0 5.141469 -1.080839 -1.257163 30 48 0 -1.327280 5.041528 -1.213801 31 52 0 5.669398 -1.367209 1.656187 32 52 0 -1.688557 5.449658 1.772012 33 48 0 -3.391924 -3.608170 -1.620608 34 52 0 -3.831987 -4.301253 1.275119 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0116755 0.0113574 0.0083470 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3333.3587592045 Hartrees. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12280 LenP2D= 30665. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.141559828 A.U. after 13 cycles Convg = 0.7000D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12280 LenP2D= 30665. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000032222 -0.000733863 0.000227599 2 16 0.000206605 -0.000095615 -0.000350501 3 52 -0.000082507 0.000098300 -0.000526072 4 6 0.000255334 0.000094646 0.000006970 5 48 0.000026609 -0.000102357 0.000161445 6 6 0.000265287 0.000033048 0.000613645 7 48 -0.000240061 0.000087433 0.000059994 8 8 0.000003243 0.000423245 -0.000877425 9 48 0.000209321 0.000358304 0.000371348 10 8 -0.000149850 -0.000063458 -0.000232387 11 52 0.000344798 0.000387734 -0.000081887 12 52 0.000227453 0.000012066 0.000002372 13 1 -0.000086388 0.000128372 -0.000335707 14 52 -0.000224131 0.000515411 0.000429540 15 1 0.000005520 0.000057241 0.000060173 16 52 -0.000093324 0.000060765 -0.000192781 17 1 -0.000145748 -0.000455033 0.000249707 18 52 -0.000071180 -0.000025967 -0.000265813 19 48 -0.000084413 0.000195011 0.000031828 20 48 0.000001968 0.000161509 -0.000203931 21 52 -0.000192853 -0.000079222 -0.000225411 22 52 0.000316384 -0.000068528 -0.000160192 23 52 -0.000087104 -0.000138678 -0.000240894 24 52 -0.000024649 -0.000340142 -0.000097513 25 48 -0.000259758 -0.000043793 0.000024033 26 48 0.000271423 0.000350595 0.000410113 27 48 -0.000702828 0.000097885 0.000697076 28 48 -0.000134095 -0.000241051 -0.000004201 29 48 -0.000154286 -0.000148359 0.000056471 30 48 0.000007610 -0.000037956 0.000200780 31 52 0.000110724 0.000094235 0.000261555 32 52 0.000022283 -0.000046008 -0.000062104 33 48 0.000273260 -0.000102721 0.000200845 34 52 0.000217572 -0.000433048 -0.000208677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877425 RMS 0.000263014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001233370 RMS 0.000243609 Search for a local minimum. Step number 72 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 65 69 71 72 DE= -1.81D-04 DEPred=-2.14D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 3.05D-01 DXNew= 4.0604D-01 9.1364D-01 Trust test= 8.47D-01 RLast= 3.05D-01 DXMaxT set to 4.06D-01 ITU= 1 1 0 -1 0 -1 0 -1 1 0 0 -1 0 0 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 0 0 1 0 0 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 ITU= 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00151 0.00259 0.00372 0.00606 0.00858 Eigenvalues --- 0.00985 0.01095 0.01201 0.01352 0.01395 Eigenvalues --- 0.01470 0.01716 0.01761 0.01856 0.02014 Eigenvalues --- 0.02147 0.02575 0.02698 0.02943 0.03170 Eigenvalues --- 0.03915 0.04137 0.04347 0.04619 0.04728 Eigenvalues --- 0.04875 0.05113 0.05514 0.05681 0.05982 Eigenvalues --- 0.06135 0.06175 0.06245 0.06304 0.06437 Eigenvalues --- 0.06503 0.06654 0.06750 0.06818 0.06995 Eigenvalues --- 0.07041 0.07139 0.07167 0.07242 0.07283 Eigenvalues --- 0.07511 0.07536 0.07594 0.07656 0.07674 Eigenvalues --- 0.07733 0.07781 0.07898 0.08058 0.08091 Eigenvalues --- 0.08316 0.08382 0.08420 0.08667 0.08796 Eigenvalues --- 0.08880 0.08980 0.09204 0.09449 0.09623 Eigenvalues --- 0.10150 0.10600 0.10778 0.11126 0.11631 Eigenvalues --- 0.11970 0.12746 0.13050 0.13372 0.13546 Eigenvalues --- 0.14165 0.14469 0.14824 0.15370 0.16221 Eigenvalues --- 0.16891 0.17229 0.18937 0.19765 0.20587 Eigenvalues --- 0.24100 0.25325 0.27062 0.30247 0.32805 Eigenvalues --- 0.37349 0.38216 0.43625 0.55444 0.84767 Eigenvalues --- 2.08727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 RFO step: Lambda=-3.59347788D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89366 0.24189 -0.13556 Iteration 1 RMS(Cart)= 0.01259795 RMS(Int)= 0.00013301 Iteration 2 RMS(Cart)= 0.00013431 RMS(Int)= 0.00010321 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010321 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.22597 0.00045 -0.00013 0.00060 0.00047 5.22643 R2 12.38436 0.00011 -0.01284 -0.03324 -0.04624 12.33811 R3 5.51360 -0.00010 0.00140 -0.00018 0.00122 5.51481 R4 5.49678 0.00011 -0.00196 0.00020 -0.00178 5.49500 R5 5.90578 0.00041 0.00138 -0.00417 -0.00252 5.90326 R6 3.62140 0.00005 -0.00046 -0.00045 -0.00091 3.62049 R7 5.45236 0.00001 -0.00015 -0.00122 -0.00138 5.45099 R8 5.44379 -0.00008 -0.00120 -0.00135 -0.00253 5.44126 R9 5.54878 -0.00046 -0.00015 -0.00513 -0.00529 5.54349 R10 2.84324 0.00014 -0.00011 -0.00083 -0.00093 2.84231 R11 2.06232 -0.00016 -0.00003 -0.00042 -0.00044 2.06188 R12 2.06346 -0.00001 -0.00002 -0.00061 -0.00063 2.06283 R13 5.47041 -0.00007 0.00024 -0.00161 -0.00137 5.46904 R14 5.46464 0.00003 0.00014 -0.00055 -0.00042 5.46422 R15 2.71489 -0.00039 -0.00014 -0.00010 -0.00024 2.71466 R16 2.32176 0.00025 0.00021 -0.00030 -0.00009 2.32167 R17 5.46650 -0.00010 0.00052 -0.00200 -0.00146 5.46504 R18 5.47024 -0.00009 0.00048 -0.00259 -0.00209 5.46815 R19 1.86363 0.00034 -0.00007 -0.00019 -0.00026 1.86337 R20 5.55001 0.00002 -0.00099 0.00324 0.00217 5.55218 R21 5.54214 -0.00012 -0.00093 -0.00038 -0.00142 5.54072 R22 5.46600 0.00004 -0.00095 0.00030 -0.00075 5.46525 R23 5.43832 -0.00004 0.00009 -0.00154 -0.00144 5.43688 R24 5.44541 -0.00008 0.00066 -0.00063 0.00006 5.44547 R25 5.46263 0.00020 -0.00076 0.00401 0.00314 5.46577 R26 5.53416 0.00013 0.00106 0.00265 0.00391 5.53807 R27 5.49851 0.00023 0.00045 0.00344 0.00406 5.50257 R28 5.56154 -0.00013 0.00032 -0.00005 0.00031 5.56184 R29 5.42256 -0.00013 -0.00022 -0.00097 -0.00118 5.42139 R30 5.59598 -0.00001 -0.00019 -0.00175 -0.00196 5.59402 R31 5.39049 -0.00006 -0.00039 0.00014 -0.00029 5.39020 R32 5.50622 0.00013 0.00037 0.00195 0.00226 5.50848 R33 5.48558 -0.00002 0.00122 -0.00120 0.00002 5.48559 R34 5.55703 -0.00001 -0.00126 -0.00020 -0.00148 5.55555 R35 5.41254 -0.00004 -0.00041 -0.00040 -0.00083 5.41171 R36 5.56696 -0.00021 0.00086 -0.00201 -0.00112 5.56584 R37 5.42765 -0.00018 -0.00038 -0.00174 -0.00212 5.42553 R38 5.52576 0.00001 0.00184 -0.00091 0.00101 5.52677 R39 5.46865 -0.00006 -0.00140 0.00055 -0.00091 5.46774 R40 5.61261 -0.00023 0.00061 0.00292 0.00362 5.61623 R41 5.43667 -0.00004 -0.00028 -0.00315 -0.00348 5.43319 R42 5.45917 0.00017 -0.00083 0.00160 0.00077 5.45993 R43 5.47224 0.00029 -0.00007 0.00547 0.00534 5.47759 R44 5.44407 -0.00042 0.00046 -0.00915 -0.00862 5.43544 R45 5.37185 0.00015 -0.00121 0.00036 -0.00079 5.37106 A1 2.00629 0.00086 -0.00379 -0.00022 -0.00410 2.00219 A2 1.89822 -0.00021 -0.00395 -0.00667 -0.01075 1.88746 A3 2.01054 0.00012 0.00288 0.00822 0.01119 2.02173 A4 1.16635 0.00102 0.00027 0.00347 0.00388 1.17023 A5 1.54834 0.00012 -0.00008 0.00366 0.00360 1.55194 A6 1.57482 -0.00016 0.00146 0.00166 0.00315 1.57797 A7 0.84000 -0.00015 -0.00410 -0.00358 -0.00773 0.83227 A8 2.29905 -0.00022 0.00209 -0.00436 -0.00236 2.29669 A9 1.82376 0.00033 -0.00213 0.00648 0.00434 1.82810 A10 1.92335 -0.00029 -0.00069 -0.00162 -0.00232 1.92103 A11 1.90974 0.00123 0.00063 -0.00211 -0.00148 1.90826 A12 1.14793 -0.00010 0.00192 0.00416 0.00609 1.15402 A13 1.12895 0.00013 0.00095 0.00604 0.00701 1.13595 A14 1.22431 0.00020 0.00185 0.00522 0.00693 1.23124 A15 1.79965 0.00010 0.00169 0.00711 0.00878 1.80843 A16 1.86945 -0.00003 0.00238 0.00492 0.00720 1.87665 A17 1.86011 0.00019 0.00121 0.00527 0.00637 1.86648 A18 1.92234 0.00008 0.00023 -0.00103 -0.00080 1.92153 A19 1.92035 0.00025 0.00005 0.00188 0.00192 1.92227 A20 1.86240 -0.00019 0.00023 -0.00129 -0.00106 1.86133 A21 1.94576 0.00014 -0.00010 0.00066 0.00055 1.94631 A22 1.89071 -0.00017 -0.00027 0.00099 0.00073 1.89144 A23 1.92023 -0.00014 -0.00012 -0.00132 -0.00144 1.91879 A24 2.28825 -0.00005 -0.00078 -0.00174 -0.00254 2.28570 A25 2.25100 0.00000 -0.00068 0.00015 -0.00057 2.25044 A26 1.74386 0.00004 0.00147 0.00172 0.00319 1.74705 A27 1.98092 0.00033 0.00012 -0.00034 -0.00022 1.98070 A28 2.23059 -0.00010 -0.00020 0.00106 0.00086 2.23145 A29 2.07166 -0.00023 0.00008 -0.00071 -0.00063 2.07103 A30 2.21640 -0.00004 -0.00014 -0.00037 -0.00055 2.21585 A31 2.30546 -0.00014 0.00019 -0.00237 -0.00219 2.30327 A32 1.76109 0.00018 -0.00002 0.00295 0.00292 1.76402 A33 1.88700 0.00073 -0.00005 0.00158 0.00153 1.88853 A34 2.13560 0.00026 -0.00094 0.00134 0.00050 2.13610 A35 2.24024 -0.00002 0.00045 0.00155 0.00211 2.24235 A36 1.87253 -0.00025 0.00073 -0.00064 -0.00014 1.87239 A37 1.83106 -0.00032 0.00073 -0.00708 -0.00640 1.82467 A38 1.72131 0.00002 -0.00076 0.00017 -0.00056 1.72075 A39 1.75791 0.00009 -0.00095 0.00127 0.00029 1.75820 A40 1.70572 0.00018 -0.00151 0.00048 -0.00103 1.70469 A41 1.80995 0.00003 -0.00137 0.00074 -0.00074 1.80921 A42 1.75439 -0.00017 0.00022 -0.00243 -0.00224 1.75214 A43 2.02037 0.00051 -0.00081 -0.00212 -0.00370 2.01667 A44 2.19384 -0.00018 -0.00148 -0.00494 -0.00717 2.18667 A45 1.87838 -0.00034 -0.00479 -0.00049 -0.00597 1.87241 A46 1.64340 0.00016 -0.00178 0.00325 0.00147 1.64487 A47 1.84098 -0.00004 -0.00027 -0.00033 -0.00060 1.84038 A48 1.28398 0.00003 0.00033 0.00039 0.00070 1.28468 A49 1.64177 0.00001 -0.00142 -0.00014 -0.00157 1.64020 A50 1.82221 0.00003 -0.00106 0.00057 -0.00046 1.82175 A51 1.31619 0.00024 -0.00048 0.00237 0.00183 1.31802 A52 2.22238 0.00001 0.00080 0.00121 0.00204 2.22442 A53 2.30515 0.00013 -0.00068 0.00069 -0.00020 2.30495 A54 1.74965 -0.00014 0.00007 -0.00162 -0.00144 1.74821 A55 2.29531 -0.00013 0.00179 -0.00237 -0.00059 2.29472 A56 2.15982 0.00028 -0.00150 0.00397 0.00244 2.16227 A57 1.78677 -0.00016 -0.00031 -0.00170 -0.00199 1.78478 A58 1.64314 -0.00026 -0.00050 -0.00009 -0.00059 1.64255 A59 1.84747 -0.00023 -0.00029 -0.00062 -0.00087 1.84660 A60 1.30194 0.00035 -0.00069 0.00309 0.00230 1.30424 A61 1.66677 0.00001 -0.00010 0.00108 0.00100 1.66777 A62 1.82896 0.00004 -0.00078 0.00047 -0.00033 1.82863 A63 1.28002 -0.00008 0.00014 0.00077 0.00090 1.28092 A64 1.49900 -0.00010 -0.00165 -0.00219 -0.00392 1.49508 A65 1.80946 -0.00013 -0.00022 -0.00042 -0.00069 1.80877 A66 1.21290 -0.00004 0.00056 -0.00087 -0.00023 1.21267 A67 1.59399 -0.00014 -0.00154 0.00142 -0.00022 1.59377 A68 1.77160 -0.00025 -0.00076 -0.00126 -0.00207 1.76954 A69 1.24930 -0.00022 0.00081 -0.00387 -0.00296 1.24633 A70 2.26114 0.00006 -0.00046 0.00118 0.00070 2.26184 A71 2.18180 0.00004 0.00006 0.00231 0.00236 2.18416 A72 1.79949 -0.00009 0.00035 -0.00290 -0.00254 1.79694 A73 2.27536 0.00028 0.00029 0.00348 0.00384 2.27920 A74 2.22748 0.00011 -0.00080 -0.00173 -0.00272 2.22476 A75 1.76714 -0.00039 0.00078 -0.00253 -0.00163 1.76551 A76 1.72710 0.00024 -0.00204 -0.00481 -0.00678 1.72033 A77 2.17466 -0.00043 -0.00313 0.00241 -0.00077 2.17389 A78 1.82478 0.00037 -0.00146 0.00471 0.00304 1.82781 A79 1.84360 0.00015 -0.00249 -0.00045 -0.00292 1.84069 A80 2.12222 -0.00019 0.00100 -0.00180 -0.00071 2.12150 A81 1.88674 0.00007 -0.00161 0.00125 -0.00048 1.88626 A82 2.33750 0.00008 0.00135 0.00360 0.00496 2.34246 A83 2.39160 0.00003 0.00210 0.00116 0.00323 2.39483 A84 1.58032 -0.00011 0.00102 -0.00184 -0.00084 1.57948 A85 1.53846 0.00015 -0.00063 0.00133 0.00063 1.53909 A86 2.40941 0.00038 0.00104 0.00365 0.00465 2.41406 A87 1.58402 0.00019 0.00109 -0.00120 -0.00018 1.58384 D1 1.51079 0.00073 0.00524 0.01910 0.02410 1.53489 D2 -3.06934 0.00110 0.00120 0.01988 0.02120 -3.04814 D3 -0.28573 0.00036 0.00367 0.01235 0.01604 -0.26969 D4 1.50044 0.00037 0.00201 0.00906 0.01117 1.51161 D5 2.03919 -0.00026 -0.00380 -0.00977 -0.01351 2.02568 D6 -2.16331 -0.00014 -0.00377 -0.00816 -0.01188 -2.17520 D7 -0.06158 -0.00014 -0.00424 -0.00945 -0.01362 -0.07521 D8 0.11685 -0.00020 0.00143 -0.00410 -0.00271 0.11414 D9 2.19753 -0.00009 0.00146 -0.00249 -0.00108 2.19645 D10 -1.98393 -0.00008 0.00099 -0.00378 -0.00282 -1.98675 D11 -2.18231 0.00001 -0.00062 0.00036 -0.00023 -2.18255 D12 -0.10163 0.00012 -0.00060 0.00196 0.00139 -0.10024 D13 2.00010 0.00013 -0.00106 0.00067 -0.00035 1.99975 D14 2.05197 0.00019 -0.00002 0.00269 0.00270 2.05467 D15 -2.15054 0.00031 0.00001 0.00429 0.00433 -2.14621 D16 -0.04881 0.00031 -0.00046 0.00300 0.00259 -0.04622 D17 -1.18763 -0.00082 0.00335 0.00118 0.00453 -1.18311 D18 -2.99575 -0.00085 0.00447 0.00134 0.00579 -2.98996 D19 0.83655 0.00011 -0.00140 0.00134 -0.00002 0.83653 D20 -0.97157 0.00008 -0.00029 0.00151 0.00124 -0.97032 D21 2.39271 0.00001 0.00042 0.00698 0.00747 2.40018 D22 0.58460 -0.00003 0.00153 0.00715 0.00873 0.59333 D23 0.03470 0.00032 0.00244 0.00560 0.00811 0.04281 D24 -1.77341 0.00029 0.00355 0.00577 0.00937 -1.76404 D25 3.02661 0.00086 -0.00236 0.00104 -0.00136 3.02525 D26 1.23120 0.00098 -0.00185 0.00331 0.00142 1.23262 D27 0.96866 -0.00006 0.00039 -0.00168 -0.00130 0.96736 D28 -0.82675 0.00006 0.00090 0.00059 0.00148 -0.82527 D29 -0.57564 -0.00007 -0.00078 -0.00814 -0.00895 -0.58459 D30 -2.37105 0.00004 -0.00027 -0.00587 -0.00617 -2.37722 D31 1.75034 -0.00021 -0.00323 -0.00426 -0.00753 1.74281 D32 -0.04507 -0.00009 -0.00273 -0.00198 -0.00475 -0.04982 D33 -1.21355 -0.00035 0.00496 -0.00512 -0.00025 -1.21381 D34 1.22154 -0.00046 -0.01153 -0.01748 -0.02906 1.19248 D35 1.94064 0.00009 0.00858 0.00714 0.01574 1.95638 D36 -1.90745 -0.00003 -0.00791 -0.00522 -0.01307 -1.92052 D37 -3.03773 -0.00015 0.00846 0.00409 0.01255 -3.02517 D38 -0.60263 -0.00027 -0.00802 -0.00827 -0.01625 -0.61889 D39 0.69983 0.00012 0.00849 0.00538 0.01384 0.71367 D40 3.13493 0.00001 -0.00799 -0.00698 -0.01497 3.11996 D41 -2.58970 -0.00043 -0.00218 0.00982 0.00763 -2.58207 D42 -0.43786 -0.00003 -0.00214 0.01123 0.00909 -0.42877 D43 1.64489 -0.00017 -0.00212 0.00991 0.00779 1.65269 D44 1.53188 0.00004 -0.00130 -0.00556 -0.00683 1.52505 D45 -1.62587 0.00006 0.00032 0.00732 0.00771 -1.61816 D46 0.58755 0.00001 -0.00247 -0.01056 -0.01303 0.57452 D47 -2.57019 0.00004 -0.00084 0.00232 0.00151 -2.56868 D48 2.54621 0.00025 0.00058 0.00020 0.00071 2.54692 D49 -0.61153 0.00028 0.00221 0.01308 0.01525 -0.59628 D50 1.62810 0.00006 -0.00114 -0.00505 -0.00625 1.62184 D51 -1.54094 0.00010 0.00143 0.00736 0.00874 -1.53220 D52 2.58469 -0.00006 0.00064 -0.00131 -0.00070 2.58398 D53 -0.58435 -0.00001 0.00321 0.01109 0.01429 -0.57006 D54 0.61917 -0.00014 -0.00321 -0.01174 -0.01494 0.60424 D55 -2.54987 -0.00009 -0.00065 0.00067 0.00006 -2.54981 D56 1.79046 -0.00015 -0.00030 -0.00481 -0.00513 1.78533 D57 -1.66837 -0.00022 0.00092 0.00512 0.00605 -1.66232 D58 0.82333 -0.00017 -0.00229 -0.00999 -0.01228 0.81104 D59 -2.63550 -0.00025 -0.00107 -0.00006 -0.00110 -2.63660 D60 2.74029 0.00001 0.00123 0.00243 0.00365 2.74395 D61 -0.71853 -0.00007 0.00245 0.01236 0.01483 -0.70370 D62 1.53487 0.00036 0.00100 -0.00976 -0.00876 1.52610 D63 -1.60017 0.00023 0.00056 -0.01217 -0.01161 -1.61177 D64 -0.60208 -0.00011 0.00085 -0.01188 -0.01103 -0.61310 D65 2.54608 -0.00024 0.00042 -0.01429 -0.01387 2.53221 D66 -2.71737 0.00008 0.00125 -0.01131 -0.01006 -2.72743 D67 0.43078 -0.00005 0.00081 -0.01372 -0.01291 0.41788 D68 -1.71647 0.00000 0.00100 0.00876 0.00974 -1.70672 D69 -0.42340 0.00008 0.00087 0.01003 0.01086 -0.41254 D70 1.43787 -0.00003 -0.00028 -0.00140 -0.00173 1.43614 D71 2.73093 0.00005 -0.00041 -0.00013 -0.00061 2.73033 D72 1.61800 0.00011 -0.00246 -0.00689 -0.00933 1.60867 D73 0.29208 -0.00013 -0.00162 -0.00931 -0.01082 0.28125 D74 -1.53595 0.00013 -0.00122 0.00294 0.00179 -1.53416 D75 -2.86187 -0.00011 -0.00038 0.00052 0.00030 -2.86157 D76 -3.12818 0.00008 -0.00181 0.00796 0.00615 -3.12204 D77 0.00750 0.00020 -0.00142 0.01013 0.00871 0.01621 D78 -1.69709 -0.00005 0.00249 0.00466 0.00715 -1.68994 D79 -0.38546 0.00024 0.00164 0.00785 0.00938 -0.37608 D80 1.46525 -0.00008 0.00054 -0.00466 -0.00416 1.46109 D81 2.77687 0.00021 -0.00031 -0.00147 -0.00193 2.77494 D82 1.70545 -0.00010 -0.00227 -0.00933 -0.01158 1.69387 D83 0.41062 -0.00002 -0.00237 -0.01040 -0.01276 0.39786 D84 -1.45847 -0.00007 -0.00018 0.00074 0.00060 -1.45786 D85 -2.75330 0.00002 -0.00028 -0.00033 -0.00057 -2.75387 D86 -1.85669 0.00013 0.00168 0.00652 0.00815 -1.84854 D87 -0.67456 0.00009 0.00184 0.00504 0.00688 -0.66768 D88 1.54398 0.00018 0.00066 -0.00187 -0.00132 1.54265 D89 2.72610 0.00013 0.00082 -0.00335 -0.00259 2.72352 D90 1.76881 -0.00017 -0.00013 -0.01255 -0.01262 1.75618 D91 0.52145 0.00008 -0.00068 -0.00894 -0.00964 0.51181 D92 -1.65237 -0.00016 0.00070 -0.00357 -0.00274 -1.65512 D93 -2.89973 0.00008 0.00015 0.00004 0.00024 -2.89949 D94 -1.81658 -0.00014 -0.00030 -0.00329 -0.00369 -1.82027 D95 1.18342 -0.00017 0.00118 -0.00009 0.00098 1.18439 D96 -0.03590 -0.00017 -0.00128 -0.00448 -0.00578 -0.04168 D97 2.96410 -0.00020 0.00019 -0.00128 -0.00112 2.96298 D98 1.80556 -0.00014 0.00017 -0.00359 -0.00342 1.80214 D99 -0.97502 -0.00007 0.00043 -0.00298 -0.00254 -0.97756 D100 -0.06325 0.00017 -0.00015 0.00346 0.00331 -0.05994 D101 -2.84383 0.00024 0.00012 0.00407 0.00419 -2.83963 D102 -1.80575 0.00000 -0.00025 0.00209 0.00187 -1.80389 D103 0.98026 0.00004 -0.00046 0.00409 0.00365 0.98390 D104 0.03672 0.00004 -0.00206 0.00249 0.00044 0.03715 D105 2.82273 0.00008 -0.00227 0.00449 0.00222 2.82494 D106 1.74747 0.00018 0.00082 -0.00554 -0.00465 1.74283 D107 -1.18673 0.00022 -0.00141 0.00081 -0.00049 -1.18722 D108 -0.01050 0.00003 0.00276 -0.00553 -0.00275 -0.01326 D109 -2.94471 0.00007 0.00053 0.00082 0.00140 -2.94331 D110 -2.51390 -0.00028 -0.00465 -0.01118 -0.01578 -2.52968 D111 -0.51217 0.00019 -0.01018 -0.00783 -0.01780 -0.52996 D112 1.21385 -0.00018 0.00845 0.00069 0.00878 1.22263 D113 -3.06761 0.00030 0.00293 0.00404 0.00676 -3.06084 D114 2.46792 0.00005 0.00705 0.00531 0.01225 2.48017 D115 0.31371 -0.00005 0.01095 0.00532 0.01612 0.32983 D116 -1.33410 0.00022 -0.00743 -0.00661 -0.01383 -1.34794 D117 2.79487 0.00012 -0.00354 -0.00660 -0.00996 2.78491 D118 -0.60023 -0.00008 0.00152 -0.00061 0.00090 -0.59933 D119 2.23596 -0.00007 0.00097 -0.00017 0.00081 2.23677 D120 -2.43152 0.00001 0.00129 0.00066 0.00195 -2.42957 D121 0.40466 0.00002 0.00074 0.00110 0.00186 0.40653 D122 0.16361 -0.00008 0.00158 -0.00558 -0.00402 0.15959 D123 1.73120 0.00012 -0.00017 -0.00187 -0.00206 1.72914 D124 0.77250 0.00008 0.00074 0.00242 0.00322 0.77572 D125 -2.26244 0.00009 -0.00024 -0.00008 -0.00029 -2.26273 D126 2.58485 0.00012 0.00001 0.00307 0.00315 2.58800 D127 -0.45009 0.00012 -0.00097 0.00057 -0.00036 -0.45045 D128 -0.13655 0.00000 -0.00071 0.00038 -0.00036 -0.13690 D129 -1.71615 -0.00006 0.00064 0.00007 0.00073 -1.71543 D130 -1.41132 -0.00024 0.00050 -0.00474 -0.00413 -1.41545 D131 1.61599 -0.00026 0.00181 -0.00202 -0.00018 1.61582 D132 1.22541 -0.00010 0.00007 -0.00358 -0.00356 1.22184 D133 -1.64197 -0.00003 -0.00023 -0.00264 -0.00288 -1.64485 D134 -0.69269 0.00004 -0.00216 0.00694 0.00476 -0.68793 D135 2.28185 0.00003 -0.00054 0.00172 0.00113 2.28298 D136 -2.53077 0.00021 -0.00200 0.00756 0.00551 -2.52526 D137 0.44377 0.00020 -0.00038 0.00234 0.00188 0.44564 D138 0.17201 0.00000 0.00187 -0.00101 0.00090 0.17290 D139 1.74250 -0.00011 0.00121 -0.00005 0.00115 1.74365 D140 0.64790 -0.00015 0.00098 -0.00160 -0.00061 0.64729 D141 -2.19657 -0.00020 0.00118 -0.00395 -0.00276 -2.19933 D142 2.45995 -0.00011 0.00019 -0.00140 -0.00122 2.45873 D143 -0.38452 -0.00016 0.00039 -0.00375 -0.00337 -0.38789 D144 -0.15549 0.00004 -0.00081 0.00555 0.00477 -0.15072 D145 -1.75072 0.00006 -0.00097 0.00433 0.00336 -1.74735 D146 -0.00013 0.00000 0.00348 0.00270 0.00615 0.00602 D147 2.29656 -0.00009 0.00191 0.00098 0.00296 2.29952 D148 -1.85466 0.00009 0.00316 0.00209 0.00524 -1.84942 D149 0.44203 0.00000 0.00159 0.00038 0.00205 0.44408 D150 0.32034 -0.00007 0.00090 0.00099 0.00186 0.32220 D151 1.72049 -0.00014 -0.00065 -0.00154 -0.00228 1.71821 D152 0.06740 0.00001 -0.00526 0.00122 -0.00408 0.06333 D153 -2.19113 0.00022 -0.00003 -0.00119 -0.00133 -2.19247 D154 1.84217 -0.00020 -0.00560 -0.00041 -0.00605 1.83612 D155 -0.41637 0.00001 -0.00036 -0.00282 -0.00331 -0.41967 D156 -0.22475 -0.00013 -0.00219 0.00173 -0.00041 -0.22516 D157 -1.75269 -0.00001 -0.00097 0.00062 -0.00024 -1.75293 D158 -1.24090 0.00026 -0.00073 0.00353 0.00280 -1.23810 D159 1.62148 0.00031 -0.00102 0.00554 0.00451 1.62598 D160 1.33831 0.00014 0.00142 -0.00237 -0.00104 1.33727 D161 -1.64264 0.00012 -0.00034 0.00196 0.00156 -1.64107 D162 -0.30282 -0.00027 0.00538 0.00382 0.00911 -0.29371 D163 1.65178 0.00013 -0.00059 0.00272 0.00220 1.65398 D164 0.43899 0.00003 -0.00532 -0.00233 -0.00760 0.43139 D165 -1.69496 -0.00011 -0.00101 -0.00147 -0.00251 -1.69747 Item Value Threshold Converged? Maximum Force 0.001233 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.070151 0.001800 NO RMS Displacement 0.012632 0.001200 NO Predicted change in Energy=-6.811607D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.805145 1.381022 0.380261 2 16 0 0.972816 -0.348775 -1.610765 3 52 0 0.293773 -0.507189 6.444820 4 6 0 -0.813119 0.102523 -2.137418 5 48 0 3.129871 -0.381117 5.933734 6 6 0 -1.556435 -1.135649 -2.557759 7 48 0 -0.642397 2.118370 5.723083 8 8 0 -2.200987 -1.814138 -1.467881 9 48 0 -0.868276 -2.388784 4.517490 10 8 0 -1.659773 -1.605660 -3.688158 11 52 0 4.608413 0.815527 0.962036 12 52 0 0.213232 3.791718 0.711660 13 1 0 -1.325025 0.620005 -1.324603 14 52 0 0.249169 -1.091471 1.486733 15 1 0 -0.726675 0.762325 -3.002742 16 52 0 5.002436 1.814036 6.158633 17 1 0 -2.646145 -2.618015 -1.825542 18 52 0 4.909962 -2.476254 5.037814 19 48 0 4.583617 -1.811277 2.171760 20 48 0 4.907211 2.476093 3.292444 21 52 0 -3.226449 2.800070 4.617883 22 52 0 0.598106 4.727520 5.885954 23 52 0 0.324903 -5.016930 3.968377 24 52 0 -3.576689 -2.410158 3.394645 25 48 0 1.509430 4.785300 3.085770 26 48 0 -2.267822 2.822325 1.838785 27 48 0 -2.616358 -1.158173 0.876123 28 48 0 1.207681 -3.840634 1.440422 29 48 0 3.419102 4.195458 5.929894 30 48 0 3.171103 -4.500015 4.029462 31 52 0 4.337363 5.322133 3.335783 32 52 0 3.962843 -4.449601 1.098969 33 48 0 -4.237047 0.387511 3.451981 34 52 0 -4.267980 1.172903 0.542354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.765710 0.000000 3 Te 6.529048 8.085706 0.000000 4 C 3.850788 1.915880 8.674778 0.000000 5 Cd 5.975040 7.846872 2.884538 8.995809 0.000000 6 C 5.125018 2.813019 9.212202 1.504087 9.728116 7 Cd 5.922829 7.904496 2.879389 8.116666 4.530101 8 O 5.447363 3.498675 8.398975 2.459278 9.233391 9 Cd 6.202845 6.716157 2.933489 7.106157 4.692724 10 O 6.121924 3.581319 10.377872 2.457542 10.817625 11 Te 2.918314 4.603528 7.101170 6.285538 5.323140 12 Te 2.907828 4.807734 7.166324 4.772923 7.293105 13 H 3.644677 2.510078 8.015922 1.091102 8.575069 14 Te 3.123870 3.266459 4.992595 3.960877 5.345921 15 H 4.270551 2.461790 9.586939 1.091603 9.800052 16 Te 6.618138 9.015494 5.257518 10.274941 2.894093 17 H 6.377448 4.276967 9.027602 3.295236 9.928365 18 Te 6.797887 8.014418 5.212110 9.533504 2.891539 19 Cd 4.595667 5.429944 6.193743 7.166338 4.279157 20 Cd 4.393496 6.892083 6.334134 8.236468 4.277733 21 Te 6.729642 8.145250 5.164070 7.663877 7.228708 22 Te 6.555048 9.061456 5.273246 9.367852 5.701780 23 Te 7.483281 7.303307 5.145047 8.048890 5.763787 24 Te 7.240421 7.071168 5.282551 6.674924 7.452647 25 Cd 4.358479 6.978834 6.385255 7.389474 6.117891 26 Cd 4.560012 5.697105 6.234019 5.032263 7.494381 27 Cd 5.122800 4.440935 6.316884 3.731281 7.694309 28 Cd 5.361585 4.643057 6.082030 5.695003 5.987732 29 Cd 6.428401 9.137610 5.669895 9.987258 4.585706 30 Cd 7.054722 7.340124 5.482303 8.665321 4.537982 31 Te 5.538917 8.243040 7.745819 9.150285 6.382353 32 Te 6.258463 5.753233 7.588334 7.348867 6.373489 33 Cd 6.850592 7.301793 5.503263 6.560936 7.811618 34 Te 6.078851 5.866631 7.646660 4.501439 9.284943 6 7 8 9 10 6 C 0.000000 7 Cd 8.944074 0.000000 8 O 1.436534 8.342889 0.000000 9 Cd 7.218245 4.671072 6.158815 0.000000 10 O 1.228573 10.172262 2.294778 8.280846 0.000000 11 Te 7.362159 7.206662 7.693345 7.273444 8.171696 12 Te 6.172501 5.352248 6.481085 7.338433 7.210980 13 H 2.157903 7.237470 2.590925 6.587222 3.263745 14 Te 4.429455 5.389308 3.905797 3.480976 5.539670 15 H 2.118683 8.830968 3.341789 8.154964 2.635872 16 Te 11.300217 5.669785 11.100300 7.404208 12.370879 17 H 1.980156 9.134008 0.986055 6.591466 2.338189 18 Te 10.065001 7.239396 9.660645 5.802277 10.957278 19 Cd 7.779785 7.440783 7.699211 5.963145 8.565094 20 Cd 9.436539 6.069112 9.570436 7.650099 10.417044 21 Te 8.352764 2.891973 7.705778 5.700462 9.531802 22 Te 10.503099 2.893620 10.232649 7.393562 11.699180 23 Te 7.822674 7.411287 6.796389 2.938086 8.613840 24 Te 6.413806 5.877012 5.088413 2.932021 7.381590 25 Cd 8.735364 4.324153 8.834903 7.692256 9.837395 26 Cd 5.958291 4.269114 5.695199 6.024106 7.108015 27 Cd 3.593813 6.174568 2.469246 4.222529 4.684865 28 Cd 5.562619 7.567940 4.917715 3.985701 6.286472 29 Cd 11.190037 4.566490 11.064706 7.983028 12.326998 30 Cd 8.778385 7.823948 8.142116 4.583890 9.553864 31 Te 10.543891 6.384458 10.805164 9.378344 11.545376 32 Te 7.403807 9.258991 7.178244 6.266814 7.913179 33 Cd 6.754455 4.590783 5.761756 4.493522 7.848353 34 Te 4.721503 6.393647 4.151616 6.328137 5.693890 11 12 13 14 15 11 Te 0.000000 12 Te 5.313944 0.000000 13 H 6.361810 4.070917 0.000000 14 Te 4.786957 4.944447 3.648403 0.000000 15 H 6.647214 4.884407 1.787296 4.954212 0.000000 16 Te 5.306307 7.517792 9.872248 7.270637 10.856316 17 H 8.496376 7.463116 3.532856 4.656645 4.061633 18 Te 5.247735 8.947756 9.430919 6.020864 10.339759 19 Cd 2.892084 7.254358 7.283388 4.446890 7.848446 20 Cd 2.877075 5.515864 7.975146 6.138849 8.620153 21 Te 8.870664 5.298429 6.609178 6.085073 8.274974 22 Te 7.458634 5.272302 8.518348 7.303120 9.822766 23 Te 7.836077 9.392068 7.906513 4.644731 9.116036 24 Te 9.127898 7.747592 6.043441 4.473953 7.688549 25 Cd 5.465623 2.881620 6.695910 6.219455 7.632462 26 Cd 7.216546 2.892363 3.968136 4.666582 5.482619 27 Cd 7.490005 5.703950 3.110089 2.930620 4.722797 28 Cd 5.785643 7.731288 5.827286 2.911835 6.683612 29 Cd 6.125194 6.137636 9.376478 7.598801 10.429087 30 Cd 6.303170 9.407956 8.665782 5.159588 9.609203 31 Te 5.100748 5.122172 8.711592 7.827300 9.306623 32 Te 5.306325 9.062500 7.715967 5.021830 8.122794 33 Cd 9.199194 6.237224 5.599078 5.116221 7.357081 34 Te 8.893492 5.193084 3.528769 5.140416 5.027635 16 17 18 19 20 16 Te 0.000000 17 H 11.911797 0.000000 18 Te 4.435242 10.208844 0.000000 19 Cd 5.404948 8.300524 2.960230 0.000000 20 Cd 2.943200 10.449732 5.250910 4.443218 0.000000 21 Te 8.429752 8.438609 9.706550 9.393890 8.247313 22 Te 5.287803 11.133248 8.438353 8.510900 5.510318 23 Te 8.563798 6.939122 5.349907 5.625006 8.809077 24 Te 9.954137 5.306549 8.644515 8.273132 9.790938 25 Cd 5.520143 9.808102 8.252531 7.334908 4.113401 26 Cd 8.516712 6.570214 9.477833 8.277884 7.328991 27 Cd 9.735756 3.070996 8.700718 7.344716 8.697735 28 Cd 8.284743 5.197431 5.339443 4.006256 7.550996 29 Cd 2.868874 11.973196 6.894215 7.180567 3.482360 30 Cd 6.910456 8.465422 2.852371 3.560276 7.226573 31 Te 4.551653 11.766673 8.002475 7.231952 2.902851 32 Te 8.118750 7.455615 4.506177 2.914960 7.325872 33 Cd 9.732881 6.278248 9.715132 9.180291 9.381103 34 Te 10.857912 4.754822 10.851734 9.482145 9.666718 21 22 23 24 25 21 Te 0.000000 22 Te 4.466574 0.000000 23 Te 8.610427 9.935092 0.000000 24 Te 5.363344 8.636086 4.727245 0.000000 25 Cd 5.358830 2.945315 9.912912 8.816952 0.000000 26 Cd 2.939872 5.312522 8.527093 5.613619 4.435750 27 Cd 5.480937 8.370936 5.753525 2.971978 7.565021 28 Cd 8.593993 9.672001 2.924642 5.362411 8.786636 29 Cd 6.916055 2.871069 9.914116 9.950012 3.476176 30 Cd 9.724513 9.757781 2.893404 7.092475 9.479916 31 Te 8.075632 4.564973 11.108385 11.064538 2.889273 32 Te 10.799371 10.883760 4.667974 8.140885 9.759611 33 Cd 2.863753 6.938199 7.091264 2.875119 7.245458 34 Te 4.510255 8.054077 8.434823 4.631606 7.273022 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.110056 0.000000 28 Cd 7.525479 4.705029 0.000000 29 Cd 7.138892 9.519913 9.467022 0.000000 30 Cd 9.380706 7.389598 3.315560 8.904179 0.000000 31 Te 7.219315 9.818275 9.866286 2.973552 9.915440 32 Te 9.604656 7.359962 2.842244 9.918192 3.035981 33 Cd 3.522580 3.413329 7.181130 8.902647 8.893935 34 Te 2.898613 2.876313 7.478298 9.861676 9.984082 31 32 33 34 31 Te 0.000000 32 Te 10.031469 0.000000 33 Cd 9.893660 9.806758 0.000000 34 Te 9.953456 9.983427 3.013922 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.419384 -0.312268 3.032481 2 16 0 -1.923726 0.296341 4.369861 3 52 0 0.077727 0.241872 -3.464031 4 6 0 -3.007295 -1.278326 4.499851 5 48 0 1.925732 2.081560 -2.230750 6 6 0 -4.464477 -0.907020 4.467746 7 48 0 0.945949 -2.332480 -2.510205 8 8 0 -5.003413 -0.817903 3.139125 9 48 0 -2.569466 0.736214 -2.300693 10 8 0 -5.205526 -0.678978 5.420760 11 52 0 2.136534 2.046727 3.088101 12 52 0 1.035644 -3.142769 2.779591 13 1 0 -2.754277 -1.975542 3.699617 14 52 0 -1.918931 0.451789 1.107107 15 1 0 -2.788461 -1.729330 5.469543 16 52 0 4.720361 1.785475 -1.539261 17 1 0 -5.951051 -0.554227 3.208124 18 52 0 1.465909 4.791756 -1.333867 19 48 0 0.769888 3.979283 1.426279 20 48 0 4.179454 1.134024 1.279508 21 52 0 -0.712272 -4.644354 -1.991508 22 52 0 3.564716 -3.365662 -1.841154 23 52 0 -3.669786 3.442211 -1.985693 24 52 0 -4.782318 -1.151959 -1.933495 25 48 0 3.329761 -2.884398 1.055061 26 48 0 -0.931826 -4.104025 0.889931 27 48 0 -4.105244 -1.492617 0.940210 28 48 0 -3.098433 3.102770 0.862441 29 48 0 5.144573 -1.038588 -1.265121 30 48 0 -1.374334 5.026545 -1.215903 31 52 0 5.686175 -1.320090 1.645109 32 52 0 -1.736968 5.426116 1.771742 33 48 0 -3.364609 -3.632709 -1.613666 34 52 0 -3.794183 -4.331001 1.286607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0116889 0.0113606 0.0083485 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3334.0315668238 Hartrees. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12285 LenP2D= 30669. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.141630945 A.U. after 12 cycles Convg = 0.9474D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12285 LenP2D= 30669. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000177215 -0.000833955 0.000181972 2 16 0.000278102 0.000110271 0.000032935 3 52 -0.000156613 0.000026544 -0.000065764 4 6 0.000255911 0.000017101 0.000048907 5 48 0.000040488 -0.000060695 -0.000007168 6 6 -0.000430723 0.000093212 0.000638261 7 48 -0.000128923 0.000073809 -0.000081543 8 8 0.000215757 0.000182583 -0.000378628 9 48 0.000291364 0.000223894 0.000294684 10 8 0.000116169 -0.000121962 -0.000397239 11 52 0.000286011 0.000331786 -0.000056848 12 52 0.000048735 0.000022696 0.000044098 13 1 -0.000184588 -0.000011297 0.000057166 14 52 -0.000129439 0.000607080 -0.000128318 15 1 -0.000034242 0.000103747 -0.000199189 16 52 -0.000068970 -0.000000161 -0.000082640 17 1 -0.000248396 -0.000374921 -0.000094900 18 52 -0.000065303 0.000018966 -0.000103851 19 48 -0.000055792 0.000097178 -0.000055192 20 48 0.000006290 0.000187330 -0.000167026 21 52 -0.000216049 -0.000005807 -0.000146730 22 52 0.000159580 -0.000032976 -0.000041732 23 52 -0.000158978 -0.000083200 -0.000205693 24 52 -0.000125056 -0.000393694 -0.000121031 25 48 -0.000149609 0.000008681 0.000000317 26 48 0.000227273 0.000157002 0.000212236 27 48 -0.000326430 0.000062185 0.000511162 28 48 -0.000095539 -0.000207158 0.000057071 29 48 -0.000076062 -0.000132825 0.000078727 30 48 0.000019896 -0.000040808 0.000125773 31 52 0.000102328 0.000089557 0.000105079 32 52 0.000027828 0.000023439 -0.000064289 33 48 0.000164525 0.000069306 0.000077808 34 52 0.000233238 -0.000206907 -0.000068412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833955 RMS 0.000207043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001276320 RMS 0.000177207 Search for a local minimum. Step number 73 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 69 71 72 73 DE= -7.11D-05 DEPred=-6.81D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 6.8288D-01 3.5600D-01 Trust test= 1.04D+00 RLast= 1.19D-01 DXMaxT set to 4.06D-01 ITU= 1 1 1 0 -1 0 -1 0 -1 1 0 0 -1 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 0 0 1 0 0 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 ITU= -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00161 0.00276 0.00387 0.00607 0.00890 Eigenvalues --- 0.00969 0.01081 0.01195 0.01301 0.01429 Eigenvalues --- 0.01461 0.01695 0.01771 0.01856 0.02017 Eigenvalues --- 0.02143 0.02558 0.02678 0.02934 0.03045 Eigenvalues --- 0.03815 0.04040 0.04359 0.04526 0.04649 Eigenvalues --- 0.04731 0.05104 0.05358 0.05680 0.05981 Eigenvalues --- 0.06031 0.06168 0.06197 0.06301 0.06400 Eigenvalues --- 0.06485 0.06666 0.06682 0.06763 0.06927 Eigenvalues --- 0.07045 0.07129 0.07150 0.07240 0.07289 Eigenvalues --- 0.07397 0.07523 0.07579 0.07642 0.07685 Eigenvalues --- 0.07725 0.07759 0.07907 0.08061 0.08089 Eigenvalues --- 0.08297 0.08367 0.08403 0.08630 0.08705 Eigenvalues --- 0.08878 0.08990 0.09037 0.09412 0.09567 Eigenvalues --- 0.09924 0.10682 0.10732 0.11117 0.11590 Eigenvalues --- 0.11956 0.12715 0.13017 0.13386 0.13618 Eigenvalues --- 0.14116 0.14431 0.15022 0.15334 0.16080 Eigenvalues --- 0.16697 0.17117 0.18855 0.19476 0.20593 Eigenvalues --- 0.24958 0.25802 0.27049 0.30018 0.33531 Eigenvalues --- 0.37393 0.38304 0.43548 0.55566 0.84951 Eigenvalues --- 2.11068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 RFO step: Lambda=-1.79550726D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30862 -0.18768 -0.20911 0.08817 Iteration 1 RMS(Cart)= 0.00590432 RMS(Int)= 0.00006798 Iteration 2 RMS(Cart)= 0.00003982 RMS(Int)= 0.00006155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006155 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.22643 0.00023 -0.00037 0.00306 0.00269 5.22913 R2 12.33811 0.00009 0.00535 -0.00398 0.00144 12.33955 R3 5.51481 -0.00006 -0.00063 -0.00180 -0.00242 5.51239 R4 5.49500 0.00014 0.00108 0.00080 0.00189 5.49689 R5 5.90326 -0.00010 -0.00140 -0.00364 -0.00519 5.89807 R6 3.62049 0.00035 0.00006 0.00039 0.00045 3.62094 R7 5.45099 0.00007 0.00000 0.00187 0.00190 5.45289 R8 5.44126 0.00003 0.00045 0.00255 0.00301 5.44427 R9 5.54349 -0.00023 -0.00114 -0.00259 -0.00372 5.53977 R10 2.84231 0.00043 -0.00052 -0.00022 -0.00075 2.84157 R11 2.06188 0.00012 -0.00015 -0.00016 -0.00031 2.06157 R12 2.06283 0.00022 -0.00024 0.00049 0.00026 2.06309 R13 5.46904 -0.00002 -0.00067 -0.00051 -0.00117 5.46787 R14 5.46422 0.00000 -0.00025 0.00031 0.00007 5.46428 R15 2.71466 -0.00025 0.00026 -0.00125 -0.00099 2.71367 R16 2.32167 0.00040 -0.00032 0.00058 0.00025 2.32192 R17 5.46504 -0.00001 -0.00084 -0.00009 -0.00093 5.46411 R18 5.46815 -0.00002 -0.00117 -0.00042 -0.00159 5.46656 R19 1.86337 0.00045 -0.00016 0.00034 0.00018 1.86355 R20 5.55218 -0.00001 0.00187 0.00225 0.00417 5.55635 R21 5.54072 0.00004 0.00054 0.00160 0.00221 5.54292 R22 5.46525 0.00004 0.00066 0.00144 0.00217 5.46741 R23 5.43688 0.00000 -0.00050 0.00074 0.00023 5.43712 R24 5.44547 -0.00004 -0.00040 -0.00074 -0.00118 5.44429 R25 5.46577 -0.00001 0.00208 -0.00005 0.00211 5.46788 R26 5.53807 -0.00005 0.00135 0.00013 0.00136 5.53943 R27 5.50257 0.00013 0.00138 -0.00012 0.00114 5.50372 R28 5.56184 0.00001 -0.00022 0.00104 0.00080 5.56264 R29 5.42139 -0.00009 -0.00008 -0.00168 -0.00177 5.41962 R30 5.59402 0.00003 -0.00075 -0.00110 -0.00183 5.59219 R31 5.39020 0.00001 0.00028 0.00016 0.00045 5.39065 R32 5.50848 0.00008 0.00091 0.00152 0.00246 5.51094 R33 5.48559 -0.00003 -0.00090 0.00018 -0.00072 5.48488 R34 5.55555 -0.00006 0.00016 -0.00153 -0.00134 5.55422 R35 5.41171 -0.00001 0.00014 -0.00051 -0.00035 5.41136 R36 5.56584 -0.00006 -0.00090 -0.00016 -0.00110 5.56474 R37 5.42553 -0.00008 -0.00028 -0.00145 -0.00173 5.42380 R38 5.52677 0.00002 -0.00075 0.00018 -0.00063 5.52614 R39 5.46774 0.00001 0.00088 -0.00070 0.00020 5.46795 R40 5.61623 -0.00014 0.00105 -0.00101 0.00000 5.61622 R41 5.43319 0.00011 -0.00138 0.00013 -0.00121 5.43197 R42 5.45993 0.00012 0.00112 0.00108 0.00219 5.46212 R43 5.47759 0.00007 0.00212 0.00211 0.00426 5.48185 R44 5.43544 -0.00028 -0.00299 -0.00591 -0.00895 5.42649 R45 5.37106 0.00010 0.00066 -0.00096 -0.00034 5.37072 A1 2.00219 0.00038 0.00039 0.00089 0.00130 2.00349 A2 1.88746 -0.00005 -0.00062 0.00255 0.00201 1.88947 A3 2.02173 0.00008 0.00230 -0.00144 0.00080 2.02253 A4 1.17023 0.00044 0.00103 0.00035 0.00135 1.17157 A5 1.55194 0.00015 0.00113 0.00359 0.00472 1.55666 A6 1.57797 -0.00013 -0.00018 -0.00045 -0.00063 1.57733 A7 0.83227 -0.00005 -0.00053 0.00052 0.00000 0.83227 A8 2.29669 -0.00019 -0.00261 -0.00304 -0.00561 2.29108 A9 1.82810 0.00031 0.00277 0.00551 0.00828 1.83638 A10 1.92103 -0.00018 -0.00057 -0.00082 -0.00139 1.91964 A11 1.90826 0.00128 -0.00109 -0.00108 -0.00217 1.90610 A12 1.15402 -0.00012 -0.00046 -0.00170 -0.00218 1.15185 A13 1.13595 0.00008 0.00062 0.00097 0.00158 1.13753 A14 1.23124 0.00009 -0.00014 0.00100 0.00093 1.23216 A15 1.80843 0.00004 0.00055 0.00081 0.00134 1.80977 A16 1.87665 -0.00008 -0.00058 -0.00124 -0.00180 1.87484 A17 1.86648 0.00009 0.00007 0.00069 0.00077 1.86726 A18 1.92153 0.00029 -0.00075 0.00050 -0.00025 1.92128 A19 1.92227 0.00007 0.00028 0.00065 0.00093 1.92321 A20 1.86133 -0.00010 -0.00038 -0.00035 -0.00073 1.86060 A21 1.94631 0.00011 0.00038 -0.00121 -0.00083 1.94548 A22 1.89144 -0.00045 0.00077 0.00030 0.00107 1.89250 A23 1.91879 0.00006 -0.00032 0.00015 -0.00018 1.91861 A24 2.28570 -0.00002 -0.00004 -0.00065 -0.00068 2.28502 A25 2.25044 0.00000 0.00052 0.00049 0.00102 2.25145 A26 1.74705 0.00002 -0.00046 0.00016 -0.00033 1.74671 A27 1.98070 0.00079 -0.00072 -0.00013 -0.00085 1.97985 A28 2.23145 -0.00053 0.00091 -0.00072 0.00019 2.23164 A29 2.07103 -0.00026 -0.00019 0.00085 0.00066 2.07169 A30 2.21585 -0.00002 0.00005 0.00013 0.00021 2.21606 A31 2.30327 -0.00010 -0.00061 -0.00182 -0.00245 2.30083 A32 1.76402 0.00012 0.00058 0.00170 0.00226 1.76627 A33 1.88853 0.00015 0.00046 0.00182 0.00228 1.89081 A34 2.13610 0.00024 0.00095 0.00354 0.00443 2.14053 A35 2.24235 0.00001 0.00071 0.00040 0.00104 2.24339 A36 1.87239 -0.00025 -0.00111 -0.00332 -0.00434 1.86805 A37 1.82467 -0.00031 -0.00315 -0.00562 -0.00875 1.81592 A38 1.72075 0.00000 0.00034 -0.00073 -0.00043 1.72032 A39 1.75820 0.00011 0.00007 0.00065 0.00072 1.75892 A40 1.70469 0.00015 0.00075 0.00211 0.00283 1.70752 A41 1.80921 0.00003 0.00070 -0.00016 0.00059 1.80980 A42 1.75214 -0.00008 -0.00190 -0.00086 -0.00275 1.74940 A43 2.01667 0.00037 -0.00112 0.00414 0.00347 2.02014 A44 2.18667 -0.00008 -0.00131 -0.00197 -0.00285 2.18382 A45 1.87241 -0.00026 0.00078 -0.00237 -0.00121 1.87120 A46 1.64487 0.00017 0.00234 0.00173 0.00408 1.64896 A47 1.84038 -0.00004 0.00046 -0.00120 -0.00075 1.83962 A48 1.28468 0.00002 -0.00006 0.00050 0.00044 1.28513 A49 1.64020 0.00004 0.00094 0.00039 0.00135 1.64155 A50 1.82175 0.00003 0.00121 0.00035 0.00154 1.82329 A51 1.31802 0.00017 0.00106 0.00169 0.00279 1.32081 A52 2.22442 0.00000 0.00057 0.00037 0.00093 2.22535 A53 2.30495 0.00009 0.00008 0.00087 0.00107 2.30602 A54 1.74821 -0.00009 -0.00055 -0.00109 -0.00171 1.74649 A55 2.29472 -0.00017 -0.00112 -0.00165 -0.00277 2.29194 A56 2.16227 0.00020 0.00159 0.00222 0.00384 2.16610 A57 1.78478 -0.00004 -0.00030 -0.00047 -0.00079 1.78399 A58 1.64255 -0.00022 0.00070 -0.00196 -0.00126 1.64129 A59 1.84660 -0.00015 0.00038 -0.00203 -0.00168 1.84492 A60 1.30424 0.00020 0.00139 0.00073 0.00218 1.30642 A61 1.66777 0.00003 0.00087 0.00022 0.00110 1.66887 A62 1.82863 0.00002 0.00090 -0.00036 0.00055 1.82918 A63 1.28092 -0.00008 0.00021 0.00000 0.00020 1.28112 A64 1.49508 -0.00002 0.00005 0.00180 0.00191 1.49698 A65 1.80877 -0.00013 0.00017 -0.00138 -0.00118 1.80759 A66 1.21267 -0.00005 -0.00083 -0.00069 -0.00158 1.21108 A67 1.59377 -0.00012 0.00177 -0.00055 0.00127 1.59504 A68 1.76954 -0.00020 0.00012 -0.00244 -0.00229 1.76725 A69 1.24633 -0.00014 -0.00172 -0.00266 -0.00444 1.24189 A70 2.26184 -0.00003 0.00115 0.00017 0.00132 2.26316 A71 2.18416 0.00001 0.00034 -0.00008 0.00027 2.18443 A72 1.79694 0.00002 -0.00111 -0.00043 -0.00154 1.79540 A73 2.27920 0.00024 0.00177 0.00227 0.00399 2.28319 A74 2.22476 0.00003 -0.00102 -0.00163 -0.00254 2.22222 A75 1.76551 -0.00026 -0.00111 -0.00075 -0.00193 1.76358 A76 1.72033 0.00023 -0.00138 0.00189 0.00049 1.72081 A77 2.17389 -0.00030 0.00171 -0.00415 -0.00241 2.17148 A78 1.82781 0.00020 0.00227 0.00382 0.00622 1.83403 A79 1.84069 0.00010 0.00082 -0.00067 0.00012 1.84081 A80 2.12150 -0.00019 -0.00156 -0.00138 -0.00298 2.11852 A81 1.88626 0.00010 0.00139 0.00126 0.00272 1.88898 A82 2.34246 0.00007 -0.00042 0.00252 0.00209 2.34454 A83 2.39483 0.00003 -0.00161 0.00063 -0.00097 2.39386 A84 1.57948 -0.00010 -0.00140 -0.00093 -0.00233 1.57715 A85 1.53909 0.00013 0.00044 0.00127 0.00174 1.54083 A86 2.41406 0.00026 -0.00008 0.00318 0.00311 2.41717 A87 1.58384 0.00014 -0.00088 0.00275 0.00190 1.58573 D1 1.53489 0.00009 0.00477 -0.00494 -0.00004 1.53485 D2 -3.04814 0.00039 0.00620 0.00089 0.00702 -3.04112 D3 -0.26969 -0.00003 0.00359 -0.00406 -0.00050 -0.27019 D4 1.51161 -0.00009 0.00258 -0.00440 -0.00184 1.50977 D5 2.02568 -0.00011 -0.00212 0.00157 -0.00058 2.02510 D6 -2.17520 -0.00003 -0.00151 0.00325 0.00170 -2.17349 D7 -0.07521 -0.00003 -0.00175 0.00274 0.00095 -0.07426 D8 0.11414 -0.00018 -0.00220 -0.00312 -0.00529 0.10885 D9 2.19645 -0.00010 -0.00159 -0.00144 -0.00300 2.19344 D10 -1.98675 -0.00010 -0.00184 -0.00195 -0.00376 -1.99051 D11 -2.18255 0.00001 0.00042 -0.00006 0.00034 -2.18221 D12 -0.10024 0.00009 0.00102 0.00162 0.00262 -0.09762 D13 1.99975 0.00009 0.00078 0.00111 0.00186 2.00161 D14 2.05467 0.00012 0.00080 0.00089 0.00168 2.05635 D15 -2.14621 0.00020 0.00140 0.00257 0.00396 -2.14224 D16 -0.04622 0.00020 0.00116 0.00206 0.00321 -0.04301 D17 -1.18311 -0.00035 -0.00008 -0.00151 -0.00157 -1.18468 D18 -2.98996 -0.00040 0.00041 -0.00075 -0.00031 -2.99026 D19 0.83653 0.00010 0.00075 0.00105 0.00178 0.83831 D20 -0.97032 0.00005 0.00124 0.00181 0.00305 -0.96728 D21 2.40018 0.00007 0.00160 0.00371 0.00522 2.40540 D22 0.59333 0.00002 0.00209 0.00447 0.00648 0.59981 D23 0.04281 0.00018 0.00166 0.00068 0.00230 0.04511 D24 -1.76404 0.00013 0.00215 0.00143 0.00356 -1.76048 D25 3.02525 0.00040 -0.00043 0.00006 -0.00033 3.02492 D26 1.23262 0.00043 0.00118 0.00041 0.00164 1.23426 D27 0.96736 0.00001 -0.00137 -0.00032 -0.00168 0.96568 D28 -0.82527 0.00005 0.00025 0.00002 0.00029 -0.82498 D29 -0.58459 -0.00008 -0.00275 -0.00475 -0.00746 -0.59205 D30 -2.37722 -0.00005 -0.00114 -0.00440 -0.00549 -2.38271 D31 1.74281 -0.00004 -0.00184 0.00033 -0.00150 1.74131 D32 -0.04982 -0.00001 -0.00023 0.00067 0.00047 -0.04935 D33 -1.21381 -0.00021 -0.00276 0.00086 -0.00185 -1.21566 D34 1.19248 -0.00024 -0.00291 -0.00011 -0.00296 1.18951 D35 1.95638 0.00001 0.00019 0.00017 0.00034 1.95672 D36 -1.92052 -0.00002 0.00004 -0.00080 -0.00077 -1.92129 D37 -3.02517 -0.00011 -0.00122 0.00004 -0.00123 -3.02641 D38 -0.61889 -0.00014 -0.00137 -0.00093 -0.00234 -0.62123 D39 0.71367 0.00004 0.00019 -0.00039 -0.00021 0.71346 D40 3.11996 0.00001 0.00004 -0.00136 -0.00132 3.11864 D41 -2.58207 -0.00076 0.00309 -0.00466 -0.00157 -2.58364 D42 -0.42877 -0.00038 0.00325 -0.00541 -0.00216 -0.43093 D43 1.65269 -0.00033 0.00279 -0.00508 -0.00229 1.65040 D44 1.52505 0.00006 -0.00088 0.00146 0.00057 1.52561 D45 -1.61816 0.00005 0.00218 0.00103 0.00317 -1.61499 D46 0.57452 0.00006 -0.00097 0.00187 0.00089 0.57541 D47 -2.56868 0.00005 0.00208 0.00144 0.00349 -2.56519 D48 2.54692 0.00015 -0.00096 0.00252 0.00163 2.54855 D49 -0.59628 0.00014 0.00210 0.00209 0.00424 -0.59205 D50 1.62184 0.00005 -0.00105 -0.00012 -0.00113 1.62071 D51 -1.53220 0.00005 0.00139 0.00040 0.00180 -1.53040 D52 2.58398 -0.00007 -0.00166 -0.00226 -0.00389 2.58009 D53 -0.57006 -0.00007 0.00079 -0.00175 -0.00096 -0.57102 D54 0.60424 -0.00004 -0.00122 -0.00151 -0.00276 0.60147 D55 -2.54981 -0.00004 0.00123 -0.00099 0.00017 -2.54964 D56 1.78533 -0.00011 -0.00107 -0.00337 -0.00443 1.78090 D57 -1.66232 -0.00015 0.00124 -0.00102 0.00021 -1.66211 D58 0.81104 -0.00007 -0.00077 -0.00270 -0.00349 0.80756 D59 -2.63660 -0.00011 0.00153 -0.00034 0.00115 -2.63545 D60 2.74395 -0.00002 -0.00044 -0.00201 -0.00242 2.74153 D61 -0.70370 -0.00006 0.00186 0.00034 0.00222 -0.70148 D62 1.52610 0.00020 -0.00310 0.02064 0.01754 1.54364 D63 -1.61177 0.00024 -0.00343 0.02210 0.01867 -1.59310 D64 -0.61310 -0.00017 -0.00319 0.02029 0.01710 -0.59601 D65 2.53221 -0.00012 -0.00352 0.02175 0.01823 2.55044 D66 -2.72743 -0.00001 -0.00353 0.02067 0.01714 -2.71030 D67 0.41788 0.00003 -0.00386 0.02213 0.01826 0.43614 D68 -1.70672 -0.00003 0.00144 -0.00057 0.00088 -1.70585 D69 -0.41254 0.00004 0.00200 0.00041 0.00242 -0.41012 D70 1.43614 -0.00002 -0.00097 -0.00023 -0.00118 1.43496 D71 2.73033 0.00005 -0.00042 0.00075 0.00036 2.73069 D72 1.60867 0.00014 -0.00017 0.00165 0.00147 1.61015 D73 0.28125 -0.00004 -0.00149 -0.00019 -0.00175 0.27950 D74 -1.53416 0.00013 0.00218 0.00132 0.00347 -1.53069 D75 -2.86157 -0.00005 0.00085 -0.00052 0.00025 -2.86133 D76 -3.12204 0.00000 0.00272 -0.00571 -0.00298 -3.12502 D77 0.01621 -0.00004 0.00303 -0.00703 -0.00400 0.01221 D78 -1.68994 -0.00006 -0.00086 -0.00015 -0.00100 -1.69094 D79 -0.37608 0.00009 0.00077 0.00007 0.00092 -0.37516 D80 1.46109 -0.00006 -0.00270 -0.00052 -0.00320 1.45788 D81 2.77494 0.00009 -0.00106 -0.00030 -0.00129 2.77366 D82 1.69387 -0.00006 -0.00101 -0.00006 -0.00105 1.69281 D83 0.39786 0.00002 -0.00146 -0.00011 -0.00155 0.39631 D84 -1.45786 -0.00006 0.00098 0.00036 0.00133 -1.45653 D85 -2.75387 0.00002 0.00052 0.00031 0.00084 -2.75303 D86 -1.84854 0.00009 0.00027 0.00245 0.00276 -1.84579 D87 -0.66768 0.00006 -0.00063 0.00251 0.00187 -0.66581 D88 1.54265 0.00010 -0.00182 0.00021 -0.00153 1.54112 D89 2.72352 0.00007 -0.00272 0.00027 -0.00241 2.72110 D90 1.75618 -0.00011 -0.00328 -0.00097 -0.00429 1.75190 D91 0.51181 0.00005 -0.00188 0.00176 -0.00011 0.51170 D92 -1.65512 -0.00008 -0.00101 0.00200 0.00090 -1.65421 D93 -2.89949 0.00008 0.00040 0.00472 0.00508 -2.89441 D94 -1.82027 -0.00006 -0.00145 -0.00058 -0.00196 -1.82222 D95 1.18439 -0.00009 0.00017 0.00116 0.00142 1.18581 D96 -0.04168 -0.00011 -0.00182 -0.00255 -0.00436 -0.04605 D97 2.96298 -0.00013 -0.00020 -0.00081 -0.00099 2.96199 D98 1.80214 -0.00018 -0.00109 -0.00309 -0.00421 1.79793 D99 -0.97756 -0.00013 -0.00181 -0.00349 -0.00533 -0.98288 D100 -0.05994 0.00013 0.00205 0.00280 0.00483 -0.05510 D101 -2.83963 0.00018 0.00133 0.00240 0.00372 -2.83591 D102 -1.80389 0.00002 0.00078 0.00236 0.00313 -1.80075 D103 0.98390 0.00005 0.00220 0.00086 0.00306 0.98696 D104 0.03715 0.00006 0.00136 0.00251 0.00386 0.04101 D105 2.82494 0.00009 0.00278 0.00101 0.00378 2.82873 D106 1.74283 0.00017 -0.00248 0.00105 -0.00152 1.74131 D107 -1.18722 0.00014 0.00048 0.00198 0.00236 -1.18486 D108 -0.01326 0.00003 -0.00295 -0.00090 -0.00387 -0.01713 D109 -2.94331 0.00000 0.00001 0.00003 0.00001 -2.94329 D110 -2.52968 -0.00016 -0.00323 -0.00025 -0.00350 -2.53317 D111 -0.52996 0.00015 -0.00031 0.00431 0.00386 -0.52610 D112 1.22263 -0.00015 -0.00270 0.00096 -0.00149 1.22114 D113 -3.06084 0.00016 0.00022 0.00552 0.00587 -3.05498 D114 2.48017 0.00001 0.00025 0.00006 0.00033 2.48050 D115 0.32983 -0.00008 -0.00136 -0.00006 -0.00136 0.32847 D116 -1.34794 0.00019 -0.00025 0.00140 0.00100 -1.34694 D117 2.78491 0.00010 -0.00185 0.00128 -0.00069 2.78422 D118 -0.59933 -0.00007 -0.00147 -0.00175 -0.00324 -0.60257 D119 2.23677 -0.00007 -0.00049 -0.00092 -0.00144 2.23533 D120 -2.42957 0.00002 -0.00128 -0.00002 -0.00129 -2.43086 D121 0.40653 0.00002 -0.00030 0.00081 0.00050 0.40703 D122 0.15959 -0.00011 -0.00307 -0.00243 -0.00551 0.15408 D123 1.72914 0.00010 -0.00070 -0.00008 -0.00077 1.72837 D124 0.77572 0.00005 0.00127 0.00141 0.00265 0.77838 D125 -2.26273 0.00006 0.00000 0.00000 -0.00001 -2.26274 D126 2.58800 0.00008 0.00229 0.00169 0.00394 2.59194 D127 -0.45045 0.00008 0.00103 0.00028 0.00127 -0.44918 D128 -0.13690 0.00002 0.00037 0.00057 0.00096 -0.13594 D129 -1.71543 -0.00005 -0.00058 -0.00019 -0.00079 -1.71622 D130 -1.41545 -0.00020 -0.00321 -0.00298 -0.00624 -1.42170 D131 1.61582 -0.00022 -0.00187 -0.00153 -0.00342 1.61240 D132 1.22184 -0.00001 -0.00041 -0.00007 -0.00044 1.22140 D133 -1.64485 0.00007 -0.00067 0.00002 -0.00064 -1.64549 D134 -0.68793 0.00000 0.00322 0.00065 0.00389 -0.68404 D135 2.28298 0.00004 0.00077 -0.00029 0.00050 2.28348 D136 -2.52526 0.00010 0.00301 0.00224 0.00530 -2.51996 D137 0.44564 0.00013 0.00057 0.00130 0.00192 0.44756 D138 0.17290 0.00005 -0.00123 0.00482 0.00355 0.17645 D139 1.74365 -0.00009 -0.00019 0.00347 0.00327 1.74693 D140 0.64729 -0.00014 -0.00044 -0.00330 -0.00373 0.64356 D141 -2.19933 -0.00017 -0.00176 -0.00208 -0.00383 -2.20317 D142 2.45873 -0.00013 0.00027 -0.00374 -0.00346 2.45527 D143 -0.38789 -0.00015 -0.00106 -0.00252 -0.00357 -0.39146 D144 -0.15072 0.00007 0.00274 0.00210 0.00484 -0.14588 D145 -1.74735 0.00007 0.00202 0.00176 0.00377 -1.74358 D146 0.00602 -0.00003 -0.00014 -0.00109 -0.00121 0.00481 D147 2.29952 -0.00013 -0.00057 -0.00242 -0.00304 2.29648 D148 -1.84942 0.00009 -0.00048 0.00102 0.00055 -1.84887 D149 0.44408 -0.00001 -0.00091 -0.00032 -0.00127 0.44280 D150 0.32220 -0.00010 0.00021 -0.00258 -0.00236 0.31984 D151 1.71821 -0.00008 -0.00007 -0.00022 -0.00023 1.71798 D152 0.06333 0.00005 0.00235 0.00017 0.00253 0.06586 D153 -2.19247 0.00019 0.00002 0.00234 0.00243 -2.19004 D154 1.83612 -0.00012 0.00197 -0.00209 -0.00012 1.83601 D155 -0.41967 0.00003 -0.00036 0.00008 -0.00022 -0.41989 D156 -0.22516 -0.00010 0.00185 -0.00529 -0.00347 -0.22864 D157 -1.75293 -0.00001 0.00035 -0.00496 -0.00468 -1.75761 D158 -1.23810 0.00017 0.00066 0.00347 0.00414 -1.23396 D159 1.62598 0.00018 0.00210 0.00239 0.00449 1.63048 D160 1.33727 0.00007 -0.00083 0.00184 0.00109 1.33836 D161 -1.64107 0.00001 0.00118 0.00220 0.00342 -1.63765 D162 -0.29371 -0.00021 -0.00042 -0.00515 -0.00550 -0.29921 D163 1.65398 0.00010 0.00079 -0.00170 -0.00094 1.65304 D164 0.43139 0.00003 0.00138 -0.00094 0.00039 0.43178 D165 -1.69747 -0.00005 0.00007 -0.00011 -0.00001 -1.69748 Item Value Threshold Converged? Maximum Force 0.001276 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.037234 0.001800 NO RMS Displacement 0.005908 0.001200 NO Predicted change in Energy=-3.359647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.808943 1.373410 0.381847 2 16 0 0.977146 -0.357454 -1.610454 3 52 0 0.292448 -0.504261 6.449218 4 6 0 -0.808080 0.098165 -2.136659 5 48 0 3.128757 -0.381056 5.932948 6 6 0 -1.553101 -1.137746 -2.559220 7 48 0 -0.647171 2.121165 5.725127 8 8 0 -2.217305 -1.803343 -1.473889 9 48 0 -0.868316 -2.389441 4.527619 10 8 0 -1.642240 -1.615776 -3.687608 11 52 0 4.615236 0.823399 0.957413 12 52 0 0.220149 3.787617 0.711403 13 1 0 -1.320132 0.614572 -1.323472 14 52 0 0.247088 -1.091121 1.490044 15 1 0 -0.719439 0.760019 -3.000364 16 52 0 5.001762 1.813362 6.153328 17 1 0 -2.665848 -2.606052 -1.830202 18 52 0 4.906666 -2.475161 5.030196 19 48 0 4.581998 -1.805027 2.166153 20 48 0 4.908101 2.484057 3.288661 21 52 0 -3.230061 2.799169 4.616228 22 52 0 0.596968 4.727767 5.886060 23 52 0 0.322400 -5.019076 3.968564 24 52 0 -3.576625 -2.415774 3.401581 25 48 0 1.509518 4.785016 3.086874 26 48 0 -2.263597 2.824242 1.840618 27 48 0 -2.620097 -1.159157 0.883921 28 48 0 1.203792 -3.841509 1.441101 29 48 0 3.416501 4.193060 5.931850 30 48 0 3.168623 -4.501045 4.024017 31 52 0 4.336726 5.329225 3.342449 32 52 0 3.959303 -4.444017 1.092574 33 48 0 -4.232811 0.382334 3.452863 34 52 0 -4.262300 1.171438 0.541210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.767135 0.000000 3 Te 6.529809 8.090036 0.000000 4 C 3.849406 1.916118 8.677059 0.000000 5 Cd 5.969488 7.844291 2.885543 8.991490 0.000000 6 C 5.124365 2.812679 9.217338 1.503692 9.726731 7 Cd 5.928092 7.911555 2.880981 8.119488 4.534526 8 O 5.454007 3.509097 8.412021 2.457827 9.244702 9 Cd 6.205980 6.723886 2.931521 7.113678 4.688832 10 O 6.116074 3.571992 10.379486 2.457410 10.809350 11 Te 2.917031 4.606957 7.114007 6.285825 5.330692 12 Te 2.908827 4.810995 7.165750 4.772920 7.287137 13 H 3.643496 2.510912 8.016665 1.090938 8.569686 14 Te 3.121122 3.268690 4.993984 3.959892 5.342996 15 H 4.267120 2.461502 9.587331 1.091740 9.793606 16 Te 6.610420 9.010344 5.257049 10.267427 2.893473 17 H 6.383810 4.286711 9.039792 3.295149 9.939545 18 Te 6.783401 8.001502 5.214314 9.520721 2.891574 19 Cd 4.579961 5.417859 6.199748 7.154668 4.281162 20 Cd 4.391797 6.894050 6.342193 8.234154 4.285696 21 Te 6.734563 8.150854 5.165325 7.665696 7.230640 22 Te 6.558732 9.066517 5.271053 9.368639 5.701949 23 Te 7.479186 7.299648 5.151514 8.045986 5.765906 24 Te 7.244381 7.077712 5.283152 6.682576 7.450506 25 Cd 4.364160 6.985221 6.384596 7.390746 6.116402 26 Cd 4.562731 5.703990 6.233097 5.036741 7.489899 27 Cd 5.126634 4.450258 6.315405 3.740076 7.690737 28 Cd 5.355708 4.637025 6.086789 5.689378 5.988064 29 Cd 6.429402 9.140240 5.664998 9.985794 4.583157 30 Cd 7.044384 7.329337 5.488921 8.655681 4.540916 31 Te 5.550075 8.255685 7.748404 9.157163 6.385702 32 Te 6.242727 5.735820 7.593493 7.333983 6.373907 33 Cd 6.849537 7.302610 5.499288 6.561424 7.805528 34 Te 6.076692 5.866767 7.645800 4.500503 9.279482 6 7 8 9 10 6 C 0.000000 7 Cd 8.948274 0.000000 8 O 1.436012 8.348228 0.000000 9 Cd 7.229036 4.672097 6.179109 0.000000 10 O 1.228706 10.176172 2.294871 8.287791 0.000000 11 Te 7.366219 7.218603 7.713276 7.289585 8.165893 12 Te 6.172568 5.354132 6.478852 7.341955 7.212243 13 H 2.156842 7.239160 2.583381 6.592685 3.266091 14 Te 4.431635 5.390214 3.919871 3.486635 5.536506 15 H 2.119225 8.831315 3.338346 8.161605 2.639749 16 Te 11.295298 5.673494 11.107202 7.400290 12.359037 17 H 1.981312 9.138086 0.986150 6.610592 2.340593 18 Te 10.055670 7.242530 9.669820 5.797442 10.937404 19 Cd 7.772635 7.444829 7.712356 5.968583 8.546548 20 Cd 9.437282 6.076932 9.583063 7.658524 10.410760 21 Te 8.354553 2.891482 7.700540 5.701523 9.537642 22 Te 10.504751 2.892777 10.234471 7.392366 11.700843 23 Te 7.822672 7.416780 6.812587 2.940294 8.605767 24 Te 6.423329 5.879147 5.098336 2.933188 7.391782 25 Cd 8.737112 4.325250 8.837208 7.694327 9.838564 26 Cd 5.963282 4.265743 5.692333 6.029036 7.117664 27 Cd 3.604742 6.171727 2.477194 4.225976 4.697189 28 Cd 5.559978 7.571817 4.935098 3.991081 6.273551 29 Cd 11.189849 4.566061 11.069851 7.978774 12.323450 30 Cd 8.771856 7.829924 8.155537 4.583597 9.536159 31 Te 10.551847 6.388117 10.817854 9.384823 11.550012 32 Te 7.392809 9.261844 7.190993 6.271102 7.888370 33 Cd 6.755489 4.587323 5.754332 4.489729 7.854287 34 Te 4.720674 6.390941 4.134242 6.331702 5.702296 11 12 13 14 15 11 Te 0.000000 12 Te 5.306967 0.000000 13 H 6.361969 4.072026 0.000000 14 Te 4.798938 4.940555 3.644370 0.000000 15 H 6.642798 4.881228 1.787164 4.952237 0.000000 16 Te 5.303486 7.508399 9.864380 7.265616 10.845817 17 H 8.517401 7.461081 3.527059 4.669501 4.060570 18 Te 5.249094 8.935200 9.417460 6.013311 10.325179 19 Cd 2.893230 7.240145 7.270976 4.445024 7.834385 20 Cd 2.877199 5.506216 7.972304 6.143449 8.613555 21 Te 8.879149 5.303644 6.610622 6.082594 8.274891 22 Te 7.462046 5.272850 8.518861 7.301153 9.820615 23 Te 7.850477 9.390282 7.901997 4.645166 9.113140 24 Te 9.141815 7.754651 6.049866 4.475428 7.696367 25 Cd 5.465758 2.880997 6.697065 6.218728 7.630420 26 Cd 7.218156 2.893478 3.972938 4.664387 5.484574 27 Cd 7.502398 5.706780 3.115864 2.931341 4.731111 28 Cd 5.799420 7.726809 5.819769 2.912441 6.678285 29 Cd 6.126713 6.134666 9.374485 7.595880 10.424789 30 Cd 6.312404 9.400469 8.655293 5.155964 9.598840 31 Te 5.105726 5.123004 8.717730 7.834372 9.309872 32 Te 5.309820 9.049109 7.700587 5.018012 8.107081 33 Cd 9.203790 6.240225 5.599196 5.108152 7.357348 34 Te 8.894099 5.192851 3.527533 5.133618 5.026318 16 17 18 19 20 16 Te 0.000000 17 H 11.918902 0.000000 18 Te 4.434174 10.218862 0.000000 19 Cd 5.400602 8.315273 2.959261 0.000000 20 Cd 2.943625 10.463110 5.256120 4.445516 0.000000 21 Te 8.431928 8.431560 9.705476 9.393070 8.251752 22 Te 5.288421 11.134252 8.437309 8.508559 5.510588 23 Te 8.564568 6.955429 5.349211 5.632315 8.819747 24 Te 9.952207 5.313875 8.638410 8.274202 9.798554 25 Cd 5.516307 9.810158 8.247866 7.329157 4.109196 26 Cd 8.509218 6.566949 9.469411 8.270326 7.324330 27 Cd 9.731149 3.076047 8.693424 7.343803 8.702272 28 Cd 8.282948 5.215543 5.334771 4.010641 7.559641 29 Cd 2.867938 11.977994 6.891934 7.177458 3.483104 30 Cd 6.911302 8.479618 2.852611 3.566202 7.235895 31 Te 4.550232 11.779685 8.005109 7.234735 2.902472 32 Te 8.114971 7.470834 4.503194 2.916263 7.329477 33 Cd 9.727162 6.268700 9.704808 9.172842 9.380856 34 Te 10.850381 4.737265 10.840600 9.472138 9.662696 21 22 23 24 25 21 Te 0.000000 22 Te 4.469689 0.000000 23 Te 8.611876 9.937461 0.000000 24 Te 5.365734 8.638385 4.722399 0.000000 25 Cd 5.361541 2.944735 9.914981 8.821523 0.000000 26 Cd 2.939165 5.307715 8.528375 5.623025 4.431048 27 Cd 5.474533 8.368201 5.750851 2.971976 7.565707 28 Cd 8.592967 9.672558 2.924309 5.359905 8.787433 29 Cd 6.917412 2.870152 9.914202 9.949007 3.475757 30 Cd 9.725585 9.759692 2.893513 7.087605 9.479546 31 Te 8.079602 4.562620 11.117292 11.072923 2.890431 32 Te 10.796613 10.881380 4.672159 8.138519 9.754678 33 Cd 2.863567 6.937579 7.084570 2.874477 7.245129 34 Te 4.507859 8.051545 8.431411 4.638961 7.269954 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.112157 0.000000 28 Cd 7.524270 4.703997 0.000000 29 Cd 7.132696 9.516739 9.466637 0.000000 30 Cd 9.377424 7.384964 3.311646 8.904422 0.000000 31 Te 7.217666 9.825520 9.875868 2.973666 9.922863 32 Te 9.597482 7.356789 2.842065 9.915258 3.036739 33 Cd 3.527046 3.402426 7.172495 8.898257 8.885653 34 Te 2.900868 2.871577 7.471118 9.856631 9.976252 31 32 33 34 31 Te 0.000000 32 Te 10.035968 0.000000 33 Cd 9.895498 9.796702 0.000000 34 Te 9.953762 9.971564 3.016832 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.424822 -0.293751 3.030588 2 16 0 -1.924614 0.289423 4.371145 3 52 0 0.072675 0.234610 -3.468275 4 6 0 -2.985172 -1.300745 4.505658 5 48 0 1.896190 2.100750 -2.235931 6 6 0 -4.447158 -0.950229 4.476948 7 48 0 0.970368 -2.329781 -2.510101 8 8 0 -4.994836 -0.892967 3.150713 9 48 0 -2.578606 0.702129 -2.308123 10 8 0 -5.184927 -0.714003 5.430684 11 52 0 2.123502 2.076912 3.089859 12 52 0 1.079185 -3.117331 2.784676 13 1 0 -2.725364 -1.995431 3.705622 14 52 0 -1.923172 0.428803 1.105428 15 1 0 -2.756244 -1.747343 5.475214 16 52 0 4.693477 1.840631 -1.543322 17 1 0 -5.946603 -0.643924 3.218600 18 52 0 1.401461 4.804048 -1.336695 19 48 0 0.724151 3.985161 1.425171 20 48 0 4.171474 1.182151 1.277820 21 52 0 -0.661669 -4.657598 -1.982467 22 52 0 3.602542 -3.325503 -1.840504 23 52 0 -3.717333 3.393943 -1.987548 24 52 0 -4.772000 -1.208855 -1.932946 25 48 0 3.366182 -2.841171 1.054495 26 48 0 -0.875896 -4.111741 0.897609 27 48 0 -4.086341 -1.542477 0.939546 28 48 0 -3.138179 3.064281 0.859817 29 48 0 5.152390 -0.977406 -1.272891 30 48 0 -1.441471 5.006462 -1.217710 31 52 0 5.710256 -1.252790 1.634966 32 52 0 -1.801753 5.400907 1.771670 33 48 0 -3.322483 -3.669213 -1.604077 34 52 0 -3.736990 -4.369728 1.300874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0116949 0.0113517 0.0083513 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3333.7787720660 Hartrees. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12283 LenP2D= 30669. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.141665649 A.U. after 11 cycles Convg = 0.8643D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12283 LenP2D= 30669. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000109480 -0.000740593 0.000075670 2 16 0.000169401 0.000214038 0.000217139 3 52 -0.000113450 0.000071157 -0.000048366 4 6 0.000255555 0.000278347 0.000005273 5 48 0.000002439 -0.000079834 -0.000056288 6 6 -0.000444283 -0.000329201 0.000488523 7 48 -0.000066515 -0.000030552 -0.000071142 8 8 0.000325691 -0.000059495 0.000072177 9 48 0.000298666 0.000068824 0.000089111 10 8 0.000004259 -0.000014224 -0.000362590 11 52 0.000227376 0.000118918 -0.000004104 12 52 -0.000137616 0.000001288 0.000109901 13 1 -0.000092766 0.000039425 0.000130540 14 52 -0.000119065 0.000524818 -0.000151387 15 1 -0.000036618 0.000014913 -0.000192164 16 52 -0.000040635 -0.000004313 0.000002173 17 1 -0.000154500 -0.000185630 -0.000247850 18 52 -0.000073966 0.000027822 0.000013556 19 48 -0.000055383 0.000057472 -0.000112810 20 48 0.000009860 0.000172656 -0.000141324 21 52 -0.000162353 0.000025665 -0.000053364 22 52 0.000043432 -0.000002724 0.000030420 23 52 -0.000135973 0.000022177 -0.000153005 24 52 -0.000111038 -0.000288095 -0.000139428 25 48 -0.000020264 0.000057924 -0.000047878 26 48 0.000193548 0.000006040 0.000028939 27 48 0.000027384 -0.000151322 0.000068356 28 48 -0.000134564 -0.000111997 0.000002212 29 48 0.000004766 -0.000081021 0.000076719 30 48 0.000097985 0.000017883 0.000107132 31 52 0.000038972 0.000020248 0.000048713 32 52 0.000009599 0.000030435 -0.000009060 33 48 0.000028527 0.000236058 0.000038753 34 52 0.000052047 0.000072890 0.000185452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740593 RMS 0.000167700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001082721 RMS 0.000134912 Search for a local minimum. Step number 74 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 69 71 72 73 74 DE= -3.47D-05 DEPred=-3.36D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 6.33D-02 DXNew= 6.8288D-01 1.8980D-01 Trust test= 1.03D+00 RLast= 6.33D-02 DXMaxT set to 4.06D-01 ITU= 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 -1 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 0 0 1 0 0 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00158 0.00301 0.00395 0.00618 0.00847 Eigenvalues --- 0.00950 0.01076 0.01223 0.01276 0.01435 Eigenvalues --- 0.01452 0.01720 0.01789 0.01853 0.02024 Eigenvalues --- 0.02131 0.02420 0.02699 0.02741 0.02939 Eigenvalues --- 0.03581 0.03994 0.04346 0.04396 0.04609 Eigenvalues --- 0.04720 0.05113 0.05245 0.05704 0.05923 Eigenvalues --- 0.06021 0.06161 0.06207 0.06309 0.06386 Eigenvalues --- 0.06497 0.06638 0.06671 0.06770 0.06906 Eigenvalues --- 0.07032 0.07126 0.07168 0.07251 0.07288 Eigenvalues --- 0.07351 0.07525 0.07575 0.07646 0.07692 Eigenvalues --- 0.07720 0.07760 0.07910 0.08059 0.08070 Eigenvalues --- 0.08243 0.08349 0.08403 0.08556 0.08688 Eigenvalues --- 0.08877 0.09002 0.09047 0.09388 0.09588 Eigenvalues --- 0.09852 0.10702 0.10833 0.11087 0.11557 Eigenvalues --- 0.11933 0.12700 0.12999 0.13398 0.13622 Eigenvalues --- 0.14182 0.14375 0.15128 0.15190 0.15857 Eigenvalues --- 0.16581 0.17096 0.19047 0.20246 0.20789 Eigenvalues --- 0.25271 0.25906 0.27483 0.31106 0.34051 Eigenvalues --- 0.37363 0.38319 0.43406 0.55256 0.84825 Eigenvalues --- 2.06358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-1.09498712D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08276 0.14890 -0.20059 -0.08492 0.05385 Iteration 1 RMS(Cart)= 0.00653335 RMS(Int)= 0.00003967 Iteration 2 RMS(Cart)= 0.00002364 RMS(Int)= 0.00003734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003734 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.22913 -0.00005 0.00051 0.00235 0.00286 5.23199 R2 12.33955 -0.00009 -0.00792 0.00538 -0.00251 12.33704 R3 5.51239 0.00001 -0.00046 -0.00075 -0.00120 5.51119 R4 5.49689 0.00019 0.00044 0.00176 0.00221 5.49910 R5 5.89807 -0.00030 -0.00162 -0.00494 -0.00665 5.89141 R6 3.62094 0.00010 0.00000 0.00104 0.00105 3.62199 R7 5.45289 0.00004 -0.00017 0.00099 0.00084 5.45372 R8 5.44427 -0.00002 0.00004 0.00136 0.00141 5.44568 R9 5.53977 -0.00005 -0.00156 -0.00112 -0.00267 5.53710 R10 2.84157 0.00064 -0.00017 0.00096 0.00079 2.84236 R11 2.06157 0.00016 -0.00011 0.00030 0.00019 2.06177 R12 2.06309 0.00016 -0.00010 0.00033 0.00023 2.06332 R13 5.46787 0.00003 -0.00049 -0.00030 -0.00078 5.46709 R14 5.46428 -0.00005 -0.00014 -0.00061 -0.00075 5.46354 R15 2.71367 -0.00009 -0.00013 -0.00059 -0.00072 2.71294 R16 2.32192 0.00034 -0.00005 0.00056 0.00051 2.32243 R17 5.46411 -0.00002 -0.00061 -0.00053 -0.00114 5.46297 R18 5.46656 0.00003 -0.00076 -0.00030 -0.00106 5.46550 R19 1.86355 0.00031 0.00001 0.00051 0.00052 1.86407 R20 5.55635 -0.00006 0.00112 0.00143 0.00258 5.55893 R21 5.54292 0.00014 0.00014 0.00185 0.00202 5.54495 R22 5.46741 -0.00001 0.00032 0.00026 0.00062 5.46804 R23 5.43712 0.00004 -0.00035 0.00055 0.00020 5.43732 R24 5.44429 0.00000 -0.00035 -0.00014 -0.00052 5.44378 R25 5.46788 -0.00014 0.00107 -0.00084 0.00027 5.46815 R26 5.53943 -0.00007 0.00041 0.00104 0.00140 5.54083 R27 5.50372 0.00001 0.00077 0.00086 0.00155 5.50527 R28 5.56264 0.00010 0.00003 0.00116 0.00118 5.56383 R29 5.41962 -0.00007 -0.00036 -0.00187 -0.00224 5.41738 R30 5.59219 0.00006 -0.00047 -0.00075 -0.00121 5.59099 R31 5.39065 -0.00003 0.00010 -0.00108 -0.00096 5.38970 R32 5.51094 0.00004 0.00048 0.00100 0.00151 5.51245 R33 5.48488 -0.00005 -0.00052 -0.00004 -0.00055 5.48433 R34 5.55422 -0.00008 0.00009 -0.00161 -0.00150 5.55272 R35 5.41136 -0.00004 -0.00009 -0.00065 -0.00073 5.41063 R36 5.56474 0.00006 -0.00069 0.00005 -0.00066 5.56408 R37 5.42380 -0.00001 -0.00051 -0.00109 -0.00160 5.42220 R38 5.52614 -0.00004 -0.00058 -0.00052 -0.00112 5.52502 R39 5.46795 0.00006 0.00031 -0.00020 0.00013 5.46808 R40 5.61622 -0.00011 0.00052 0.00008 0.00057 5.61679 R41 5.43197 0.00023 -0.00069 0.00125 0.00058 5.43255 R42 5.46212 0.00005 0.00062 0.00108 0.00169 5.46382 R43 5.48185 -0.00007 0.00152 0.00094 0.00247 5.48432 R44 5.42649 0.00000 -0.00291 -0.00243 -0.00537 5.42112 R45 5.37072 0.00005 0.00025 -0.00003 0.00019 5.37091 A1 2.00349 -0.00004 0.00084 -0.00219 -0.00134 2.00215 A2 1.88947 -0.00009 -0.00079 -0.00001 -0.00076 1.88871 A3 2.02253 0.00019 0.00136 0.00086 0.00219 2.02472 A4 1.17157 -0.00005 0.00090 0.00107 0.00195 1.17353 A5 1.55666 0.00014 0.00126 0.00390 0.00517 1.56184 A6 1.57733 -0.00011 0.00014 0.00021 0.00035 1.57768 A7 0.83227 0.00001 0.00002 -0.00321 -0.00319 0.82909 A8 2.29108 -0.00012 -0.00173 -0.00204 -0.00376 2.28732 A9 1.83638 0.00025 0.00253 0.00440 0.00694 1.84332 A10 1.91964 -0.00014 -0.00031 -0.00193 -0.00223 1.91741 A11 1.90610 0.00108 -0.00072 0.00352 0.00280 1.90890 A12 1.15185 -0.00008 0.00070 -0.00351 -0.00283 1.14902 A13 1.13753 0.00007 0.00157 -0.00100 0.00057 1.13810 A14 1.23216 0.00000 0.00118 -0.00161 -0.00038 1.23178 A15 1.80977 0.00001 0.00170 -0.00179 -0.00010 1.80967 A16 1.87484 -0.00007 0.00084 -0.00354 -0.00269 1.87215 A17 1.86726 0.00004 0.00130 -0.00150 -0.00019 1.86707 A18 1.92128 -0.00027 -0.00022 0.00095 0.00073 1.92201 A19 1.92321 -0.00001 0.00057 -0.00023 0.00034 1.92354 A20 1.86060 0.00025 -0.00042 -0.00003 -0.00045 1.86015 A21 1.94548 0.00022 0.00007 0.00026 0.00033 1.94582 A22 1.89250 -0.00022 0.00028 -0.00100 -0.00072 1.89178 A23 1.91861 0.00004 -0.00031 0.00002 -0.00029 1.91833 A24 2.28502 0.00001 -0.00039 0.00035 -0.00003 2.28499 A25 2.25145 0.00000 0.00017 0.00106 0.00123 2.25268 A26 1.74671 -0.00002 0.00023 -0.00142 -0.00120 1.74551 A27 1.97985 0.00066 -0.00005 0.00126 0.00121 1.98106 A28 2.23164 -0.00047 0.00018 -0.00141 -0.00122 2.23042 A29 2.07169 -0.00019 -0.00013 0.00015 0.00001 2.07170 A30 2.21606 0.00002 -0.00008 0.00038 0.00031 2.21637 A31 2.30083 -0.00006 -0.00083 -0.00072 -0.00157 2.29926 A32 1.76627 0.00005 0.00094 0.00033 0.00126 1.76753 A33 1.89081 -0.00024 0.00057 -0.00018 0.00039 1.89121 A34 2.14053 0.00014 0.00082 0.00217 0.00295 2.14349 A35 2.24339 -0.00002 0.00032 0.00027 0.00053 2.24392 A36 1.86805 -0.00012 -0.00055 -0.00299 -0.00348 1.86457 A37 1.81592 -0.00024 -0.00235 -0.00597 -0.00830 1.80762 A38 1.72032 -0.00002 0.00013 -0.00141 -0.00131 1.71901 A39 1.75892 0.00008 0.00064 0.00032 0.00095 1.75987 A40 1.70752 0.00009 0.00058 0.00087 0.00143 1.70895 A41 1.80980 0.00007 0.00041 -0.00121 -0.00076 1.80904 A42 1.74940 -0.00003 -0.00061 -0.00126 -0.00186 1.74753 A43 2.02014 0.00020 -0.00014 0.00147 0.00160 2.02173 A44 2.18382 -0.00006 -0.00130 -0.00314 -0.00417 2.17966 A45 1.87120 -0.00012 0.00053 -0.00563 -0.00488 1.86632 A46 1.64896 0.00012 0.00123 0.00233 0.00357 1.65253 A47 1.83962 -0.00003 -0.00020 -0.00062 -0.00083 1.83879 A48 1.28513 0.00003 0.00008 0.00097 0.00105 1.28617 A49 1.64155 0.00004 0.00020 0.00076 0.00097 1.64253 A50 1.82329 0.00002 0.00030 0.00039 0.00068 1.82397 A51 1.32081 0.00007 0.00080 0.00148 0.00231 1.32311 A52 2.22535 -0.00001 0.00013 0.00011 0.00024 2.22559 A53 2.30602 0.00004 0.00038 0.00100 0.00145 2.30747 A54 1.74649 -0.00003 -0.00049 -0.00093 -0.00146 1.74503 A55 2.29194 -0.00014 -0.00112 -0.00179 -0.00292 2.28903 A56 2.16610 0.00013 0.00151 0.00213 0.00366 2.16976 A57 1.78399 -0.00001 -0.00043 -0.00040 -0.00084 1.78314 A58 1.64129 -0.00017 -0.00016 -0.00155 -0.00171 1.63958 A59 1.84492 -0.00008 -0.00032 -0.00121 -0.00155 1.84337 A60 1.30642 0.00003 0.00093 0.00086 0.00183 1.30825 A61 1.66887 0.00002 0.00026 0.00085 0.00111 1.66998 A62 1.82918 0.00004 0.00017 0.00017 0.00035 1.82953 A63 1.28112 -0.00006 0.00016 0.00064 0.00079 1.28191 A64 1.49698 0.00001 -0.00014 -0.00059 -0.00069 1.49629 A65 1.80759 -0.00010 -0.00022 -0.00122 -0.00144 1.80615 A66 1.21108 0.00001 -0.00032 -0.00018 -0.00053 1.21055 A67 1.59504 -0.00006 0.00049 -0.00147 -0.00096 1.59408 A68 1.76725 -0.00008 -0.00042 -0.00197 -0.00238 1.76487 A69 1.24189 -0.00001 -0.00132 -0.00098 -0.00232 1.23957 A70 2.26316 -0.00007 0.00032 0.00008 0.00040 2.26356 A71 2.18443 0.00002 0.00062 0.00014 0.00077 2.18519 A72 1.79540 0.00005 -0.00084 -0.00059 -0.00142 1.79398 A73 2.28319 0.00017 0.00094 0.00216 0.00307 2.28626 A74 2.22222 0.00000 -0.00037 -0.00044 -0.00075 2.22148 A75 1.76358 -0.00016 -0.00083 -0.00138 -0.00226 1.76132 A76 1.72081 0.00011 -0.00059 -0.00062 -0.00122 1.71959 A77 2.17148 -0.00015 0.00089 -0.00342 -0.00250 2.16898 A78 1.83403 -0.00004 0.00172 0.00086 0.00265 1.83669 A79 1.84081 0.00003 0.00030 -0.00155 -0.00127 1.83954 A80 2.11852 -0.00010 -0.00066 -0.00150 -0.00220 2.11633 A81 1.88898 0.00003 0.00065 0.00003 0.00072 1.88971 A82 2.34454 0.00002 0.00101 0.00043 0.00143 2.34597 A83 2.39386 0.00003 0.00010 -0.00064 -0.00053 2.39332 A84 1.57715 -0.00006 -0.00069 -0.00068 -0.00138 1.57577 A85 1.54083 0.00009 0.00058 0.00062 0.00122 1.54205 A86 2.41717 0.00010 0.00110 0.00154 0.00265 2.41982 A87 1.58573 0.00008 -0.00029 0.00058 0.00030 1.58603 D1 1.53485 -0.00034 0.00334 -0.00099 0.00243 1.53729 D2 -3.04112 -0.00023 0.00492 0.00269 0.00757 -3.03355 D3 -0.27019 -0.00029 0.00199 -0.00043 0.00153 -0.26867 D4 1.50977 -0.00053 0.00154 -0.00251 -0.00098 1.50880 D5 2.02510 -0.00015 -0.00158 -0.00089 -0.00250 2.02260 D6 -2.17349 -0.00012 -0.00105 0.00021 -0.00087 -2.17436 D7 -0.07426 -0.00011 -0.00133 0.00014 -0.00122 -0.07548 D8 0.10885 -0.00011 -0.00154 -0.00244 -0.00396 0.10489 D9 2.19344 -0.00008 -0.00101 -0.00133 -0.00233 2.19112 D10 -1.99051 -0.00008 -0.00129 -0.00140 -0.00268 -1.99319 D11 -2.18221 0.00001 0.00020 -0.00038 -0.00020 -2.18241 D12 -0.09762 0.00003 0.00073 0.00072 0.00144 -0.09618 D13 2.00161 0.00004 0.00045 0.00065 0.00109 2.00270 D14 2.05635 0.00010 0.00078 0.00111 0.00188 2.05823 D15 -2.14224 0.00013 0.00131 0.00221 0.00352 -2.13873 D16 -0.04301 0.00013 0.00103 0.00214 0.00317 -0.03985 D17 -1.18468 0.00005 -0.00056 0.00119 0.00066 -1.18401 D18 -2.99026 0.00003 -0.00079 0.00255 0.00181 -2.98845 D19 0.83831 0.00005 0.00073 0.00026 0.00099 0.83930 D20 -0.96728 0.00002 0.00051 0.00162 0.00214 -0.96514 D21 2.40540 0.00004 0.00209 0.00400 0.00602 2.41142 D22 0.59981 0.00001 0.00187 0.00536 0.00717 0.60698 D23 0.04511 0.00005 0.00094 0.00344 0.00436 0.04947 D24 -1.76048 0.00003 0.00072 0.00480 0.00551 -1.75497 D25 3.02492 0.00001 0.00093 -0.00239 -0.00143 3.02349 D26 1.23426 0.00001 0.00130 -0.00108 0.00027 1.23453 D27 0.96568 0.00006 -0.00045 -0.00023 -0.00067 0.96501 D28 -0.82498 0.00006 -0.00007 0.00108 0.00103 -0.82395 D29 -0.59205 -0.00003 -0.00228 -0.00561 -0.00785 -0.59990 D30 -2.38271 -0.00004 -0.00190 -0.00430 -0.00615 -2.38886 D31 1.74131 0.00007 -0.00024 -0.00303 -0.00327 1.73804 D32 -0.04935 0.00007 0.00014 -0.00172 -0.00157 -0.05092 D33 -1.21566 -0.00023 -0.00230 0.00438 0.00213 -1.21353 D34 1.18951 -0.00025 -0.00209 -0.00884 -0.01088 1.17863 D35 1.95672 0.00002 0.00007 0.00636 0.00644 1.96316 D36 -1.92129 -0.00001 0.00028 -0.00686 -0.00657 -1.92786 D37 -3.02641 -0.00003 -0.00064 0.00582 0.00515 -3.02125 D38 -0.62123 -0.00005 -0.00043 -0.00740 -0.00786 -0.62909 D39 0.71346 0.00002 -0.00050 0.00618 0.00570 0.71916 D40 3.11864 0.00000 -0.00029 -0.00704 -0.00732 3.11132 D41 -2.58364 -0.00039 0.00265 0.00183 0.00448 -2.57916 D42 -0.43093 -0.00031 0.00298 0.00265 0.00563 -0.42529 D43 1.65040 -0.00013 0.00267 0.00254 0.00521 1.65561 D44 1.52561 0.00005 -0.00110 0.00273 0.00162 1.52723 D45 -1.61499 0.00003 0.00192 -0.00063 0.00126 -1.61373 D46 0.57541 0.00002 -0.00228 0.00486 0.00258 0.57799 D47 -2.56519 0.00000 0.00074 0.00150 0.00222 -2.56297 D48 2.54855 0.00005 0.00024 0.00097 0.00125 2.54981 D49 -0.59205 0.00002 0.00326 -0.00239 0.00089 -0.59115 D50 1.62071 0.00006 -0.00112 0.00131 0.00021 1.62092 D51 -1.53040 0.00004 0.00169 -0.00100 0.00070 -1.52970 D52 2.58009 -0.00001 -0.00052 -0.00244 -0.00294 2.57716 D53 -0.57102 -0.00003 0.00229 -0.00474 -0.00245 -0.57347 D54 0.60147 0.00004 -0.00269 0.00290 0.00019 0.60166 D55 -2.54964 0.00003 0.00012 0.00060 0.00068 -2.54896 D56 1.78090 -0.00005 -0.00151 -0.00011 -0.00162 1.77928 D57 -1.66211 -0.00009 0.00106 -0.00317 -0.00212 -1.66423 D58 0.80756 0.00000 -0.00256 0.00293 0.00037 0.80792 D59 -2.63545 -0.00004 0.00001 -0.00013 -0.00013 -2.63558 D60 2.74153 0.00001 0.00032 -0.00137 -0.00103 2.74050 D61 -0.70148 -0.00003 0.00289 -0.00443 -0.00153 -0.70301 D62 1.54364 -0.00020 -0.00103 -0.00724 -0.00827 1.53537 D63 -1.59310 -0.00009 -0.00148 -0.00767 -0.00915 -1.60225 D64 -0.59601 -0.00014 -0.00164 -0.00780 -0.00945 -0.60545 D65 2.55044 -0.00003 -0.00209 -0.00823 -0.01032 2.54011 D66 -2.71030 -0.00018 -0.00149 -0.00733 -0.00882 -2.71912 D67 0.43614 -0.00007 -0.00194 -0.00776 -0.00970 0.42644 D68 -1.70585 -0.00003 0.00213 -0.00310 -0.00097 -1.70682 D69 -0.41012 0.00004 0.00254 -0.00149 0.00105 -0.40907 D70 1.43496 -0.00001 -0.00025 -0.00045 -0.00069 1.43428 D71 2.73069 0.00006 0.00016 0.00117 0.00133 2.73202 D72 1.61015 0.00009 -0.00130 0.00356 0.00224 1.61239 D73 0.27950 0.00001 -0.00218 0.00183 -0.00039 0.27912 D74 -1.53069 0.00007 0.00101 0.00098 0.00197 -1.52872 D75 -2.86133 -0.00001 0.00013 -0.00075 -0.00066 -2.86199 D76 -3.12502 -0.00001 0.00197 -0.00368 -0.00171 -3.12673 D77 0.01221 -0.00011 0.00238 -0.00330 -0.00093 0.01128 D78 -1.69094 -0.00001 0.00090 -0.00191 -0.00100 -1.69194 D79 -0.37516 -0.00002 0.00183 -0.00143 0.00044 -0.37472 D80 1.45788 0.00000 -0.00121 -0.00015 -0.00136 1.45652 D81 2.77366 -0.00001 -0.00028 0.00033 0.00008 2.77374 D82 1.69281 -0.00005 -0.00211 0.00260 0.00050 1.69332 D83 0.39631 0.00001 -0.00235 0.00172 -0.00060 0.39571 D84 -1.45653 -0.00006 0.00017 0.00073 0.00090 -1.45563 D85 -2.75303 -0.00001 -0.00006 -0.00015 -0.00020 -2.75323 D86 -1.84579 0.00000 0.00170 -0.00211 -0.00040 -1.84619 D87 -0.66581 0.00003 0.00135 -0.00225 -0.00090 -0.66671 D88 1.54112 0.00002 -0.00048 0.00007 -0.00037 1.54075 D89 2.72110 0.00005 -0.00083 -0.00007 -0.00087 2.72023 D90 1.75190 0.00000 -0.00334 0.00245 -0.00090 1.75099 D91 0.51170 0.00001 -0.00211 0.00366 0.00156 0.51326 D92 -1.65421 0.00000 -0.00090 0.00040 -0.00054 -1.65475 D93 -2.89441 0.00001 0.00032 0.00161 0.00192 -2.89248 D94 -1.82222 0.00000 -0.00079 -0.00031 -0.00104 -1.82326 D95 1.18581 -0.00001 -0.00026 0.00192 0.00173 1.18754 D96 -0.04605 -0.00006 -0.00101 -0.00319 -0.00419 -0.05024 D97 2.96199 -0.00007 -0.00048 -0.00096 -0.00142 2.96057 D98 1.79793 -0.00016 -0.00122 -0.00368 -0.00493 1.79299 D99 -0.98288 -0.00010 -0.00104 -0.00343 -0.00448 -0.98737 D100 -0.05510 0.00008 0.00102 0.00280 0.00382 -0.05129 D101 -2.83591 0.00013 0.00121 0.00306 0.00426 -2.83165 D102 -1.80075 -0.00001 0.00078 0.00286 0.00364 -1.79712 D103 0.98696 0.00000 0.00111 0.00116 0.00227 0.98923 D104 0.04101 0.00008 0.00126 0.00156 0.00281 0.04382 D105 2.82873 0.00008 0.00159 -0.00014 0.00144 2.83017 D106 1.74131 0.00011 -0.00142 0.00130 -0.00017 1.74114 D107 -1.18486 0.00003 0.00070 -0.00102 -0.00038 -1.18523 D108 -0.01713 0.00001 -0.00199 0.00102 -0.00098 -0.01810 D109 -2.94329 -0.00007 0.00013 -0.00130 -0.00119 -2.94448 D110 -2.53317 -0.00006 -0.00180 -0.00567 -0.00750 -2.54068 D111 -0.52610 -0.00009 0.00055 -0.00672 -0.00627 -0.53237 D112 1.22114 -0.00003 -0.00147 0.00491 0.00359 1.22472 D113 -3.05498 -0.00007 0.00088 0.00386 0.00482 -3.05015 D114 2.48050 -0.00003 -0.00016 0.00499 0.00483 2.48533 D115 0.32847 -0.00002 -0.00090 0.00747 0.00659 0.33506 D116 -1.34694 0.00006 0.00001 -0.00494 -0.00501 -1.35195 D117 2.78422 0.00007 -0.00073 -0.00246 -0.00325 2.78097 D118 -0.60257 -0.00005 -0.00050 -0.00204 -0.00254 -0.60511 D119 2.23533 -0.00007 -0.00029 -0.00177 -0.00208 2.23325 D120 -2.43086 0.00001 0.00006 -0.00074 -0.00068 -2.43154 D121 0.40703 -0.00001 0.00026 -0.00047 -0.00021 0.40682 D122 0.15408 -0.00008 -0.00184 -0.00390 -0.00575 0.14832 D123 1.72837 0.00007 -0.00043 -0.00094 -0.00138 1.72699 D124 0.77838 0.00005 0.00051 0.00309 0.00357 0.78195 D125 -2.26274 0.00005 0.00004 0.00131 0.00134 -2.26140 D126 2.59194 0.00006 0.00077 0.00332 0.00406 2.59599 D127 -0.44918 0.00006 0.00030 0.00154 0.00182 -0.44736 D128 -0.13594 0.00003 0.00028 0.00081 0.00110 -0.13484 D129 -1.71622 -0.00002 -0.00006 -0.00028 -0.00035 -1.71657 D130 -1.42170 -0.00010 -0.00133 -0.00352 -0.00488 -1.42658 D131 1.61240 -0.00010 -0.00090 -0.00171 -0.00261 1.60978 D132 1.22140 0.00002 -0.00105 -0.00001 -0.00103 1.22037 D133 -1.64549 0.00009 -0.00064 0.00061 -0.00002 -1.64551 D134 -0.68404 -0.00003 0.00221 -0.00181 0.00041 -0.68363 D135 2.28348 0.00003 0.00050 0.00004 0.00055 2.28403 D136 -2.51996 0.00000 0.00251 -0.00097 0.00157 -2.51839 D137 0.44756 0.00007 0.00080 0.00089 0.00171 0.44927 D138 0.17645 0.00005 -0.00018 0.00073 0.00053 0.17699 D139 1.74693 -0.00010 0.00000 -0.00037 -0.00037 1.74655 D140 0.64356 -0.00011 -0.00092 -0.00257 -0.00349 0.64007 D141 -2.20317 -0.00012 -0.00139 -0.00124 -0.00263 -2.20579 D142 2.45527 -0.00008 -0.00081 -0.00261 -0.00342 2.45185 D143 -0.39146 -0.00009 -0.00128 -0.00128 -0.00256 -0.39401 D144 -0.14588 0.00005 0.00167 0.00362 0.00529 -0.14059 D145 -1.74358 0.00006 0.00140 0.00259 0.00399 -1.73959 D146 0.00481 -0.00002 -0.00010 0.00203 0.00194 0.00674 D147 2.29648 -0.00011 -0.00027 -0.00087 -0.00118 2.29530 D148 -1.84887 0.00009 0.00001 0.00308 0.00311 -1.84576 D149 0.44280 0.00000 -0.00015 0.00018 -0.00001 0.44280 D150 0.31984 -0.00009 -0.00017 -0.00127 -0.00144 0.31841 D151 1.71798 -0.00004 -0.00033 -0.00147 -0.00176 1.71622 D152 0.06586 0.00001 0.00132 -0.00228 -0.00096 0.06490 D153 -2.19004 0.00014 -0.00018 0.00147 0.00131 -2.18873 D154 1.83601 -0.00006 0.00077 -0.00382 -0.00304 1.83297 D155 -0.41989 0.00007 -0.00073 -0.00007 -0.00077 -0.42066 D156 -0.22864 -0.00005 0.00037 -0.00150 -0.00115 -0.22979 D157 -1.75761 -0.00002 -0.00001 -0.00040 -0.00045 -1.75807 D158 -1.23396 0.00012 0.00143 0.00291 0.00435 -1.22961 D159 1.63048 0.00010 0.00181 0.00166 0.00348 1.63396 D160 1.33836 -0.00007 -0.00080 0.00161 0.00085 1.33921 D161 -1.63765 -0.00016 0.00068 -0.00052 0.00018 -1.63747 D162 -0.29921 0.00003 -0.00054 0.00264 0.00213 -0.29708 D163 1.65304 0.00006 0.00072 0.00060 0.00132 1.65436 D164 0.43178 -0.00002 0.00033 -0.00451 -0.00422 0.42756 D165 -1.69748 -0.00001 -0.00022 -0.00121 -0.00142 -1.69890 Item Value Threshold Converged? Maximum Force 0.001083 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.028753 0.001800 NO RMS Displacement 0.006544 0.001200 NO Predicted change in Energy=-2.073243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.811004 1.372504 0.386089 2 16 0 0.980755 -0.362703 -1.605183 3 52 0 0.289105 -0.504034 6.451028 4 6 0 -0.803347 0.089953 -2.139705 5 48 0 3.124771 -0.382915 5.928298 6 6 0 -1.548907 -1.148444 -2.555469 7 48 0 -0.650439 2.122297 5.727153 8 8 0 -2.208186 -1.812519 -1.466716 9 48 0 -0.869973 -2.387205 4.528599 10 8 0 -1.642095 -1.628554 -3.682943 11 52 0 4.620574 0.832996 0.952303 12 52 0 0.225186 3.790210 0.714652 13 1 0 -1.317308 0.613690 -1.332292 14 52 0 0.244109 -1.081459 1.500693 15 1 0 -0.711583 0.744804 -3.008559 16 52 0 5.000360 1.808766 6.148508 17 1 0 -2.658473 -2.616014 -1.819801 18 52 0 4.900914 -2.474859 5.018352 19 48 0 4.577407 -1.797742 2.156482 20 48 0 4.909757 2.491219 3.285876 21 52 0 -3.232026 2.801353 4.617429 22 52 0 0.597464 4.726339 5.890295 23 52 0 0.316584 -5.018428 3.961054 24 52 0 -3.579277 -2.416111 3.402226 25 48 0 1.510683 4.787853 3.091788 26 48 0 -2.259095 2.829045 1.844943 27 48 0 -2.622260 -1.153110 0.887594 28 48 0 1.194654 -3.834528 1.436081 29 48 0 3.415464 4.188278 5.938028 30 48 0 3.162940 -4.500359 4.012720 31 52 0 4.337599 5.335649 3.353011 32 52 0 3.949716 -4.435479 1.080565 33 48 0 -4.231531 0.383203 3.454950 34 52 0 -4.259547 1.177304 0.543955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.768649 0.000000 3 Te 6.528481 8.087082 0.000000 4 C 3.854790 1.916673 8.680263 0.000000 5 Cd 5.960164 7.832659 2.885987 8.985900 0.000000 6 C 5.128054 2.814182 9.214692 1.504110 9.716152 7 Cd 5.928563 7.911964 2.881728 8.126577 4.535280 8 O 5.452628 3.505779 8.404717 2.458839 9.228783 9 Cd 6.203502 6.719158 2.930107 7.113862 4.683409 10 O 6.122684 3.577542 10.377449 2.457305 10.800490 11 Te 2.916394 4.606377 7.126377 6.287412 5.336327 12 Te 2.909996 4.816555 7.165936 4.785095 7.280431 13 H 3.648968 2.511753 8.025581 1.091041 8.569799 14 Te 3.117600 3.271960 4.984101 3.965081 5.328214 15 H 4.275639 2.461716 9.593996 1.091860 9.790648 16 Te 6.600590 8.999568 5.257041 10.263129 2.893059 17 H 6.383608 4.285727 9.030797 3.296376 9.922988 18 Te 6.768132 7.981232 5.215888 9.505506 2.891179 19 Cd 4.564837 5.398645 6.205347 7.139547 4.282345 20 Cd 4.388913 6.892342 6.351390 8.236660 4.292926 21 Te 6.736319 8.153506 5.165853 7.675221 7.229579 22 Te 6.558748 9.067935 5.269375 9.377593 5.700281 23 Te 7.473799 7.286967 5.155626 8.035488 5.765757 24 Te 7.246090 7.077042 5.283523 6.685742 7.447093 25 Cd 4.367563 6.990750 6.385986 7.402264 6.114565 26 Cd 4.562398 5.708525 6.230470 5.049678 7.481744 27 Cd 5.126799 4.452011 6.312618 3.744088 7.683116 28 Cd 5.347481 4.620456 6.087849 5.672725 5.984898 29 Cd 6.428601 9.139982 5.661721 9.992218 4.580437 30 Cd 7.033541 7.310470 5.493167 8.640298 4.541392 31 Te 5.558132 8.265791 7.751768 9.171509 6.387881 32 Te 6.228086 5.710996 7.595934 7.310355 6.372152 33 Cd 6.849004 7.302688 5.495437 6.567998 7.798690 34 Te 6.075740 5.869513 7.642687 4.508845 9.271117 6 7 8 9 10 6 C 0.000000 7 Cd 8.950241 0.000000 8 O 1.435628 8.346323 0.000000 9 Cd 7.223538 4.671224 6.169674 0.000000 10 O 1.228978 10.178515 2.294769 8.282580 0.000000 11 Te 7.368383 7.228075 7.712482 7.301075 8.171032 12 Te 6.183154 5.354794 6.486157 7.342072 7.224166 13 H 2.157525 7.249578 2.588092 6.599661 3.264767 14 Te 4.435295 5.378404 3.918382 3.480570 5.543208 15 H 2.119148 8.843862 3.340210 8.163536 2.636944 16 Te 11.287037 5.675154 11.093624 7.395342 12.352927 17 H 1.981441 9.134567 0.986424 6.599490 2.340811 18 Te 10.036052 7.242497 9.645419 5.792295 10.919695 19 Cd 7.756016 7.446259 7.692338 5.970624 8.532861 20 Cd 9.438368 6.083726 9.579896 7.664768 10.414592 21 Te 8.359680 2.890881 7.704082 5.701607 9.541914 22 Te 10.509563 2.892215 10.234937 7.389864 11.706715 23 Te 7.805248 7.419178 6.790655 2.941659 8.588268 24 Te 6.420554 5.880521 5.094194 2.934260 7.387323 25 Cd 8.745983 4.326752 8.841654 7.695025 9.849226 26 Cd 5.973978 4.261316 5.702087 6.028344 7.128001 27 Cd 3.606493 6.167471 2.479728 4.224975 4.698572 28 Cd 5.538469 7.569771 4.908572 3.990125 6.254428 29 Cd 11.192188 4.565558 11.066402 7.974236 12.327916 30 Cd 8.750883 7.832032 8.130050 4.582133 9.516242 31 Te 10.564305 6.390830 10.824665 9.388466 11.565531 32 Te 7.366152 9.260488 7.161587 6.270069 7.863726 33 Cd 6.757777 4.583838 5.756554 4.486419 7.855053 34 Te 4.728965 6.386252 4.146073 6.330271 5.708814 11 12 13 14 15 11 Te 0.000000 12 Te 5.302927 0.000000 13 H 6.365997 4.081611 0.000000 14 Te 4.808254 4.934711 3.652034 0.000000 15 H 6.642899 4.900442 1.787166 4.958017 0.000000 16 Te 5.300652 7.500347 9.864254 7.251035 10.844823 17 H 8.518496 7.468511 3.530917 4.669639 4.061850 18 Te 5.249119 8.923865 9.409362 6.000110 10.310076 19 Cd 2.893560 7.228133 7.261832 4.440787 7.817647 20 Cd 2.877306 5.499435 7.976775 6.141594 8.617966 21 Te 8.886557 5.306771 6.622024 6.072379 8.290821 22 Te 7.465072 5.272780 8.529126 7.288620 9.836454 23 Te 7.862320 9.388268 7.899991 4.643098 9.102059 24 Te 9.154036 7.759859 6.059032 4.473858 7.701508 25 Cd 5.467148 2.880724 6.707731 6.211651 7.648460 26 Cd 7.218786 2.893622 3.986175 4.655811 5.504120 27 Cd 7.510490 5.707388 3.122880 2.932081 4.736325 28 Cd 5.810056 7.719907 5.810377 2.913263 6.660244 29 Cd 6.129246 6.133514 9.382663 7.584033 10.437024 30 Cd 6.319456 9.393679 8.648426 5.149635 9.582382 31 Te 5.110514 5.124574 8.730804 7.833710 9.329505 32 Te 5.312563 9.037034 7.684890 5.015724 8.079850 33 Cd 9.210066 6.243337 5.609234 5.098599 7.368700 34 Te 8.896171 5.193192 3.534790 5.128380 5.039391 16 17 18 19 20 16 Te 0.000000 17 H 11.905056 0.000000 18 Te 4.431319 10.194342 0.000000 19 Cd 5.396486 8.296889 2.958622 0.000000 20 Cd 2.944251 10.460874 5.259608 4.447603 0.000000 21 Te 8.432177 8.432957 9.702776 9.391228 8.255777 22 Te 5.288137 11.133591 8.434288 8.505583 5.511319 23 Te 8.563486 6.931150 5.348243 5.637722 8.828811 24 Te 9.949966 5.306356 8.633015 8.274403 9.806076 25 Cd 5.513287 9.814419 8.243318 7.324592 4.106812 26 Cd 8.500666 6.575601 9.458734 8.260870 7.320032 27 Cd 9.723902 3.077562 8.683797 7.338994 8.704262 28 Cd 8.278716 5.189618 5.330828 4.013788 7.565633 29 Cd 2.866753 11.973931 6.888379 7.175140 3.485231 30 Cd 6.909614 8.453279 2.852104 3.570781 7.243054 31 Te 4.548951 11.786940 8.005918 7.237020 2.902181 32 Te 8.110395 7.442496 4.500553 2.917062 7.332409 33 Cd 9.721897 6.268398 9.696097 9.167329 9.382722 34 Te 10.842308 4.747636 10.829247 9.462711 9.660262 21 22 23 24 25 21 Te 0.000000 22 Te 4.471101 0.000000 23 Te 8.612342 9.937874 0.000000 24 Te 5.368355 8.640037 4.718270 0.000000 25 Cd 5.363492 2.944384 9.916886 8.826164 0.000000 26 Cd 2.938373 5.303256 8.526129 5.628470 4.427502 27 Cd 5.470033 8.364303 5.746620 2.972276 7.565364 28 Cd 8.587862 9.668769 2.923715 5.354255 8.785596 29 Cd 6.917851 2.869306 9.913371 9.948601 3.476890 30 Cd 9.725033 9.759043 2.893581 7.083381 9.478869 31 Te 8.082117 4.560448 11.124081 11.080123 2.891327 32 Te 10.791597 10.877040 4.672975 8.133492 9.750064 33 Cd 2.863183 6.936348 7.079485 2.874783 7.246092 34 Te 4.504057 8.047954 8.426425 4.641672 7.267948 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.111686 0.000000 28 Cd 7.516565 4.696773 0.000000 29 Cd 7.127516 9.512698 9.463876 0.000000 30 Cd 9.371120 7.378281 3.310068 8.902977 0.000000 31 Te 7.216211 9.829645 9.881542 2.974745 9.927845 32 Te 9.586810 7.348609 2.842165 9.912092 3.036571 33 Cd 3.530547 3.397253 7.163000 8.894988 8.879104 34 Te 2.902176 2.868733 7.460742 9.852299 9.968025 31 32 33 34 31 Te 0.000000 32 Te 10.039393 0.000000 33 Cd 9.897833 9.787247 0.000000 34 Te 9.954574 9.959081 3.017495 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.431500 -0.275887 3.026990 2 16 0 -1.925022 0.288834 4.366138 3 52 0 0.065639 0.226230 -3.471862 4 6 0 -2.971547 -1.310158 4.513248 5 48 0 1.865111 2.116716 -2.240245 6 6 0 -4.437272 -0.974420 4.477526 7 48 0 0.993287 -2.325954 -2.507401 8 8 0 -4.981039 -0.924337 3.149807 9 48 0 -2.587724 0.666965 -2.309559 10 8 0 -5.180820 -0.745215 5.428834 11 52 0 2.109962 2.108245 3.090455 12 52 0 1.121244 -3.093059 2.790617 13 1 0 -2.702639 -2.010829 3.721339 14 52 0 -1.919836 0.404402 1.096224 15 1 0 -2.741312 -1.744592 5.488141 16 52 0 4.665388 1.893489 -1.548573 17 1 0 -5.936156 -0.686301 3.214022 18 52 0 1.338814 4.813673 -1.341163 19 48 0 0.678689 3.990695 1.422962 20 48 0 4.163260 1.230752 1.275831 21 52 0 -0.610975 -4.670282 -1.971063 22 52 0 3.638320 -3.285838 -1.838570 23 52 0 -3.762767 3.344599 -1.988772 24 52 0 -4.761893 -1.266273 -1.928171 25 48 0 3.402003 -2.798877 1.055634 26 48 0 -0.822353 -4.116245 0.906852 27 48 0 -4.065065 -1.588507 0.943243 28 48 0 -3.175233 3.022399 0.857120 29 48 0 5.159528 -0.917672 -1.281231 30 48 0 -1.505646 4.984434 -1.221209 31 52 0 5.732584 -1.185364 1.625495 32 52 0 -1.865855 5.374564 1.768575 33 48 0 -3.280877 -3.707414 -1.593804 34 52 0 -3.681061 -4.407139 1.314032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0117085 0.0113486 0.0083561 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3334.4456343988 Hartrees. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12283 LenP2D= 30674. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.141684995 A.U. after 12 cycles Convg = 0.5120D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12283 LenP2D= 30674. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000069734 -0.000595524 -0.000001544 2 16 -0.000051177 0.000240738 0.000274682 3 52 -0.000064638 0.000100806 -0.000020523 4 6 0.000276081 0.000141711 0.000011386 5 48 -0.000021855 -0.000079540 -0.000059530 6 6 -0.000356632 -0.000213417 0.000122021 7 48 -0.000015821 -0.000081711 -0.000032374 8 8 0.000064980 -0.000071796 0.000175426 9 48 0.000236613 -0.000070624 0.000030280 10 8 0.000051500 0.000031656 -0.000097421 11 52 0.000140593 0.000002309 -0.000007750 12 52 -0.000211744 -0.000040221 0.000127043 13 1 -0.000044694 -0.000046708 0.000179479 14 52 -0.000022694 0.000543053 -0.000249409 15 1 -0.000046651 -0.000045046 -0.000124314 16 52 0.000003455 -0.000009098 0.000067175 17 1 0.000022257 -0.000004012 -0.000194111 18 52 -0.000022755 0.000031557 0.000114117 19 48 -0.000042892 -0.000002982 -0.000129360 20 48 -0.000011505 0.000175779 -0.000076802 21 52 -0.000141859 0.000062052 0.000042392 22 52 -0.000055529 0.000029399 0.000086035 23 52 -0.000143867 0.000064674 -0.000092737 24 52 -0.000091177 -0.000147807 -0.000146475 25 48 0.000095645 0.000079665 -0.000055534 26 48 0.000156756 -0.000056882 -0.000092125 27 48 0.000198452 -0.000362022 -0.000035425 28 48 -0.000077365 -0.000071834 -0.000005691 29 48 0.000064255 -0.000021990 -0.000002619 30 48 0.000087390 0.000021006 0.000073059 31 52 -0.000018780 -0.000049261 0.000018679 32 52 0.000011382 0.000051599 -0.000045999 33 48 -0.000026584 0.000213075 0.000035641 34 52 -0.000010872 0.000181398 0.000112326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595524 RMS 0.000140582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000448867 RMS 0.000089455 Search for a local minimum. Step number 75 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 69 71 72 73 74 75 DE= -1.93D-05 DEPred=-2.07D-05 R= 9.33D-01 SS= 1.41D+00 RLast= 5.18D-02 DXNew= 6.8288D-01 1.5542D-01 Trust test= 9.33D-01 RLast= 5.18D-02 DXMaxT set to 4.06D-01 ITU= 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 -1 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 0 0 1 0 0 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00171 0.00305 0.00364 0.00618 0.00921 Eigenvalues --- 0.00929 0.01094 0.01210 0.01273 0.01430 Eigenvalues --- 0.01452 0.01685 0.01780 0.01843 0.01926 Eigenvalues --- 0.02046 0.02274 0.02663 0.02721 0.02968 Eigenvalues --- 0.03608 0.03996 0.04325 0.04396 0.04652 Eigenvalues --- 0.04723 0.05161 0.05173 0.05682 0.05911 Eigenvalues --- 0.06027 0.06159 0.06234 0.06304 0.06377 Eigenvalues --- 0.06507 0.06609 0.06711 0.06785 0.06932 Eigenvalues --- 0.07049 0.07120 0.07170 0.07266 0.07289 Eigenvalues --- 0.07415 0.07575 0.07604 0.07639 0.07711 Eigenvalues --- 0.07731 0.07800 0.07964 0.08066 0.08114 Eigenvalues --- 0.08143 0.08332 0.08394 0.08580 0.08698 Eigenvalues --- 0.08906 0.08989 0.09103 0.09367 0.09575 Eigenvalues --- 0.09791 0.10669 0.10793 0.11116 0.11592 Eigenvalues --- 0.11907 0.12694 0.12989 0.13394 0.13610 Eigenvalues --- 0.14204 0.14292 0.14757 0.15166 0.15765 Eigenvalues --- 0.16569 0.17177 0.19140 0.20083 0.20961 Eigenvalues --- 0.25111 0.25525 0.27589 0.30183 0.32774 Eigenvalues --- 0.37352 0.38245 0.43535 0.55299 0.84838 Eigenvalues --- 2.05470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-6.70220276D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71993 -0.61304 -0.35193 0.17836 0.06669 Iteration 1 RMS(Cart)= 0.00565858 RMS(Int)= 0.00001712 Iteration 2 RMS(Cart)= 0.00001322 RMS(Int)= 0.00001505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001505 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.23199 -0.00024 0.00300 -0.00121 0.00180 5.23378 R2 12.33704 -0.00013 -0.00484 -0.01064 -0.01546 12.32158 R3 5.51119 0.00003 -0.00131 0.00063 -0.00067 5.51052 R4 5.49910 0.00011 0.00177 0.00124 0.00301 5.50210 R5 5.89141 -0.00045 -0.00509 -0.00396 -0.00907 5.88234 R6 3.62199 -0.00003 0.00098 -0.00077 0.00021 3.62219 R7 5.45372 0.00002 0.00072 -0.00064 0.00006 5.45378 R8 5.44568 -0.00002 0.00138 -0.00092 0.00045 5.44613 R9 5.53710 0.00005 -0.00153 -0.00080 -0.00234 5.53476 R10 2.84236 0.00033 0.00111 -0.00032 0.00079 2.84315 R11 2.06177 0.00013 0.00025 0.00004 0.00029 2.06206 R12 2.06332 0.00007 0.00042 -0.00020 0.00021 2.06353 R13 5.46709 0.00006 -0.00024 0.00056 0.00031 5.46740 R14 5.46354 -0.00005 -0.00039 -0.00002 -0.00041 5.46312 R15 2.71294 -0.00001 -0.00088 -0.00002 -0.00090 2.71204 R16 2.32243 0.00007 0.00062 -0.00034 0.00028 2.32271 R17 5.46297 0.00003 -0.00049 0.00045 -0.00005 5.46292 R18 5.46550 0.00006 -0.00015 0.00077 0.00061 5.46610 R19 1.86407 0.00006 0.00061 -0.00031 0.00031 1.86438 R20 5.55893 -0.00009 0.00105 0.00023 0.00129 5.56022 R21 5.54495 0.00014 0.00156 0.00145 0.00302 5.54797 R22 5.46804 -0.00001 0.00051 -0.00015 0.00037 5.46841 R23 5.43732 0.00007 0.00053 0.00085 0.00137 5.43869 R24 5.44378 0.00003 -0.00052 0.00059 0.00007 5.44385 R25 5.46815 -0.00017 -0.00115 -0.00140 -0.00254 5.46562 R26 5.54083 -0.00013 -0.00089 0.00173 0.00084 5.54167 R27 5.50527 0.00000 -0.00030 0.00174 0.00142 5.50669 R28 5.56383 0.00011 0.00100 0.00085 0.00184 5.56567 R29 5.41738 -0.00001 -0.00170 0.00012 -0.00157 5.41580 R30 5.59099 0.00010 -0.00024 0.00105 0.00081 5.59180 R31 5.38970 0.00000 -0.00071 0.00050 -0.00021 5.38949 R32 5.51245 0.00000 0.00022 0.00014 0.00037 5.51282 R33 5.48433 -0.00006 -0.00033 -0.00043 -0.00076 5.48356 R34 5.55272 0.00001 -0.00060 0.00016 -0.00044 5.55228 R35 5.41063 -0.00001 -0.00052 0.00071 0.00019 5.41082 R36 5.56408 0.00010 -0.00032 0.00108 0.00076 5.56484 R37 5.42220 0.00005 -0.00098 0.00083 -0.00014 5.42206 R38 5.52502 0.00000 -0.00129 0.00018 -0.00112 5.52390 R39 5.46808 0.00008 0.00002 0.00082 0.00085 5.46892 R40 5.61679 -0.00009 -0.00091 -0.00086 -0.00178 5.61501 R41 5.43255 0.00021 0.00177 0.00210 0.00388 5.43643 R42 5.46382 -0.00002 0.00083 0.00005 0.00088 5.46470 R43 5.48432 -0.00007 0.00037 0.00013 0.00051 5.48483 R44 5.42112 0.00014 -0.00267 0.00199 -0.00068 5.42044 R45 5.37091 0.00002 0.00014 0.00019 0.00033 5.37124 A1 2.00215 -0.00022 0.00122 -0.00205 -0.00082 2.00133 A2 1.88871 0.00005 0.00213 0.00005 0.00216 1.89087 A3 2.02472 0.00006 -0.00201 0.00072 -0.00130 2.02342 A4 1.17353 -0.00026 0.00059 -0.00007 0.00046 1.17399 A5 1.56184 0.00009 0.00339 0.00170 0.00508 1.56692 A6 1.57768 -0.00006 -0.00034 -0.00014 -0.00048 1.57720 A7 0.82909 0.00004 0.00065 -0.00194 -0.00128 0.82781 A8 2.28732 -0.00004 -0.00206 -0.00076 -0.00282 2.28450 A9 1.84332 0.00014 0.00476 0.00200 0.00679 1.85011 A10 1.91741 -0.00006 -0.00079 -0.00149 -0.00229 1.91512 A11 1.90890 0.00028 0.00244 0.00185 0.00428 1.91318 A12 1.14902 -0.00004 -0.00236 0.00090 -0.00146 1.14756 A13 1.13810 0.00004 0.00005 0.00202 0.00207 1.14017 A14 1.23178 -0.00003 -0.00048 0.00137 0.00091 1.23269 A15 1.80967 0.00001 -0.00072 0.00206 0.00136 1.81103 A16 1.87215 -0.00006 -0.00228 0.00083 -0.00142 1.87073 A17 1.86707 0.00001 -0.00019 0.00186 0.00170 1.86877 A18 1.92201 -0.00002 0.00116 -0.00052 0.00064 1.92265 A19 1.92354 -0.00008 0.00024 -0.00088 -0.00064 1.92290 A20 1.86015 0.00014 -0.00027 0.00089 0.00062 1.86077 A21 1.94582 0.00004 -0.00017 0.00014 -0.00002 1.94579 A22 1.89178 -0.00017 -0.00106 -0.00025 -0.00131 1.89047 A23 1.91833 0.00010 0.00007 0.00067 0.00074 1.91907 A24 2.28499 0.00000 0.00023 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-0.42017 D156 -0.22979 0.00000 -0.00180 -0.00200 -0.00381 -0.23359 D157 -1.75807 0.00000 -0.00051 -0.00141 -0.00193 -1.76000 D158 -1.22961 0.00008 0.00376 0.00171 0.00546 -1.22415 D159 1.63396 0.00004 0.00182 0.00020 0.00202 1.63598 D160 1.33921 -0.00005 0.00046 0.00174 0.00219 1.34140 D161 -1.63747 -0.00012 -0.00051 -0.00064 -0.00114 -1.63861 D162 -0.29708 0.00002 -0.00164 0.00127 -0.00037 -0.29746 D163 1.65436 -0.00002 0.00066 -0.00120 -0.00055 1.65381 D164 0.42756 0.00002 -0.00147 -0.00163 -0.00308 0.42448 D165 -1.69890 0.00004 -0.00065 -0.00007 -0.00071 -1.69961 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.025530 0.001800 NO RMS Displacement 0.005665 0.001200 NO Predicted change in Energy=-1.288748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.816073 1.370943 0.391194 2 16 0 0.980858 -0.362846 -1.600557 3 52 0 0.285571 -0.501060 6.446562 4 6 0 -0.805292 0.082914 -2.134431 5 48 0 3.121322 -0.383528 5.923300 6 6 0 -1.547158 -1.158170 -2.550303 7 48 0 -0.654166 2.126343 5.725886 8 8 0 -2.204803 -1.825044 -1.462902 9 48 0 -0.871518 -2.385001 4.525578 10 8 0 -1.637776 -1.637684 -3.678402 11 52 0 4.628366 0.839879 0.950000 12 52 0 0.231701 3.791613 0.719004 13 1 0 -1.320501 0.604590 -1.326273 14 52 0 0.243260 -1.073249 1.505516 15 1 0 -0.717081 0.737556 -3.003952 16 52 0 4.999519 1.805776 6.147073 17 1 0 -2.652534 -2.629524 -1.817445 18 52 0 4.895747 -2.475588 5.010968 19 48 0 4.576410 -1.793065 2.149469 20 48 0 4.913338 2.497375 3.285498 21 52 0 -3.235377 2.806267 4.615888 22 52 0 0.598429 4.728139 5.894515 23 52 0 0.310541 -5.017334 3.950296 24 52 0 -3.583096 -2.416512 3.400584 25 48 0 1.513667 4.793448 3.096327 26 48 0 -2.252220 2.831135 1.847231 27 48 0 -2.622474 -1.153567 0.888410 28 48 0 1.189056 -3.828432 1.428515 29 48 0 3.415439 4.185380 5.942933 30 48 0 3.157415 -4.499772 4.003620 31 52 0 4.340691 5.341061 3.361896 32 52 0 3.944106 -4.428442 1.069947 33 48 0 -4.230111 0.386125 3.453211 34 52 0 -4.252402 1.181275 0.542845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.769599 0.000000 3 Te 6.520300 8.078283 0.000000 4 C 3.861263 1.916783 8.669744 0.000000 5 Cd 5.948616 7.822431 2.886019 8.975683 0.000000 6 C 5.134212 2.815212 9.205122 1.504528 9.705499 7 Cd 5.927196 7.908612 2.881966 8.122993 4.537922 8 O 5.460718 3.507907 8.397292 2.459652 9.219628 9 Cd 6.198660 6.711925 2.928868 7.102866 4.679988 10 O 6.127195 3.577694 10.368513 2.457099 10.789559 11 Te 2.916039 4.610445 7.132334 6.293754 5.338690 12 Te 2.911586 4.816755 7.157853 4.792900 7.270928 13 H 3.657196 2.511458 8.013670 1.091194 8.559350 14 Te 3.112800 3.270537 4.974246 3.960479 5.317496 15 H 4.283114 2.462397 9.583929 1.091972 9.781921 16 Te 6.591931 8.993238 5.256662 10.259015 2.893225 17 H 6.391421 4.287937 9.025333 3.296984 9.914688 18 Te 6.754443 7.968833 5.216649 9.492339 2.890960 19 Cd 4.552135 5.388526 6.208509 7.129783 4.283208 20 Cd 4.386217 6.893388 6.356035 8.240630 4.297548 21 Te 6.739833 8.152553 5.165932 7.673902 7.231303 22 Te 6.560485 9.068654 5.267557 9.381499 5.700435 23 Te 7.466184 7.274995 5.160301 8.017575 5.767616 24 Te 7.249294 7.075213 5.283325 6.678302 7.446230 25 Cd 4.372955 6.995140 6.384678 7.411311 6.113707 26 Cd 4.561054 5.704521 6.220752 5.049748 7.471502 27 Cd 5.130406 4.450191 6.306786 3.737460 7.676865 28 Cd 5.338790 4.607484 6.088389 5.654258 5.983652 29 Cd 6.426572 9.138806 5.657953 9.994428 4.578407 30 Cd 7.022401 7.297832 5.495922 8.624368 4.542019 31 Te 5.564225 8.273389 7.751745 9.183619 6.388941 32 Te 6.214667 5.695743 7.597184 7.292266 6.371289 33 Cd 6.848514 7.297652 5.489866 6.560722 7.793412 34 Te 6.073331 5.862209 7.633959 4.500752 9.261193 6 7 8 9 10 6 C 0.000000 7 Cd 8.948785 0.000000 8 O 1.435151 8.348449 0.000000 9 Cd 7.213161 4.673351 6.160608 0.000000 10 O 1.229127 10.177230 2.294572 8.273506 0.000000 11 Te 7.374375 7.236658 7.721147 7.309811 8.174653 12 Te 6.192984 5.350397 6.499546 7.338777 7.232523 13 H 2.157995 7.245183 2.589166 6.586608 3.265113 14 Te 4.434239 5.371618 3.920423 3.476233 5.543455 15 H 2.118632 8.839839 3.339921 8.152793 2.635209 16 Te 11.282212 5.678408 11.090393 7.393303 12.347107 17 H 1.980864 9.138577 0.986586 6.592856 2.340222 18 Te 10.020950 7.245028 9.630785 5.788364 10.903860 19 Cd 7.745258 7.450600 7.683430 5.972955 8.520817 20 Cd 9.442330 6.090178 9.586373 7.670721 10.416896 21 Te 8.361886 2.890855 7.711213 5.704845 9.544436 22 Te 10.515090 2.892537 10.243724 7.391312 11.711748 23 Te 7.784727 7.423982 6.769075 2.942344 8.568255 24 Te 6.414166 5.884148 5.089501 2.935858 7.382606 25 Cd 8.756417 4.327531 8.855395 7.698182 9.858397 26 Cd 5.979128 4.253759 5.713075 6.023948 7.133057 27 Cd 3.602925 6.167108 2.480725 4.220339 4.696782 28 Cd 5.517985 7.571275 4.887958 3.990144 6.234658 29 Cd 11.194460 4.566008 11.070623 7.972252 12.329360 30 Cd 8.732309 7.835800 8.111129 4.580065 9.497308 31 Te 10.576429 6.393079 10.838599 9.392194 11.576301 32 Te 7.345397 9.262131 7.141574 6.269551 7.841719 33 Cd 6.754647 4.580479 5.758411 4.484334 7.853400 34 Te 4.728521 6.379997 4.153749 6.325414 5.709791 11 12 13 14 15 11 Te 0.000000 12 Te 5.300637 0.000000 13 H 6.373837 4.092628 0.000000 14 Te 4.816410 4.928043 3.644108 0.000000 15 H 6.649662 4.907938 1.787848 4.953441 0.000000 16 Te 5.299083 7.492634 9.860852 7.242570 10.842595 17 H 8.526841 7.482204 3.532005 4.674365 4.060912 18 Te 5.249312 8.913590 9.396269 5.991693 10.298887 19 Cd 2.893755 7.218819 7.252799 4.439481 7.809151 20 Cd 2.878029 5.493603 7.981969 6.142257 8.622979 21 Te 8.896284 5.308224 6.619925 6.068441 8.287541 22 Te 7.470420 5.272332 8.533799 7.283238 9.840632 23 Te 7.870980 9.383230 7.880895 4.640828 9.084951 24 Te 9.167200 7.764301 6.048932 4.476231 7.692872 25 Cd 5.471634 2.880759 6.718514 6.209891 7.657669 26 Cd 7.218905 2.892279 3.987071 4.646332 5.502155 27 Cd 7.520126 5.712251 3.113049 2.932525 4.728356 28 Cd 5.818158 7.712653 5.791237 2.914017 6.642919 29 Cd 6.131308 6.130307 9.385762 7.576711 10.440879 30 Cd 6.324569 9.385924 8.632150 5.145278 9.568040 31 Te 5.114747 5.125375 8.744266 7.834440 9.343304 32 Te 5.313925 9.026317 7.667422 5.014309 8.062930 33 Cd 9.216538 6.243476 5.599735 5.092577 7.359337 34 Te 8.896649 5.191539 3.524516 5.120605 5.027440 16 17 18 19 20 16 Te 0.000000 17 H 11.902073 0.000000 18 Te 4.430754 10.179758 0.000000 19 Cd 5.395509 8.288166 2.959052 0.000000 20 Cd 2.945225 10.467452 5.263831 4.451062 0.000000 21 Te 8.435581 8.442470 9.704085 9.394738 8.262380 22 Te 5.289006 11.143531 8.434529 8.507397 5.513775 23 Te 8.565464 6.910013 5.348796 5.642386 8.837339 24 Te 9.951493 5.304634 8.630621 8.278376 9.815749 25 Cd 5.512205 9.828678 8.242767 7.325237 4.106763 26 Cd 8.492804 6.588543 9.447962 8.252561 7.316094 27 Cd 9.721421 3.082370 8.675648 7.336426 8.709987 28 Cd 8.278207 5.170247 5.329514 4.017046 7.571955 29 Cd 2.865920 11.978592 6.886825 7.174958 3.486405 30 Cd 6.909970 8.434342 2.851994 3.574589 7.249761 31 Te 4.548572 11.800889 8.007966 7.240255 2.901777 32 Te 8.109043 7.422182 4.500101 2.917257 7.335872 33 Cd 9.718969 6.273970 9.690062 9.165338 9.385530 34 Te 10.834916 4.759489 10.817828 9.453880 9.657384 21 22 23 24 25 21 Te 0.000000 22 Te 4.475104 0.000000 23 Te 8.615409 9.941686 0.000000 24 Te 5.373574 8.645860 4.714538 0.000000 25 Cd 5.367623 2.944789 9.921100 8.834767 0.000000 26 Cd 2.938142 5.301446 8.519923 5.632223 4.426378 27 Cd 5.472662 8.368379 5.736411 2.971337 7.572949 28 Cd 8.588025 9.670000 2.923124 5.353130 8.787706 29 Cd 6.920719 2.869229 9.914683 9.951282 3.477017 30 Cd 9.727326 9.761057 2.894029 7.080827 9.480983 31 Te 8.086686 4.560083 11.130349 11.089087 2.891794 32 Te 10.791649 10.877177 4.673970 8.132558 9.749692 33 Cd 2.863285 6.937424 7.075449 2.876834 7.248645 34 Te 4.501624 8.046812 8.417477 4.643136 7.267435 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.115128 0.000000 28 Cd 7.507831 4.687683 0.000000 29 Cd 7.122577 9.513619 9.463504 0.000000 30 Cd 9.362498 7.369446 3.310030 8.902773 0.000000 31 Te 7.215291 9.837885 9.886878 2.975473 9.932469 32 Te 9.576016 7.340145 2.842338 9.910772 3.038159 33 Cd 3.531189 3.396079 7.157461 8.893114 8.874146 34 Te 2.902445 2.868374 7.449230 9.847912 9.957743 31 32 33 34 31 Te 0.000000 32 Te 10.042583 0.000000 33 Cd 9.900423 9.781504 0.000000 34 Te 9.954502 9.946331 3.017117 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.437228 -0.257046 3.022206 2 16 0 -1.927399 0.282042 4.359594 3 52 0 0.060301 0.215112 -3.470044 4 6 0 -2.963140 -1.323938 4.508338 5 48 0 1.837558 2.129824 -2.243530 6 6 0 -4.431720 -0.999004 4.472369 7 48 0 1.016034 -2.325622 -2.502070 8 8 0 -4.977314 -0.954852 3.145705 9 48 0 -2.596200 0.633257 -2.309686 10 8 0 -5.175661 -0.773732 5.424502 11 52 0 2.096110 2.140233 3.088886 12 52 0 1.158886 -3.068580 2.794566 13 1 0 -2.689014 -2.023197 3.716759 14 52 0 -1.918411 0.382859 1.090623 15 1 0 -2.731050 -1.755905 5.484014 16 52 0 4.641241 1.941073 -1.554703 17 1 0 -5.934301 -0.724123 3.211215 18 52 0 1.281400 4.822203 -1.349420 19 48 0 0.636541 3.998610 1.418583 20 48 0 4.155656 1.277088 1.273313 21 52 0 -0.563045 -4.685452 -1.959161 22 52 0 3.674187 -3.251185 -1.835488 23 52 0 -3.805092 3.296621 -1.989590 24 52 0 -4.753025 -1.321192 -1.925637 25 48 0 3.436999 -2.760593 1.058444 26 48 0 -0.774030 -4.116942 0.915723 27 48 0 -4.049647 -1.626209 0.945089 28 48 0 -3.209382 2.984672 0.855137 29 48 0 5.167124 -0.863349 -1.286078 30 48 0 -1.564547 4.962507 -1.227887 31 52 0 5.752063 -1.121173 1.619919 32 52 0 -1.924753 5.351795 1.763620 33 48 0 -3.241067 -3.744591 -1.583153 34 52 0 -3.629154 -4.437705 1.327512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0117222 0.0113438 0.0083567 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3335.0417996506 Hartrees. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12285 LenP2D= 30686. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5019 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.141700397 A.U. after 11 cycles Convg = 0.9646D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12285 LenP2D= 30686. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000013356 -0.000333621 -0.000050515 2 16 -0.000122860 0.000132584 0.000126289 3 52 -0.000022860 0.000069030 0.000040751 4 6 0.000148010 0.000065742 0.000033070 5 48 -0.000005406 -0.000055815 -0.000053859 6 6 -0.000046608 -0.000055322 -0.000165641 7 48 -0.000003632 -0.000029722 -0.000014585 8 8 -0.000056201 -0.000087452 0.000248989 9 48 0.000119300 -0.000156658 -0.000043153 10 8 0.000002430 0.000031257 0.000035712 11 52 0.000027034 -0.000054662 -0.000000885 12 52 -0.000133898 -0.000046024 0.000119249 13 1 0.000018941 -0.000026086 0.000038835 14 52 0.000031015 0.000405452 -0.000162638 15 1 0.000005479 -0.000013317 0.000004568 16 52 0.000011304 -0.000037015 0.000055998 17 1 0.000052261 0.000078387 -0.000026333 18 52 -0.000012474 0.000025923 0.000118790 19 48 -0.000033505 -0.000059040 -0.000090194 20 48 -0.000033549 0.000132198 -0.000028514 21 52 -0.000056758 0.000030610 0.000112177 22 52 -0.000088896 -0.000001050 0.000065539 23 52 -0.000093630 0.000076793 -0.000021704 24 52 -0.000019839 0.000078979 -0.000122080 25 48 0.000121728 0.000041688 -0.000050377 26 48 0.000063503 -0.000060539 -0.000146129 27 48 0.000123684 -0.000422568 -0.000061009 28 48 0.000016002 -0.000015924 0.000007241 29 48 0.000056738 0.000024462 -0.000028827 30 48 0.000065252 0.000048557 -0.000020431 31 52 -0.000044459 -0.000079173 0.000002689 32 52 -0.000008184 0.000056209 0.000003298 33 48 -0.000036672 0.000069809 0.000020525 34 52 -0.000056607 0.000166310 0.000053156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422568 RMS 0.000100084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000565714 RMS 0.000072524 Search for a local minimum. Step number 76 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 69 71 72 73 74 75 76 DE= -1.54D-05 DEPred=-1.29D-05 R= 1.20D+00 SS= 1.41D+00 RLast= 4.23D-02 DXNew= 6.8288D-01 1.2676D-01 Trust test= 1.20D+00 RLast= 4.23D-02 DXMaxT set to 4.06D-01 ITU= 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 -1 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 0 0 1 0 0 1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00167 0.00306 0.00394 0.00613 0.00907 Eigenvalues --- 0.00939 0.01084 0.01135 0.01287 0.01364 Eigenvalues --- 0.01454 0.01674 0.01782 0.01792 0.01863 Eigenvalues --- 0.02073 0.02249 0.02655 0.02730 0.02967 Eigenvalues --- 0.03602 0.03995 0.04267 0.04403 0.04684 Eigenvalues --- 0.04737 0.05054 0.05190 0.05653 0.05836 Eigenvalues --- 0.06037 0.06157 0.06212 0.06314 0.06374 Eigenvalues --- 0.06507 0.06570 0.06722 0.06789 0.06876 Eigenvalues --- 0.07054 0.07110 0.07174 0.07250 0.07274 Eigenvalues --- 0.07422 0.07574 0.07603 0.07650 0.07690 Eigenvalues --- 0.07724 0.07787 0.07855 0.08012 0.08086 Eigenvalues --- 0.08216 0.08329 0.08387 0.08593 0.08686 Eigenvalues --- 0.08912 0.08972 0.09070 0.09330 0.09518 Eigenvalues --- 0.09738 0.10503 0.10725 0.11082 0.11637 Eigenvalues --- 0.11913 0.12672 0.12984 0.13367 0.13593 Eigenvalues --- 0.14120 0.14227 0.14651 0.15213 0.15720 Eigenvalues --- 0.16582 0.17236 0.18969 0.19680 0.20491 Eigenvalues --- 0.25250 0.25768 0.27454 0.29864 0.32955 Eigenvalues --- 0.37384 0.38297 0.43724 0.55570 0.85207 Eigenvalues --- 2.19583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-2.74131061D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48056 -0.48657 -0.10693 0.07367 0.03926 Iteration 1 RMS(Cart)= 0.00291088 RMS(Int)= 0.00000628 Iteration 2 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.23378 -0.00028 0.00052 -0.00110 -0.00057 5.23321 R2 12.32158 -0.00007 -0.00576 0.00501 -0.00074 12.32084 R3 5.51052 -0.00001 -0.00009 -0.00048 -0.00057 5.50994 R4 5.50210 0.00001 0.00129 0.00002 0.00131 5.50341 R5 5.88234 -0.00033 -0.00363 -0.00279 -0.00642 5.87592 R6 3.62219 -0.00016 0.00008 -0.00061 -0.00053 3.62166 R7 5.45378 0.00000 -0.00014 0.00010 -0.00004 5.45374 R8 5.44613 -0.00001 -0.00003 0.00016 0.00013 5.44625 R9 5.53476 0.00008 -0.00048 0.00029 -0.00019 5.53457 R10 2.84315 0.00003 0.00050 -0.00018 0.00032 2.84346 R11 2.06206 0.00001 0.00019 -0.00014 0.00005 2.06211 R12 2.06353 -0.00001 0.00010 -0.00014 -0.00004 2.06349 R13 5.46740 0.00003 0.00034 -0.00016 0.00018 5.46758 R14 5.46312 -0.00005 -0.00019 -0.00078 -0.00096 5.46216 R15 2.71204 0.00018 -0.00031 0.00013 -0.00018 2.71186 R16 2.32271 -0.00005 0.00011 -0.00013 -0.00002 2.32269 R17 5.46292 0.00001 0.00015 -0.00031 -0.00017 5.46276 R18 5.46610 0.00001 0.00056 -0.00013 0.00043 5.46654 R19 1.86438 -0.00008 0.00013 -0.00017 -0.00003 1.86435 R20 5.56022 -0.00010 0.00005 -0.00114 -0.00109 5.55914 R21 5.54797 0.00006 0.00125 0.00028 0.00152 5.54949 R22 5.46841 -0.00002 -0.00004 -0.00017 -0.00021 5.46820 R23 5.43869 0.00004 0.00069 0.00021 0.00089 5.43958 R24 5.44385 0.00002 0.00017 -0.00037 -0.00021 5.44364 R25 5.46562 -0.00007 -0.00158 -0.00025 -0.00184 5.46378 R26 5.54167 -0.00004 0.00009 0.00030 0.00039 5.54206 R27 5.50669 0.00001 0.00039 0.00033 0.00071 5.50741 R28 5.56567 0.00006 0.00077 0.00016 0.00093 5.56660 R29 5.41580 0.00002 -0.00050 -0.00020 -0.00070 5.41511 R30 5.59180 0.00005 0.00068 0.00047 0.00115 5.59295 R31 5.38949 -0.00001 -0.00013 -0.00066 -0.00080 5.38869 R32 5.51282 -0.00005 -0.00020 -0.00081 -0.00101 5.51181 R33 5.48356 -0.00006 -0.00028 -0.00084 -0.00113 5.48244 R34 5.55228 0.00008 0.00001 0.00056 0.00056 5.55284 R35 5.41082 0.00000 0.00017 -0.00027 -0.00011 5.41072 R36 5.56484 0.00007 0.00054 0.00023 0.00077 5.56562 R37 5.42206 0.00005 0.00022 0.00001 0.00022 5.42228 R38 5.52390 0.00000 -0.00050 -0.00019 -0.00069 5.52321 R39 5.46892 0.00006 0.00042 -0.00019 0.00022 5.46915 R40 5.61501 -0.00011 -0.00100 -0.00212 -0.00312 5.61189 R41 5.43643 0.00006 0.00213 -0.00012 0.00201 5.43844 R42 5.46470 -0.00006 0.00014 -0.00073 -0.00059 5.46411 R43 5.48483 -0.00003 -0.00046 0.00007 -0.00039 5.48443 R44 5.42044 0.00017 0.00106 0.00136 0.00242 5.42286 R45 5.37124 -0.00002 0.00022 -0.00040 -0.00018 5.37106 A1 2.00133 -0.00022 -0.00037 -0.00049 -0.00087 2.00046 A2 1.89087 0.00010 0.00124 0.00099 0.00224 1.89311 A3 2.02342 -0.00004 -0.00117 -0.00054 -0.00171 2.02171 A4 1.17399 -0.00025 -0.00009 0.00052 0.00041 1.17440 A5 1.56692 0.00004 0.00174 0.00042 0.00215 1.56907 A6 1.57720 -0.00002 -0.00028 -0.00057 -0.00085 1.57635 A7 0.82781 0.00003 -0.00029 -0.00102 -0.00131 0.82650 A8 2.28450 0.00002 -0.00061 -0.00019 -0.00080 2.28370 A9 1.85011 0.00005 0.00212 0.00065 0.00277 1.85288 A10 1.91512 -0.00003 -0.00084 -0.00122 -0.00206 1.91306 A11 1.91318 -0.00057 0.00234 -0.00097 0.00137 1.91455 A12 1.14756 -0.00002 -0.00068 -0.00087 -0.00155 1.14601 A13 1.14017 0.00001 0.00054 -0.00023 0.00031 1.14048 A14 1.23269 -0.00003 0.00006 -0.00044 -0.00038 1.23231 A15 1.81103 0.00000 0.00016 -0.00046 -0.00030 1.81073 A16 1.87073 -0.00004 -0.00074 -0.00090 -0.00164 1.86910 A17 1.86877 0.00000 0.00048 -0.00037 0.00012 1.86889 A18 1.92265 0.00000 0.00036 0.00000 0.00036 1.92301 A19 1.92290 -0.00005 -0.00049 0.00002 -0.00048 1.92242 A20 1.86077 0.00004 0.00043 -0.00001 0.00041 1.86118 A21 1.94579 -0.00011 0.00006 -0.00025 -0.00019 1.94561 A22 1.89047 0.00011 -0.00077 0.00032 -0.00045 1.89002 A23 1.91907 0.00002 0.00043 -0.00006 0.00037 1.91944 A24 2.28452 0.00000 -0.00005 0.00014 0.00009 2.28462 A25 2.25343 0.00002 0.00026 0.00028 0.00055 2.25398 A26 1.74523 -0.00002 -0.00022 -0.00043 -0.00064 1.74459 A27 1.98212 -0.00017 0.00061 0.00004 0.00065 1.98277 A28 2.22921 0.00007 -0.00063 0.00008 -0.00055 2.22866 A29 2.07185 0.00009 0.00002 -0.00012 -0.00010 2.07175 A30 2.21628 -0.00001 -0.00005 0.00017 0.00012 2.21641 A31 2.29729 0.00000 -0.00058 0.00000 -0.00057 2.29672 A32 1.76959 0.00001 0.00061 -0.00017 0.00044 1.77003 A33 1.89080 -0.00010 -0.00051 0.00048 -0.00004 1.89076 A34 2.14717 0.00004 0.00123 0.00076 0.00199 2.14916 A35 2.24351 -0.00001 -0.00040 -0.00016 -0.00057 2.24295 A36 1.86140 -0.00003 -0.00101 -0.00058 -0.00159 1.85981 A37 1.80063 -0.00003 -0.00207 -0.00079 -0.00285 1.79778 A38 1.71744 -0.00004 -0.00068 -0.00043 -0.00110 1.71634 A39 1.76137 0.00003 0.00062 -0.00031 0.00032 1.76168 A40 1.71114 -0.00001 0.00076 0.00031 0.00108 1.71223 A41 1.80818 0.00002 -0.00045 -0.00002 -0.00046 1.80772 A42 1.74747 0.00005 0.00038 -0.00012 0.00026 1.74773 A43 2.02633 0.00011 0.00195 0.00166 0.00361 2.02994 A44 2.17603 -0.00001 -0.00112 -0.00108 -0.00219 2.17384 A45 1.86055 -0.00011 -0.00237 -0.00224 -0.00460 1.85595 A46 1.65444 0.00003 0.00038 0.00031 0.00068 1.65512 A47 1.83793 0.00002 -0.00030 -0.00014 -0.00044 1.83750 A48 1.28663 -0.00001 0.00014 0.00000 0.00014 1.28677 A49 1.64288 0.00001 0.00007 0.00024 0.00031 1.64319 A50 1.82447 -0.00001 0.00008 -0.00012 -0.00003 1.82444 A51 1.32468 -0.00004 0.00036 -0.00027 0.00008 1.32476 A52 2.22530 -0.00002 -0.00032 0.00017 -0.00016 2.22514 A53 2.30832 -0.00003 0.00029 -0.00022 0.00007 2.30839 A54 1.74454 0.00005 0.00002 0.00010 0.00012 1.74466 A55 2.28644 -0.00005 -0.00089 -0.00005 -0.00094 2.28551 A56 2.17270 0.00003 0.00086 0.00026 0.00111 2.17381 A57 1.78269 0.00002 -0.00004 0.00003 -0.00001 1.78268 A58 1.63588 -0.00003 -0.00160 -0.00049 -0.00210 1.63378 A59 1.84140 0.00002 -0.00071 -0.00031 -0.00102 1.84038 A60 1.30856 -0.00005 -0.00020 -0.00036 -0.00055 1.30801 A61 1.67010 0.00002 -0.00011 0.00034 0.00023 1.67033 A62 1.82967 0.00002 0.00002 -0.00001 0.00001 1.82968 A63 1.28188 -0.00003 -0.00008 -0.00023 -0.00031 1.28157 A64 1.49627 0.00002 -0.00007 0.00016 0.00009 1.49636 A65 1.80452 -0.00002 -0.00062 -0.00038 -0.00099 1.80352 A66 1.21057 0.00001 0.00020 -0.00037 -0.00017 1.21040 A67 1.59161 0.00000 -0.00131 -0.00027 -0.00159 1.59002 A68 1.76222 0.00000 -0.00092 -0.00023 -0.00115 1.76107 A69 1.23883 0.00010 0.00028 0.00042 0.00069 1.23952 A70 2.26287 -0.00006 -0.00051 -0.00024 -0.00075 2.26212 A71 2.18546 0.00003 0.00000 0.00001 0.00001 2.18547 A72 1.79340 0.00003 0.00001 0.00023 0.00024 1.79364 A73 2.28864 -0.00001 0.00053 0.00035 0.00088 2.28953 A74 2.22094 -0.00002 0.00014 -0.00010 0.00004 2.22098 A75 1.76000 0.00003 -0.00034 -0.00008 -0.00042 1.75958 A76 1.72102 0.00005 0.00091 0.00088 0.00179 1.72281 A77 2.16320 -0.00011 -0.00246 -0.00218 -0.00463 2.15857 A78 1.83810 -0.00009 -0.00016 -0.00026 -0.00042 1.83768 A79 1.83818 0.00000 -0.00054 -0.00001 -0.00055 1.83763 A80 2.11475 0.00001 -0.00038 0.00026 -0.00012 2.11464 A81 1.89050 -0.00001 0.00009 0.00000 0.00009 1.89058 A82 2.34751 -0.00004 0.00030 -0.00001 0.00029 2.34780 A83 2.39355 0.00001 0.00009 0.00013 0.00022 2.39377 A84 1.57573 -0.00001 0.00028 -0.00029 0.00000 1.57572 A85 1.54350 0.00000 0.00047 -0.00037 0.00010 1.54360 A86 2.42299 -0.00001 0.00097 0.00026 0.00124 2.42423 A87 1.58776 0.00004 0.00062 0.00021 0.00083 1.58859 D1 1.53175 -0.00017 -0.00362 0.00061 -0.00300 1.52874 D2 -3.03236 -0.00017 -0.00110 0.00141 0.00031 -3.03204 D3 -0.27233 0.00001 -0.00234 0.00194 -0.00040 -0.27274 D4 1.50309 -0.00012 -0.00297 0.00091 -0.00206 1.50103 D5 2.02406 0.00009 0.00131 0.00088 0.00219 2.02626 D6 -2.17152 0.00009 0.00164 0.00113 0.00277 -2.16875 D7 -0.07251 0.00010 0.00186 0.00113 0.00299 -0.06952 D8 0.10161 0.00000 -0.00085 -0.00035 -0.00120 0.10041 D9 2.18920 0.00000 -0.00052 -0.00010 -0.00062 2.18858 D10 -1.99497 0.00001 -0.00031 -0.00010 -0.00040 -1.99538 D11 -2.18288 -0.00003 -0.00026 -0.00016 -0.00042 -2.18330 D12 -0.09529 -0.00002 0.00007 0.00009 0.00016 -0.09513 D13 2.00372 -0.00001 0.00029 0.00009 0.00038 2.00410 D14 2.05995 0.00001 0.00052 0.00054 0.00106 2.06101 D15 -2.13563 0.00002 0.00085 0.00079 0.00164 -2.13400 D16 -0.03663 0.00003 0.00106 0.00080 0.00186 -0.03477 D17 -1.18406 0.00020 -0.00003 0.00010 0.00006 -1.18401 D18 -2.98818 0.00018 -0.00007 0.00070 0.00062 -2.98756 D19 0.84055 0.00000 0.00040 -0.00012 0.00028 0.84083 D20 -0.96356 -0.00002 0.00036 0.00049 0.00084 -0.96272 D21 2.41647 0.00001 0.00151 -0.00051 0.00101 2.41748 D22 0.61235 -0.00001 0.00147 0.00009 0.00157 0.61392 D23 0.05202 -0.00004 0.00062 0.00100 0.00162 0.05364 D24 -1.75209 -0.00006 0.00058 0.00160 0.00218 -1.74992 D25 3.02293 -0.00021 -0.00017 -0.00086 -0.00103 3.02190 D26 1.23360 -0.00027 -0.00069 -0.00083 -0.00152 1.23208 D27 0.96600 0.00006 0.00072 0.00015 0.00088 0.96688 D28 -0.82333 0.00000 0.00020 0.00019 0.00039 -0.82294 D29 -0.60521 0.00002 -0.00131 0.00010 -0.00122 -0.60643 D30 -2.39455 -0.00003 -0.00183 0.00013 -0.00171 -2.39625 D31 1.73818 0.00009 0.00055 -0.00084 -0.00028 1.73790 D32 -0.05116 0.00004 0.00003 -0.00080 -0.00077 -0.05192 D33 -1.20902 0.00013 0.00238 0.00243 0.00481 -1.20421 D34 1.17400 0.00008 -0.00068 -0.00083 -0.00152 1.17248 D35 1.96794 0.00006 0.00160 0.00209 0.00370 1.97164 D36 -1.93223 0.00001 -0.00146 -0.00117 -0.00263 -1.93486 D37 -3.01674 0.00009 0.00178 0.00147 0.00326 -3.01348 D38 -0.63373 0.00004 -0.00128 -0.00179 -0.00306 -0.63679 D39 0.72305 0.00003 0.00132 0.00233 0.00365 0.72670 D40 3.10607 -0.00002 -0.00174 -0.00093 -0.00268 3.10339 D41 -2.57943 0.00026 -0.00028 -0.00152 -0.00180 -2.58124 D42 -0.42560 0.00009 -0.00029 -0.00183 -0.00212 -0.42772 D43 1.65620 0.00011 0.00021 -0.00190 -0.00169 1.65451 D44 1.52882 0.00000 0.00096 0.00057 0.00153 1.53035 D45 -1.61280 -0.00001 -0.00022 -0.00034 -0.00056 -1.61336 D46 0.57886 0.00000 0.00082 0.00108 0.00189 0.58075 D47 -2.56276 -0.00001 -0.00036 0.00017 -0.00020 -2.56296 D48 2.55262 -0.00002 0.00113 0.00011 0.00124 2.55386 D49 -0.58900 -0.00003 -0.00005 -0.00080 -0.00085 -0.58985 D50 1.62123 0.00002 0.00053 0.00040 0.00092 1.62216 D51 -1.52887 0.00002 -0.00015 0.00004 -0.00011 -1.52899 D52 2.57591 0.00000 -0.00011 -0.00051 -0.00062 2.57529 D53 -0.57419 0.00000 -0.00079 -0.00087 -0.00166 -0.57585 D54 0.60073 0.00005 0.00045 0.00084 0.00129 0.60203 D55 -2.54937 0.00004 -0.00023 0.00048 0.00026 -2.54912 D56 1.77674 -0.00001 -0.00051 -0.00052 -0.00102 1.77572 D57 -1.66676 0.00000 -0.00147 -0.00054 -0.00201 -1.66878 D58 0.80571 0.00000 -0.00019 0.00024 0.00006 0.80577 D59 -2.63779 0.00001 -0.00115 0.00022 -0.00093 -2.63872 D60 2.73997 -0.00002 -0.00012 -0.00084 -0.00096 2.73901 D61 -0.70354 -0.00001 -0.00108 -0.00086 -0.00194 -0.70548 D62 1.53606 -0.00011 -0.00126 -0.00425 -0.00551 1.53055 D63 -1.60142 -0.00009 -0.00120 -0.00403 -0.00523 -1.60665 D64 -0.60437 0.00003 -0.00092 -0.00410 -0.00503 -0.60940 D65 2.54133 0.00005 -0.00087 -0.00388 -0.00475 2.53658 D66 -2.71808 0.00000 -0.00099 -0.00409 -0.00508 -2.72316 D67 0.42762 0.00002 -0.00093 -0.00386 -0.00479 0.42282 D68 -1.70699 0.00000 -0.00056 -0.00066 -0.00122 -1.70821 D69 -0.40828 0.00000 -0.00033 -0.00058 -0.00090 -0.40918 D70 1.43462 0.00001 0.00037 0.00006 0.00043 1.43505 D71 2.73333 0.00001 0.00061 0.00014 0.00074 2.73408 D72 1.61378 0.00001 0.00085 0.00099 0.00184 1.61562 D73 0.27878 0.00005 0.00047 0.00122 0.00168 0.28047 D74 -1.52784 0.00000 -0.00005 0.00029 0.00024 -1.52760 D75 -2.86283 0.00004 -0.00044 0.00052 0.00008 -2.86275 D76 -3.12723 0.00000 -0.00013 0.00087 0.00073 -3.12650 D77 0.01066 -0.00001 -0.00019 0.00067 0.00048 0.01114 D78 -1.69041 0.00001 0.00057 -0.00019 0.00038 -1.69003 D79 -0.37387 -0.00005 -0.00006 -0.00069 -0.00075 -0.37462 D80 1.45767 0.00001 0.00109 0.00009 0.00118 1.45885 D81 2.77422 -0.00004 0.00045 -0.00041 0.00004 2.77426 D82 1.69295 -0.00002 0.00039 0.00015 0.00055 1.69349 D83 0.39535 0.00001 0.00050 0.00031 0.00081 0.39615 D84 -1.45558 -0.00002 -0.00016 -0.00014 -0.00030 -1.45588 D85 -2.75318 0.00000 -0.00005 0.00002 -0.00004 -2.75322 D86 -1.84457 0.00000 0.00015 0.00027 0.00041 -1.84415 D87 -0.66478 0.00002 0.00045 -0.00001 0.00044 -0.66434 D88 1.54222 -0.00001 0.00093 0.00027 0.00120 1.54342 D89 2.72201 0.00001 0.00123 0.00000 0.00123 2.72323 D90 1.75137 0.00008 0.00116 0.00119 0.00235 1.75371 D91 0.51476 -0.00002 0.00110 0.00081 0.00190 0.51666 D92 -1.65348 0.00009 0.00062 0.00135 0.00197 -1.65151 D93 -2.89009 -0.00001 0.00056 0.00097 0.00153 -2.88856 D94 -1.82293 0.00003 0.00053 -0.00004 0.00049 -1.82244 D95 1.18883 0.00003 0.00041 0.00042 0.00083 1.18966 D96 -0.05285 -0.00001 -0.00051 -0.00077 -0.00128 -0.05413 D97 2.95891 0.00000 -0.00063 -0.00031 -0.00094 2.95797 D98 1.78858 -0.00002 -0.00148 0.00015 -0.00133 1.78725 D99 -0.99136 -0.00002 -0.00119 -0.00088 -0.00207 -0.99343 D100 -0.04838 0.00001 0.00070 0.00114 0.00183 -0.04655 D101 -2.82832 0.00002 0.00099 0.00010 0.00109 -2.82723 D102 -1.79353 -0.00002 0.00127 -0.00036 0.00091 -1.79262 D103 0.98850 -0.00003 -0.00085 -0.00030 -0.00115 0.98735 D104 0.04700 0.00000 0.00106 -0.00033 0.00073 0.04773 D105 2.82903 -0.00001 -0.00107 -0.00027 -0.00134 2.82769 D106 1.74441 0.00003 0.00192 0.00127 0.00320 1.74761 D107 -1.18583 -0.00001 -0.00053 -0.00012 -0.00065 -1.18648 D108 -0.01693 0.00002 0.00111 0.00097 0.00209 -0.01484 D109 -2.94718 -0.00002 -0.00134 -0.00042 -0.00176 -2.94894 D110 -2.54378 0.00006 -0.00043 -0.00099 -0.00142 -2.54520 D111 -0.53525 -0.00007 -0.00109 -0.00166 -0.00275 -0.53800 D112 1.22925 0.00008 0.00198 0.00158 0.00357 1.23282 D113 -3.04541 -0.00005 0.00132 0.00092 0.00224 -3.04317 D114 2.48808 -0.00002 0.00078 0.00180 0.00257 2.49065 D115 0.33908 -0.00001 0.00142 0.00162 0.00304 0.34212 D116 -1.35403 0.00001 -0.00054 0.00014 -0.00038 -1.35441 D117 2.78016 0.00001 0.00010 -0.00003 0.00008 2.78024 D118 -0.60709 -0.00001 -0.00061 -0.00103 -0.00164 -0.60873 D119 2.23158 -0.00001 -0.00066 -0.00012 -0.00079 2.23079 D120 -2.43209 -0.00003 -0.00019 -0.00080 -0.00099 -2.43308 D121 0.40657 -0.00002 -0.00025 0.00011 -0.00014 0.40643 D122 0.14658 0.00001 -0.00002 -0.00050 -0.00052 0.14607 D123 1.72768 0.00003 0.00051 -0.00012 0.00038 1.72807 D124 0.78375 0.00002 0.00042 0.00060 0.00102 0.78476 D125 -2.26040 0.00002 0.00048 0.00027 0.00076 -2.25965 D126 2.59824 0.00001 0.00049 0.00042 0.00091 2.59915 D127 -0.44590 0.00001 0.00056 0.00009 0.00065 -0.44526 D128 -0.13424 -0.00001 0.00019 -0.00056 -0.00037 -0.13460 D129 -1.71662 -0.00002 0.00004 -0.00077 -0.00073 -1.71735 D130 -1.42973 0.00000 -0.00061 -0.00067 -0.00129 -1.43101 D131 1.60739 0.00001 -0.00074 -0.00028 -0.00102 1.60636 D132 1.22010 0.00001 0.00007 0.00075 0.00082 1.22092 D133 -1.64485 0.00003 0.00050 -0.00001 0.00049 -1.64436 D134 -0.68576 -0.00002 -0.00165 -0.00106 -0.00271 -0.68847 D135 2.28499 0.00000 0.00035 0.00005 0.00040 2.28539 D136 -2.51945 -0.00005 -0.00133 -0.00087 -0.00221 -2.52166 D137 0.45130 -0.00002 0.00067 0.00024 0.00091 0.45221 D138 0.17987 0.00001 0.00095 0.00066 0.00161 0.18148 D139 1.74609 -0.00004 -0.00064 0.00011 -0.00052 1.74557 D140 0.63476 -0.00001 -0.00208 -0.00003 -0.00212 0.63265 D141 -2.20766 -0.00001 -0.00034 -0.00007 -0.00041 -2.20806 D142 2.44666 0.00000 -0.00203 -0.00014 -0.00218 2.44448 D143 -0.39576 0.00000 -0.00029 -0.00018 -0.00047 -0.39623 D144 -0.13927 -0.00001 -0.00013 0.00058 0.00044 -0.13883 D145 -1.73835 -0.00001 0.00001 0.00027 0.00028 -1.73807 D146 0.00753 -0.00001 0.00026 -0.00002 0.00025 0.00778 D147 2.29374 -0.00001 -0.00052 0.00030 -0.00022 2.29352 D148 -1.84320 0.00002 0.00094 0.00039 0.00133 -1.84187 D149 0.44300 0.00002 0.00016 0.00070 0.00087 0.44387 D150 0.31614 -0.00002 -0.00089 -0.00010 -0.00099 0.31515 D151 1.71462 0.00002 -0.00064 0.00013 -0.00051 1.71411 D152 0.06212 -0.00010 -0.00146 -0.00178 -0.00323 0.05889 D153 -2.18632 0.00004 0.00093 0.00034 0.00127 -2.18505 D154 1.82827 -0.00010 -0.00199 -0.00194 -0.00393 1.82434 D155 -0.42017 0.00004 0.00040 0.00018 0.00058 -0.41960 D156 -0.23359 0.00002 -0.00141 -0.00074 -0.00215 -0.23574 D157 -1.76000 0.00000 -0.00038 -0.00061 -0.00099 -1.76098 D158 -1.22415 0.00003 0.00202 0.00032 0.00234 -1.22182 D159 1.63598 0.00000 0.00026 0.00029 0.00055 1.63653 D160 1.34140 -0.00003 0.00097 0.00084 0.00181 1.34321 D161 -1.63861 -0.00006 -0.00100 -0.00027 -0.00126 -1.63986 D162 -0.29746 0.00002 0.00007 -0.00004 0.00002 -0.29743 D163 1.65381 -0.00005 -0.00025 -0.00031 -0.00055 1.65326 D164 0.42448 0.00001 -0.00120 -0.00056 -0.00175 0.42273 D165 -1.69961 0.00001 -0.00023 -0.00074 -0.00097 -1.70058 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.013800 0.001800 NO RMS Displacement 0.002912 0.001200 NO Predicted change in Energy=-5.154786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.819923 1.369053 0.392039 2 16 0 0.979485 -0.363193 -1.598435 3 52 0 0.282741 -0.499907 6.446231 4 6 0 -0.807154 0.082001 -2.130127 5 48 0 3.118195 -0.383388 5.921258 6 6 0 -1.548941 -1.158823 -2.547516 7 48 0 -0.656006 2.127563 5.724241 8 8 0 -2.199716 -1.832346 -1.460206 9 48 0 -0.871804 -2.384079 4.524096 10 8 0 -1.644097 -1.633193 -3.677404 11 52 0 4.632915 0.841128 0.948717 12 52 0 0.235185 3.790331 0.719718 13 1 0 -1.321810 0.601716 -1.320316 14 52 0 0.244495 -1.068313 1.508126 15 1 0 -0.720569 0.737993 -2.998767 16 52 0 4.998078 1.804449 6.146436 17 1 0 -2.647003 -2.636332 -1.816379 18 52 0 4.892568 -2.475178 5.009814 19 48 0 4.576506 -1.791916 2.147499 20 48 0 4.914424 2.498955 3.284982 21 52 0 -3.236709 2.808225 4.613743 22 52 0 0.598138 4.728763 5.894481 23 52 0 0.307845 -5.016064 3.945233 24 52 0 -3.584440 -2.417076 3.399595 25 48 0 1.515504 4.795039 3.096584 26 48 0 -2.247770 2.828931 1.846797 27 48 0 -2.620634 -1.158183 0.888559 28 48 0 1.187962 -3.824535 1.425677 29 48 0 3.414936 4.184353 5.943707 30 48 0 3.154765 -4.498305 4.000622 31 52 0 4.342181 5.342052 3.363670 32 52 0 3.942603 -4.425924 1.067018 33 48 0 -4.229131 0.387211 3.451047 34 52 0 -4.247662 1.179995 0.541263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.769295 0.000000 3 Te 6.519907 8.075940 0.000000 4 C 3.862558 1.916500 8.664896 0.000000 5 Cd 5.943806 7.817946 2.885996 8.969379 0.000000 6 C 5.136184 2.815443 9.201996 1.504695 9.700701 7 Cd 5.927727 7.905713 2.882034 8.117775 4.537432 8 O 5.462349 3.504973 8.393434 2.460234 9.212256 9 Cd 6.197200 6.707953 2.928767 7.096789 4.677063 10 O 6.129705 3.580251 10.367499 2.456915 10.787760 11 Te 2.915736 4.613667 7.137580 6.296817 5.340410 12 Te 2.912277 4.814517 7.155513 4.791638 7.265515 13 H 3.659433 2.510848 8.006711 1.091223 8.551285 14 Te 3.109401 3.269270 4.970858 3.958039 5.310651 15 H 4.283679 2.462463 9.578467 1.091951 9.775503 16 Te 6.588121 8.990595 5.256837 10.255196 2.893319 17 H 6.393250 4.285566 9.023217 3.297396 9.908799 18 Te 6.748563 7.965027 5.216847 9.487083 2.890452 19 Cd 4.546660 5.386264 6.211666 7.126952 4.283909 20 Cd 4.384260 6.893721 6.359179 8.240238 4.299336 21 Te 6.742666 8.150174 5.166070 7.669082 7.230546 22 Te 6.561805 9.067372 5.267153 9.378784 5.699604 23 Te 7.461990 7.268602 5.162489 8.008964 5.767532 24 Te 7.251711 7.073059 5.283240 6.673570 7.444461 25 Cd 4.375456 6.995561 6.385632 7.411205 6.112570 26 Cd 4.560010 5.698636 6.216064 5.043503 7.464168 27 Cd 5.133420 4.447247 6.304811 3.733528 7.672192 28 Cd 5.333023 4.601044 6.089215 5.646703 5.981433 29 Cd 6.425808 9.137588 5.657338 9.992104 4.577425 30 Cd 7.016378 7.292492 5.496972 8.617546 4.541225 31 Te 5.565707 8.275266 7.753046 9.185074 6.389057 32 Te 6.208311 5.691265 7.598956 7.287203 6.370667 33 Cd 6.849277 7.293151 5.487723 6.553822 7.789671 34 Te 6.072364 5.855151 7.629894 4.492105 9.254424 6 7 8 9 10 6 C 0.000000 7 Cd 8.945370 0.000000 8 O 1.435056 8.347467 0.000000 9 Cd 7.208846 4.673525 6.154643 0.000000 10 O 1.229117 10.174014 2.294416 8.271933 0.000000 11 Te 7.378265 7.241080 7.722384 7.313496 8.180718 12 Te 6.192903 5.348296 6.503484 7.336352 7.230560 13 H 2.158033 7.238598 2.591321 6.578346 3.264131 14 Te 4.435407 5.366578 3.920320 3.474685 5.547576 15 H 2.118428 8.833230 3.340911 8.146390 2.633624 16 Te 11.279595 5.679024 11.085825 7.391297 12.346810 17 H 1.980741 9.138913 0.986569 6.589127 2.339983 18 Te 10.016939 7.244467 9.621584 5.785516 10.904343 19 Cd 7.743712 7.452153 7.676871 5.973521 8.523532 20 Cd 9.443117 6.092422 9.585821 7.672017 10.419389 21 Te 8.358808 2.890767 7.713826 5.706210 9.539693 22 Te 10.513845 2.892766 10.245368 7.391292 11.709957 23 Te 7.777002 7.424641 6.755938 2.941769 8.564958 24 Te 6.410506 5.885020 5.086947 2.936663 7.379927 25 Cd 8.757577 4.328448 8.859425 7.699140 9.858608 26 Cd 5.974993 4.249730 5.715425 6.019692 7.126835 27 Cd 3.599325 6.167635 2.479589 4.216439 4.693323 28 Cd 5.512070 7.570030 4.875807 3.989706 6.234098 29 Cd 11.193324 4.566303 11.069911 7.970931 12.328968 30 Cd 8.726689 7.835494 8.099287 4.577907 9.496844 31 Te 10.578696 6.394302 10.841502 9.392833 11.578700 32 Te 7.341380 9.262027 7.130329 6.268895 7.843476 33 Cd 6.749548 4.578588 5.758937 4.483651 7.847244 34 Te 4.721622 6.376609 4.156219 6.321550 5.699976 11 12 13 14 15 11 Te 0.000000 12 Te 5.300026 0.000000 13 H 6.376878 4.093072 0.000000 14 Te 4.818416 4.922204 3.639010 0.000000 15 H 6.652297 4.904831 1.788088 4.950371 0.000000 16 Te 5.298832 7.488535 9.855960 7.236245 10.838589 17 H 8.528522 7.486040 3.533719 4.676728 4.061435 18 Te 5.249553 8.908016 9.389159 5.987125 10.294131 19 Cd 2.893645 7.214369 7.248817 4.438324 7.806632 20 Cd 2.878502 5.490311 7.981159 6.139288 8.622044 21 Te 8.901285 5.308674 6.614271 6.065573 8.280528 22 Te 7.473534 5.271676 8.530652 7.278136 9.836417 23 Te 7.873502 9.378797 7.870276 4.639854 9.076671 24 Te 9.173201 7.765512 6.042364 4.478567 7.687344 25 Cd 5.474029 2.880650 6.718877 6.206251 7.655909 26 Cd 7.218153 2.891308 3.981017 4.638382 5.493984 27 Cd 7.524283 5.715942 3.108587 2.932730 4.724091 28 Cd 5.819243 7.706643 5.781966 2.914394 6.635876 29 Cd 6.132745 6.128307 9.382862 7.570771 10.437800 30 Cd 6.325235 9.380286 8.623359 5.142670 9.561824 31 Te 5.116135 5.125011 8.745931 7.831146 9.343950 32 Te 5.313414 9.020667 7.660978 5.014393 8.058649 33 Cd 9.219737 6.242716 5.591461 5.089874 7.350725 34 Te 8.896375 5.190531 3.515749 5.115582 5.016728 16 17 18 19 20 16 Te 0.000000 17 H 11.898497 0.000000 18 Te 4.429249 10.171923 0.000000 19 Cd 5.394725 8.282781 2.959660 0.000000 20 Cd 2.945719 10.467580 5.264743 4.451924 0.000000 21 Te 8.436139 8.446149 9.703420 9.396275 8.264516 22 Te 5.289098 11.145983 8.433358 8.508028 5.514694 23 Te 8.565219 6.898582 5.348749 5.643442 8.839231 24 Te 9.951183 5.304078 8.628780 8.280073 9.818920 25 Cd 5.511220 9.833053 8.241423 7.325194 4.106111 26 Cd 8.487566 6.591460 9.440480 8.247023 7.312611 27 Cd 9.719426 3.082582 8.669915 7.333852 8.711751 28 Cd 8.275749 5.160399 5.328312 4.016814 7.571661 29 Cd 2.865551 11.978639 6.885122 7.174694 3.486811 30 Cd 6.908475 8.424071 2.851573 3.574906 7.250530 31 Te 4.548475 11.804076 8.007608 7.240682 2.901181 32 Te 8.107532 7.412121 4.500387 2.916723 7.336059 33 Cd 9.716742 6.276202 9.686507 9.164446 9.385714 34 Te 10.830126 4.762870 10.810737 9.448714 9.654608 21 22 23 24 25 21 Te 0.000000 22 Te 4.476026 0.000000 23 Te 8.615699 9.942107 0.000000 24 Te 5.375765 8.647626 4.711937 0.000000 25 Cd 5.369612 2.945197 9.921511 8.838317 0.000000 26 Cd 2.938439 5.300217 8.513434 5.631915 4.426034 27 Cd 5.476215 8.371134 5.727347 2.969686 7.577853 28 Cd 8.586908 9.668351 2.922758 5.352861 8.786140 29 Cd 6.921483 2.869348 9.914413 9.952018 3.476621 30 Cd 9.726882 9.760216 2.894148 7.078816 9.480016 31 Te 8.088420 4.560590 11.131246 11.092190 2.891481 32 Te 10.791418 10.876495 4.673741 8.132206 9.748647 33 Cd 2.863228 6.937001 7.072748 2.877899 7.249512 34 Te 4.500917 8.045650 8.410161 4.642073 7.267206 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.117563 0.000000 28 Cd 7.500014 4.680100 0.000000 29 Cd 7.119557 9.514480 9.461200 0.000000 30 Cd 9.354931 7.361834 3.309475 8.901226 0.000000 31 Te 7.214162 9.841749 9.885910 2.976011 9.932184 32 Te 9.568788 7.333899 2.842244 9.909461 3.038415 33 Cd 3.530072 3.397329 7.154427 8.891761 8.870864 34 Te 2.902237 2.869652 7.441338 9.845201 9.950185 31 32 33 34 31 Te 0.000000 32 Te 10.042292 0.000000 33 Cd 9.900781 9.778911 0.000000 34 Te 9.953597 9.938973 3.015907 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.439563 -0.249028 3.021213 2 16 0 -1.928115 0.280827 4.356261 3 52 0 0.057966 0.209690 -3.471332 4 6 0 -2.960031 -1.327347 4.504231 5 48 0 1.829400 2.130109 -2.245369 6 6 0 -4.429634 -1.006127 4.469697 7 48 0 1.020159 -2.327321 -2.499797 8 8 0 -4.975609 -0.954869 3.143549 9 48 0 -2.598217 0.624441 -2.309287 10 8 0 -5.173981 -0.788715 5.423326 11 52 0 2.094686 2.150466 3.088409 12 52 0 1.168017 -3.059724 2.796050 13 1 0 -2.684814 -2.024799 3.711399 14 52 0 -1.914326 0.377034 1.088436 15 1 0 -2.726640 -1.759986 5.479274 16 52 0 4.634159 1.950914 -1.557974 17 1 0 -5.933018 -0.726459 3.210746 18 52 0 1.267389 4.821737 -1.354303 19 48 0 0.627267 4.000786 1.416232 20 48 0 4.154232 1.287988 1.271772 21 52 0 -0.552543 -4.690608 -1.953888 22 52 0 3.681711 -3.244391 -1.834048 23 52 0 -3.815870 3.283085 -1.988453 24 52 0 -4.751890 -1.334500 -1.924278 25 48 0 3.445902 -2.751015 1.059938 26 48 0 -0.763019 -4.113016 0.919526 27 48 0 -4.047734 -1.630216 0.945523 28 48 0 -3.215474 2.974405 0.855269 29 48 0 5.168018 -0.851499 -1.288050 30 48 0 -1.578376 4.954934 -1.230406 31 52 0 5.756974 -1.105373 1.618033 32 52 0 -1.937603 5.346031 1.761243 33 48 0 -3.231836 -3.753541 -1.577897 34 52 0 -3.616852 -4.440705 1.333333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0117306 0.0113433 0.0083596 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3335.7102544887 Hartrees. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12285 LenP2D= 30690. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.141707010 A.U. after 11 cycles Convg = 0.5405D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12285 LenP2D= 30690. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000009949 -0.000155256 -0.000047498 2 16 -0.000067623 0.000036182 0.000031395 3 52 -0.000001423 0.000040401 0.000025033 4 6 0.000073779 -0.000009920 0.000051860 5 48 -0.000015033 -0.000025042 -0.000020441 6 6 0.000082637 0.000010669 -0.000259673 7 48 -0.000007877 0.000003562 0.000003484 8 8 -0.000110318 0.000000875 0.000290903 9 48 0.000040917 -0.000146923 -0.000030321 10 8 -0.000009575 -0.000003158 0.000018093 11 52 -0.000008641 -0.000055332 0.000010065 12 52 -0.000074642 -0.000030147 0.000089898 13 1 0.000010671 0.000017526 0.000000348 14 52 0.000044133 0.000264174 -0.000076075 15 1 -0.000003243 0.000014262 0.000028697 16 52 0.000013012 -0.000037894 0.000036733 17 1 0.000053571 0.000055305 -0.000007065 18 52 0.000021102 0.000006436 0.000080891 19 48 -0.000007966 -0.000046563 -0.000046004 20 48 -0.000026104 0.000079390 -0.000014477 21 52 -0.000013393 0.000008585 0.000117230 22 52 -0.000064565 -0.000013781 0.000040544 23 52 -0.000062037 0.000040853 0.000010933 24 52 0.000019727 0.000131872 -0.000075604 25 48 0.000083740 0.000015664 -0.000039045 26 48 0.000005537 -0.000030813 -0.000143839 27 48 0.000014271 -0.000304995 -0.000028795 28 48 0.000034006 0.000016947 -0.000000555 29 48 0.000037860 0.000046887 -0.000034510 30 48 0.000049084 0.000013841 -0.000027009 31 52 -0.000032312 -0.000051931 0.000014851 32 52 0.000001577 0.000028212 -0.000011605 33 48 -0.000044404 -0.000020755 0.000020740 34 52 -0.000046418 0.000100866 -0.000009180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304995 RMS 0.000074664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000642854 RMS 0.000065314 Search for a local minimum. Step number 77 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 69 71 72 73 74 75 76 77 DE= -6.61D-06 DEPred=-5.15D-06 R= 1.28D+00 SS= 1.41D+00 RLast= 2.76D-02 DXNew= 6.8288D-01 8.2924D-02 Trust test= 1.28D+00 RLast= 2.76D-02 DXMaxT set to 4.06D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 -1 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 0 1 0 0 1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00178 0.00310 0.00381 0.00613 0.00891 Eigenvalues --- 0.00931 0.01072 0.01104 0.01285 0.01306 Eigenvalues --- 0.01456 0.01642 0.01747 0.01799 0.01861 Eigenvalues --- 0.02060 0.02238 0.02637 0.02740 0.02927 Eigenvalues --- 0.03619 0.03941 0.04098 0.04408 0.04668 Eigenvalues --- 0.04704 0.04786 0.05186 0.05505 0.05718 Eigenvalues --- 0.06016 0.06120 0.06169 0.06325 0.06341 Eigenvalues --- 0.06444 0.06505 0.06681 0.06763 0.06807 Eigenvalues --- 0.07013 0.07064 0.07172 0.07178 0.07276 Eigenvalues --- 0.07393 0.07422 0.07581 0.07638 0.07669 Eigenvalues --- 0.07720 0.07739 0.07853 0.08011 0.08098 Eigenvalues --- 0.08208 0.08311 0.08369 0.08438 0.08685 Eigenvalues --- 0.08907 0.08961 0.09024 0.09280 0.09417 Eigenvalues --- 0.09734 0.10359 0.10708 0.11082 0.11603 Eigenvalues --- 0.11957 0.12654 0.12994 0.13340 0.13581 Eigenvalues --- 0.14223 0.14312 0.15037 0.15256 0.15724 Eigenvalues --- 0.16581 0.17155 0.19002 0.19886 0.20405 Eigenvalues --- 0.25396 0.26277 0.27332 0.30578 0.33913 Eigenvalues --- 0.37411 0.38324 0.43799 0.55512 0.85286 Eigenvalues --- 2.15389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-1.64272040D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70272 -0.77733 -0.08524 0.18447 -0.02461 Iteration 1 RMS(Cart)= 0.00128643 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.23321 -0.00019 -0.00093 -0.00023 -0.00116 5.23205 R2 12.32084 -0.00002 0.00107 -0.00256 -0.00148 12.31936 R3 5.50994 -0.00001 -0.00022 0.00023 0.00000 5.50995 R4 5.50341 0.00000 0.00039 0.00056 0.00095 5.50435 R5 5.87592 -0.00018 -0.00290 -0.00333 -0.00624 5.86968 R6 3.62166 -0.00010 -0.00055 -0.00021 -0.00075 3.62091 R7 5.45374 0.00000 -0.00012 -0.00020 -0.00032 5.45342 R8 5.44625 0.00000 -0.00010 -0.00001 -0.00011 5.44614 R9 5.53457 0.00006 0.00038 -0.00003 0.00035 5.53492 R10 2.84346 -0.00006 0.00002 0.00025 0.00027 2.84373 R11 2.06211 0.00000 -0.00002 0.00008 0.00005 2.06217 R12 2.06349 -0.00002 -0.00007 0.00006 -0.00001 2.06347 R13 5.46758 0.00002 0.00020 0.00020 0.00040 5.46798 R14 5.46216 -0.00001 -0.00052 0.00023 -0.00029 5.46187 R15 2.71186 0.00022 0.00003 0.00045 0.00048 2.71234 R16 2.32269 -0.00001 -0.00011 0.00008 -0.00003 2.32267 R17 5.46276 0.00001 0.00005 -0.00015 -0.00011 5.46265 R18 5.46654 0.00000 0.00039 0.00000 0.00038 5.46692 R19 1.86435 -0.00007 -0.00012 0.00007 -0.00006 1.86429 R20 5.55914 -0.00006 -0.00117 -0.00050 -0.00167 5.55747 R21 5.54949 0.00002 0.00057 0.00033 0.00090 5.55039 R22 5.46820 -0.00001 -0.00022 -0.00012 -0.00034 5.46786 R23 5.43958 0.00002 0.00050 -0.00006 0.00044 5.44002 R24 5.44364 0.00001 -0.00010 -0.00008 -0.00017 5.44347 R25 5.46378 0.00000 -0.00109 0.00015 -0.00095 5.46283 R26 5.54206 0.00004 0.00002 0.00105 0.00106 5.54312 R27 5.50741 0.00002 0.00017 0.00055 0.00072 5.50813 R28 5.56660 0.00003 0.00035 0.00022 0.00057 5.56717 R29 5.41511 0.00004 -0.00006 0.00028 0.00022 5.41533 R30 5.59295 0.00003 0.00089 0.00051 0.00140 5.59435 R31 5.38869 0.00001 -0.00038 0.00020 -0.00018 5.38851 R32 5.51181 -0.00004 -0.00092 -0.00024 -0.00116 5.51065 R33 5.48244 -0.00004 -0.00066 -0.00031 -0.00097 5.48147 R34 5.55284 0.00011 0.00063 0.00115 0.00178 5.55462 R35 5.41072 0.00001 0.00002 0.00017 0.00019 5.41091 R36 5.56562 0.00004 0.00056 0.00016 0.00072 5.56634 R37 5.42228 0.00004 0.00038 0.00029 0.00067 5.42296 R38 5.52321 0.00003 -0.00024 -0.00018 -0.00042 5.52279 R39 5.46915 0.00005 0.00008 0.00082 0.00090 5.47005 R40 5.61189 -0.00008 -0.00215 -0.00101 -0.00316 5.60873 R41 5.43844 -0.00001 0.00100 0.00009 0.00109 5.43953 R42 5.46411 -0.00003 -0.00070 0.00004 -0.00066 5.46345 R43 5.48443 0.00001 -0.00060 -0.00001 -0.00061 5.48382 R44 5.42286 0.00012 0.00239 0.00074 0.00313 5.42598 R45 5.37106 0.00000 -0.00019 0.00018 0.00000 5.37106 A1 2.00046 -0.00013 -0.00030 0.00037 0.00007 2.00053 A2 1.89311 0.00008 0.00158 -0.00046 0.00112 1.89423 A3 2.02171 -0.00007 -0.00143 0.00034 -0.00110 2.02061 A4 1.17440 -0.00014 -0.00002 0.00037 0.00034 1.17474 A5 1.56907 0.00000 0.00042 0.00038 0.00080 1.56987 A6 1.57635 0.00000 -0.00064 -0.00017 -0.00081 1.57554 A7 0.82650 0.00001 -0.00031 0.00003 -0.00028 0.82621 A8 2.28370 0.00004 0.00011 -0.00012 0.00000 2.28370 A9 1.85288 0.00001 0.00053 0.00098 0.00151 1.85439 A10 1.91306 -0.00003 -0.00096 -0.00071 -0.00167 1.91139 A11 1.91455 -0.00064 0.00014 0.00044 0.00058 1.91513 A12 1.14601 0.00000 -0.00058 -0.00009 -0.00067 1.14535 A13 1.14048 0.00000 0.00001 0.00039 0.00040 1.14088 A14 1.23231 -0.00001 -0.00025 0.00037 0.00012 1.23243 A15 1.81073 0.00000 -0.00026 0.00030 0.00004 1.81077 A16 1.86910 -0.00002 -0.00066 0.00003 -0.00062 1.86847 A17 1.86889 0.00000 0.00000 0.00041 0.00041 1.86930 A18 1.92301 0.00003 0.00008 -0.00013 -0.00005 1.92296 A19 1.92242 -0.00002 -0.00032 0.00038 0.00006 1.92248 A20 1.86118 -0.00001 0.00030 0.00001 0.00030 1.86149 A21 1.94561 -0.00013 -0.00020 0.00011 -0.00009 1.94552 A22 1.89002 0.00015 -0.00008 -0.00009 -0.00017 1.88985 A23 1.91944 -0.00002 0.00025 -0.00029 -0.00005 1.91940 A24 2.28462 -0.00001 0.00009 -0.00016 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D156 -0.23574 0.00003 -0.00113 0.00103 -0.00010 -0.23584 D157 -1.76098 0.00001 -0.00059 0.00068 0.00009 -1.76089 D158 -1.22182 0.00001 0.00064 0.00062 0.00126 -1.22055 D159 1.63653 0.00000 -0.00021 0.00023 0.00002 1.63656 D160 1.34321 0.00000 0.00100 -0.00061 0.00039 1.34360 D161 -1.63986 0.00000 -0.00074 -0.00017 -0.00091 -1.64078 D162 -0.29743 0.00000 -0.00043 0.00016 -0.00027 -0.29770 D163 1.65326 -0.00005 -0.00058 0.00005 -0.00053 1.65273 D164 0.42273 0.00003 -0.00032 0.00050 0.00018 0.42291 D165 -1.70058 0.00000 -0.00040 -0.00034 -0.00074 -1.70132 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.006438 0.001800 NO RMS Displacement 0.001287 0.001200 NO Predicted change in Energy=-2.446520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.821889 1.367557 0.392270 2 16 0 0.979342 -0.362822 -1.598081 3 52 0 0.281497 -0.499259 6.445463 4 6 0 -0.807417 0.082027 -2.128214 5 48 0 3.116704 -0.383370 5.919944 6 6 0 -1.549082 -1.158934 -2.545935 7 48 0 -0.656978 2.128198 5.723300 8 8 0 -2.198459 -1.833757 -1.458259 9 48 0 -0.872105 -2.384392 4.523423 10 8 0 -1.645177 -1.632534 -3.676051 11 52 0 4.635140 0.840608 0.948570 12 52 0 0.236026 3.788629 0.720487 13 1 0 -1.321817 0.600980 -1.317713 14 52 0 0.244934 -1.064906 1.507710 15 1 0 -0.721946 0.738575 -2.996535 16 52 0 4.997367 1.803964 6.146198 17 1 0 -2.644493 -2.638035 -1.815259 18 52 0 4.891358 -2.475546 5.010421 19 48 0 4.577879 -1.792363 2.147035 20 48 0 4.914835 2.499428 3.284632 21 52 0 -3.237927 2.809225 4.613748 22 52 0 0.597986 4.729181 5.894252 23 52 0 0.306586 -5.015266 3.942043 24 52 0 -3.585353 -2.416802 3.399136 25 48 0 1.516334 4.795627 3.096278 26 48 0 -2.246800 2.827228 1.846565 27 48 0 -2.620648 -1.161562 0.888593 28 48 0 1.188152 -3.821588 1.424266 29 48 0 3.415115 4.184589 5.943304 30 48 0 3.154041 -4.497994 3.999303 31 52 0 4.342760 5.342028 3.363495 32 52 0 3.942363 -4.424876 1.065510 33 48 0 -4.230135 0.388049 3.450953 34 52 0 -4.246972 1.179112 0.541148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.768681 0.000000 3 Te 6.519122 8.074912 0.000000 4 C 3.862470 1.916101 8.662077 0.000000 5 Cd 5.941167 7.815973 2.885827 8.965945 0.000000 6 C 5.136112 2.815164 9.199535 1.504840 9.697534 7 Cd 5.928173 7.904767 2.881976 8.115154 4.537324 8 O 5.462240 3.504515 8.390464 2.460501 9.208282 9 Cd 6.196866 6.707266 2.928952 7.094483 4.675998 10 O 6.129627 3.580256 10.365397 2.457105 10.785131 11 Te 2.915738 4.615033 7.138998 6.297895 5.340256 12 Te 2.912778 4.812777 7.152860 4.789861 7.262109 13 H 3.659859 2.510549 8.003003 1.091252 8.547110 14 Te 3.106101 3.267753 4.970181 3.955103 5.308424 15 H 4.283773 2.462343 9.575514 1.091944 9.772287 16 Te 6.586486 8.989624 5.256788 10.253120 2.893530 17 H 6.392692 4.284383 9.020827 3.297200 9.904962 18 Te 6.746732 7.964908 5.216883 9.485638 2.890299 19 Cd 4.545303 5.386924 6.213493 7.126887 4.284289 20 Cd 4.383287 6.893581 6.360094 8.239350 4.299845 21 Te 6.745444 8.150709 5.166004 7.668053 7.230501 22 Te 6.562794 9.066917 5.266933 9.377162 5.699367 23 Te 7.459052 7.265729 5.163532 8.004463 5.767436 24 Te 7.252646 7.073009 5.282955 6.671782 7.443580 25 Cd 4.376836 6.995353 6.385741 7.410342 6.111979 26 Cd 4.560684 5.696490 6.213507 5.040517 7.461067 27 Cd 5.136041 4.447636 6.303960 3.733020 7.670547 28 Cd 5.328589 4.597961 6.088703 5.642750 5.979279 29 Cd 6.425576 9.136981 5.657752 9.990505 4.577755 30 Cd 7.013558 7.291068 5.497735 8.614883 4.540968 31 Te 5.565914 8.274970 7.753258 9.184269 6.388961 32 Te 6.204993 5.689859 7.599757 7.285086 6.370323 33 Cd 6.851421 7.293505 5.487188 6.552538 7.788906 34 Te 6.073611 5.853907 7.627903 4.489947 9.251839 6 7 8 9 10 6 C 0.000000 7 Cd 8.943229 0.000000 8 O 1.435311 8.345540 0.000000 9 Cd 7.206655 4.674339 6.151661 0.000000 10 O 1.229103 10.171895 2.294606 8.270085 0.000000 11 Te 7.379318 7.243097 7.722897 7.315050 8.182050 12 Te 6.191486 5.346273 6.502682 7.334607 7.228934 13 H 2.158119 7.235349 2.591563 6.575223 3.264185 14 Te 4.433889 5.364751 3.918963 3.476111 5.546720 15 H 2.118427 8.830107 3.341149 8.144031 2.633678 16 Te 11.277763 5.679400 11.083352 7.390969 12.345424 17 H 1.980291 9.137673 0.986539 6.586698 2.339276 18 Te 10.015551 7.244769 9.618795 5.784720 10.903750 19 Cd 7.743698 7.454139 7.675846 5.974951 8.524102 20 Cd 9.442528 6.093440 9.584907 7.673002 10.419116 21 Te 8.358202 2.890710 7.714080 5.707795 9.538703 22 Te 10.512686 2.892970 10.244592 7.392108 11.708711 23 Te 7.772301 7.424986 6.749853 2.940887 8.560819 24 Te 6.408783 5.885078 5.085047 2.937139 7.378186 25 Cd 8.757177 4.328939 8.859584 7.700264 9.858035 26 Cd 5.972466 4.247971 5.713928 6.018001 7.123954 27 Cd 3.597811 6.168705 2.477458 4.214820 4.691410 28 Cd 5.508600 7.568761 4.871299 3.989356 6.231609 29 Cd 11.192126 4.567175 11.068687 7.971689 12.327915 30 Cd 8.724038 7.835971 8.095208 4.577321 9.494968 31 Te 10.578170 6.394901 10.841068 9.393499 11.578218 32 Te 7.339270 9.262382 7.126922 6.268959 7.842206 33 Cd 6.748620 4.578114 5.758862 4.484751 7.845952 34 Te 4.719656 6.375228 4.155888 6.320348 5.697320 11 12 13 14 15 11 Te 0.000000 12 Te 5.300477 0.000000 13 H 6.377994 4.091728 0.000000 14 Te 4.818457 4.916970 3.634955 0.000000 15 H 6.653769 4.902733 1.788077 4.947284 0.000000 16 Te 5.298547 7.486494 9.853386 7.234059 10.836750 17 H 8.528351 7.485280 3.533871 4.676072 4.061169 18 Te 5.249872 8.905927 9.386897 5.987332 10.293255 19 Cd 2.893464 7.213473 7.248378 4.439858 7.807055 20 Cd 2.878732 5.488909 7.980069 6.137580 8.621308 21 Te 8.904728 5.308961 6.612870 6.065203 8.278536 22 Te 7.475252 5.271006 8.528782 7.275840 9.834289 23 Te 7.873279 9.375072 7.865046 4.640596 9.072399 24 Te 9.175647 7.764372 6.039807 4.480649 7.685058 25 Cd 5.475562 2.880559 6.718146 6.203697 7.654537 26 Cd 7.219013 2.890808 3.977993 4.633817 5.490288 27 Cd 7.527201 5.717800 3.108264 2.933293 4.723326 28 Cd 5.817567 7.701769 5.777327 2.914776 6.632273 29 Cd 6.133355 6.127088 9.380999 7.568470 10.436044 30 Cd 6.324658 9.377290 8.619948 5.143640 9.559638 31 Te 5.116653 5.124822 8.745209 7.828468 9.343073 32 Te 5.312150 9.017629 7.658367 5.015568 8.057123 33 Cd 9.222790 6.242274 5.589618 5.090532 7.348494 34 Te 8.897893 5.190281 3.513707 5.113422 5.013490 16 17 18 19 20 16 Te 0.000000 17 H 11.895973 0.000000 18 Te 4.428931 10.168843 0.000000 19 Cd 5.394705 8.281159 2.960403 0.000000 20 Cd 2.946021 10.466415 5.265858 4.452767 0.000000 21 Te 8.436766 8.447304 9.704196 9.399261 8.266199 22 Te 5.289132 11.145677 8.433403 8.509508 5.515170 23 Te 8.565257 6.892505 5.348995 5.643855 8.839614 24 Te 9.951095 5.303214 8.628691 8.282272 9.820163 25 Cd 5.510866 9.833363 8.241643 7.326373 4.105827 26 Cd 8.485980 6.590616 9.438363 8.246644 7.311942 27 Cd 9.719615 3.080804 8.668694 7.334874 8.713630 28 Cd 8.273669 5.156015 5.327858 4.016267 7.569965 29 Cd 2.865669 11.977577 6.885271 7.175489 3.486756 30 Cd 6.908089 8.419713 2.851478 3.574723 7.250866 31 Te 4.548609 11.803500 8.007983 7.241174 2.900667 32 Te 8.107088 7.407989 4.501422 2.916110 7.335951 33 Cd 9.716787 6.277296 9.686783 9.167089 9.387015 34 Te 10.828889 4.763529 10.809256 9.449155 9.654462 21 22 23 24 25 21 Te 0.000000 22 Te 4.476623 0.000000 23 Te 8.616115 9.942349 0.000000 24 Te 5.376555 8.648179 4.711046 0.000000 25 Cd 5.371360 2.945579 9.921313 8.839574 0.000000 26 Cd 2.939381 5.300378 8.509731 5.630458 4.426913 27 Cd 5.479504 8.373595 5.722176 2.968015 7.581333 28 Cd 8.586655 9.666681 2.922537 5.353492 8.784061 29 Cd 6.922594 2.869704 9.914905 9.952774 3.476247 30 Cd 9.727808 9.760380 2.894624 7.078912 9.479923 31 Te 8.089810 4.561101 11.130991 11.093047 2.891131 32 Te 10.792533 10.876505 4.673529 8.132938 9.748196 33 Cd 2.863330 6.937283 7.072399 2.878476 7.250824 34 Te 4.501279 8.045641 8.406623 4.640736 7.267983 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.119214 0.000000 28 Cd 7.495597 4.676499 0.000000 29 Cd 7.119198 9.516401 9.459384 0.000000 30 Cd 9.352125 7.359031 3.309541 8.901379 0.000000 31 Te 7.214402 9.844333 9.883523 2.975837 9.931936 32 Te 9.566023 7.331687 2.842243 9.909276 3.038739 33 Cd 3.529487 3.399623 7.154463 8.892434 8.871312 34 Te 2.901912 2.871307 7.438244 9.844987 9.948033 31 32 33 34 31 Te 0.000000 32 Te 10.041587 0.000000 33 Cd 9.901721 9.779792 0.000000 34 Te 9.953844 9.937045 3.015465 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.439972 -0.245254 3.020861 2 16 0 -1.926936 0.285702 4.355561 3 52 0 0.057381 0.206296 -3.471341 4 6 0 -2.960778 -1.320807 4.503008 5 48 0 1.830697 2.125349 -2.246358 6 6 0 -4.430078 -0.997504 4.468748 7 48 0 1.016444 -2.331207 -2.498172 8 8 0 -4.975977 -0.944390 3.142366 9 48 0 -2.598149 0.626579 -2.309324 10 8 0 -5.174202 -0.779766 5.422458 11 52 0 2.098980 2.151585 3.087090 12 52 0 1.163994 -3.057675 2.796458 13 1 0 -2.686695 -2.018346 3.709819 14 52 0 -1.911126 0.378216 1.089155 15 1 0 -2.728107 -1.754347 5.477815 16 52 0 4.635792 1.943819 -1.560062 17 1 0 -5.932717 -0.713615 3.210561 18 52 0 1.272844 4.818789 -1.358658 19 48 0 0.633221 4.002174 1.414067 20 48 0 4.156634 1.283325 1.270697 21 52 0 -0.558925 -4.692493 -1.951593 22 52 0 3.677467 -3.250622 -1.832659 23 52 0 -3.812929 3.285451 -1.987573 24 52 0 -4.754291 -1.330136 -1.923180 25 48 0 3.443335 -2.754647 1.061409 26 48 0 -0.768846 -4.109482 0.921731 27 48 0 -4.051999 -1.621862 0.945756 28 48 0 -3.209670 2.977263 0.855370 29 48 0 5.167015 -0.859010 -1.288013 30 48 0 -1.572554 4.955599 -1.232475 31 52 0 5.756083 -1.111464 1.617993 32 52 0 -1.930202 5.348759 1.759422 33 48 0 -3.236946 -3.751416 -1.575777 34 52 0 -3.622651 -4.433939 1.335997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0117328 0.0113433 0.0083600 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3335.9305750964 Hartrees. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12285 LenP2D= 30695. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.141711055 A.U. after 10 cycles Convg = 0.5567D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12285 LenP2D= 30695. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000031604 -0.000016676 -0.000028956 2 16 0.000013366 -0.000034224 -0.000041226 3 52 -0.000002290 0.000003038 0.000011364 4 6 -0.000052518 -0.000032313 -0.000001106 5 48 -0.000003898 0.000001435 0.000000412 6 6 0.000137200 0.000126010 -0.000209071 7 48 -0.000015815 0.000032367 0.000005408 8 8 -0.000054174 -0.000031019 0.000101619 9 48 -0.000000749 -0.000092929 -0.000016070 10 8 -0.000015494 -0.000007464 0.000085481 11 52 -0.000019287 -0.000029663 0.000009719 12 52 -0.000024028 -0.000009159 0.000062380 13 1 0.000014298 0.000014254 -0.000017148 14 52 0.000008870 0.000095275 0.000032439 15 1 0.000004069 0.000024104 0.000026683 16 52 0.000000176 -0.000031456 0.000009982 17 1 -0.000014697 0.000000485 0.000039205 18 52 0.000027076 -0.000010954 0.000021567 19 48 -0.000001523 -0.000022031 0.000008228 20 48 -0.000015696 0.000022548 -0.000004807 21 52 0.000015276 -0.000015253 0.000071217 22 52 -0.000024292 -0.000023981 0.000012566 23 52 -0.000016987 0.000006395 0.000022336 24 52 0.000039209 0.000106138 -0.000024149 25 48 0.000029886 -0.000009677 -0.000023142 26 48 -0.000033932 -0.000020470 -0.000097113 27 48 -0.000064142 -0.000106014 0.000011192 28 48 0.000036858 0.000054943 -0.000006040 29 48 0.000001524 0.000029424 -0.000010876 30 48 0.000022901 0.000005596 -0.000035143 31 52 -0.000004173 -0.000002886 0.000008205 32 52 0.000003442 -0.000002151 -0.000002269 33 48 -0.000016576 -0.000042434 -0.000012176 34 52 -0.000005486 0.000018739 -0.000010708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209071 RMS 0.000044535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000365739 RMS 0.000035976 Search for a local minimum. Step number 78 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 69 71 72 73 74 75 76 77 78 DE= -4.04D-06 DEPred=-2.45D-06 R= 1.65D+00 SS= 1.41D+00 RLast= 1.56D-02 DXNew= 6.8288D-01 4.6919D-02 Trust test= 1.65D+00 RLast= 1.56D-02 DXMaxT set to 4.06D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 -1 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 1 0 0 1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00170 0.00303 0.00389 0.00623 0.00895 Eigenvalues --- 0.00935 0.01014 0.01145 0.01279 0.01291 Eigenvalues --- 0.01467 0.01626 0.01731 0.01824 0.01871 Eigenvalues --- 0.02078 0.02214 0.02586 0.02730 0.02844 Eigenvalues --- 0.03387 0.03635 0.04026 0.04369 0.04596 Eigenvalues --- 0.04701 0.04754 0.05177 0.05382 0.05693 Eigenvalues --- 0.06004 0.06086 0.06166 0.06285 0.06337 Eigenvalues --- 0.06395 0.06509 0.06632 0.06783 0.06849 Eigenvalues --- 0.06978 0.07068 0.07154 0.07183 0.07279 Eigenvalues --- 0.07353 0.07422 0.07585 0.07632 0.07677 Eigenvalues --- 0.07722 0.07746 0.07858 0.08018 0.08111 Eigenvalues --- 0.08143 0.08293 0.08356 0.08401 0.08685 Eigenvalues --- 0.08915 0.08976 0.09035 0.09257 0.09415 Eigenvalues --- 0.09737 0.10289 0.10707 0.11060 0.11589 Eigenvalues --- 0.11960 0.12641 0.13045 0.13337 0.13585 Eigenvalues --- 0.14253 0.14338 0.15050 0.15272 0.15752 Eigenvalues --- 0.16591 0.17114 0.19313 0.20251 0.20561 Eigenvalues --- 0.25488 0.25668 0.27965 0.30574 0.33432 Eigenvalues --- 0.37366 0.38307 0.43698 0.55523 0.85203 Eigenvalues --- 1.96105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-6.66736957D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45607 -0.24025 -0.48550 0.31548 -0.04580 Iteration 1 RMS(Cart)= 0.00121340 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.23205 -0.00003 -0.00101 0.00011 -0.00090 5.23115 R2 12.31936 0.00001 0.00322 0.00061 0.00383 12.32318 R3 5.50995 -0.00001 0.00000 0.00022 0.00022 5.51016 R4 5.50435 -0.00001 0.00000 0.00025 0.00025 5.50461 R5 5.86968 -0.00003 -0.00209 -0.00060 -0.00269 5.86699 R6 3.62091 0.00000 -0.00047 0.00017 -0.00029 3.62061 R7 5.45342 0.00000 -0.00013 0.00018 0.00005 5.45347 R8 5.44614 0.00001 -0.00008 0.00030 0.00022 5.44636 R9 5.53492 0.00001 0.00063 -0.00011 0.00052 5.53544 R10 2.84373 -0.00010 0.00002 -0.00024 -0.00023 2.84351 R11 2.06217 -0.00001 -0.00003 0.00001 -0.00002 2.06215 R12 2.06347 -0.00001 -0.00006 0.00001 -0.00005 2.06342 R13 5.46798 -0.00001 0.00010 -0.00003 0.00007 5.46804 R14 5.46187 0.00002 -0.00026 0.00032 0.00005 5.46193 R15 2.71234 0.00016 0.00039 0.00016 0.00056 2.71290 R16 2.32267 -0.00007 -0.00007 -0.00011 -0.00018 2.32249 R17 5.46265 -0.00001 -0.00012 -0.00003 -0.00015 5.46250 R18 5.46692 -0.00002 0.00006 -0.00009 -0.00003 5.46689 R19 1.86429 -0.00001 -0.00009 0.00003 -0.00006 1.86423 R20 5.55747 -0.00003 -0.00122 -0.00014 -0.00136 5.55611 R21 5.55039 -0.00002 0.00002 0.00020 0.00022 5.55061 R22 5.46786 0.00000 -0.00027 -0.00003 -0.00030 5.46756 R23 5.44002 0.00000 0.00003 0.00002 0.00005 5.44007 R24 5.44347 0.00000 -0.00017 -0.00015 -0.00031 5.44315 R25 5.46283 0.00003 -0.00013 0.00005 -0.00008 5.46275 R26 5.54312 0.00006 0.00041 0.00075 0.00116 5.54428 R27 5.50813 0.00001 0.00017 0.00012 0.00029 5.50841 R28 5.56717 0.00001 0.00002 0.00018 0.00020 5.56738 R29 5.41533 0.00002 0.00027 0.00015 0.00042 5.41575 R30 5.59435 -0.00001 0.00061 0.00010 0.00071 5.59506 R31 5.38851 0.00000 -0.00024 0.00009 -0.00015 5.38837 R32 5.51065 -0.00002 -0.00078 -0.00002 -0.00079 5.50986 R33 5.48147 0.00000 -0.00051 0.00009 -0.00042 5.48105 R34 5.55462 0.00007 0.00098 0.00049 0.00147 5.55610 R35 5.41091 0.00001 -0.00002 -0.00004 -0.00006 5.41085 R36 5.56634 0.00001 0.00026 0.00018 0.00044 5.56678 R37 5.42296 0.00001 0.00032 0.00000 0.00032 5.42328 R38 5.52279 0.00003 -0.00009 0.00027 0.00018 5.52298 R39 5.47005 0.00002 0.00024 0.00023 0.00047 5.47052 R40 5.60873 -0.00006 -0.00161 -0.00061 -0.00222 5.60651 R41 5.43953 -0.00004 -0.00009 -0.00015 -0.00023 5.43930 R42 5.46345 0.00000 -0.00059 0.00011 -0.00048 5.46297 R43 5.48382 0.00000 -0.00039 0.00001 -0.00038 5.48344 R44 5.42598 0.00002 0.00188 -0.00021 0.00167 5.42765 R45 5.37106 0.00001 -0.00012 0.00001 -0.00011 5.37095 A1 2.00053 -0.00001 0.00000 -0.00048 -0.00047 2.00005 A2 1.89423 0.00003 0.00037 0.00017 0.00055 1.89478 A3 2.02061 -0.00005 -0.00042 0.00009 -0.00033 2.02028 A4 1.17474 0.00000 0.00021 0.00051 0.00072 1.17547 A5 1.56987 -0.00001 -0.00030 0.00011 -0.00020 1.56967 A6 1.57554 0.00000 -0.00041 -0.00018 -0.00059 1.57495 A7 0.82621 -0.00001 -0.00021 -0.00098 -0.00119 0.82502 A8 2.28370 0.00003 0.00042 -0.00004 0.00037 2.28407 A9 1.85439 0.00000 -0.00023 0.00025 0.00002 1.85441 A10 1.91139 -0.00003 -0.00069 -0.00084 -0.00154 1.90985 A11 1.91513 -0.00037 -0.00047 -0.00041 -0.00087 1.91425 A12 1.14535 0.00000 -0.00037 0.00005 -0.00032 1.14502 A13 1.14088 -0.00001 -0.00028 0.00019 -0.00010 1.14078 A14 1.23243 0.00001 -0.00029 0.00040 0.00011 1.23254 A15 1.81077 0.00001 -0.00042 0.00032 -0.00010 1.81068 A16 1.86847 -0.00001 -0.00038 0.00012 -0.00026 1.86821 A17 1.86930 0.00001 -0.00025 0.00027 0.00001 1.86931 A18 1.92296 0.00003 -0.00008 -0.00007 -0.00015 1.92281 A19 1.92248 -0.00001 0.00011 -0.00017 -0.00005 1.92243 A20 1.86149 -0.00002 0.00004 0.00019 0.00022 1.86171 A21 1.94552 -0.00006 -0.00006 -0.00007 -0.00013 1.94538 A22 1.88985 0.00009 0.00015 0.00009 0.00023 1.89009 A23 1.91940 -0.00002 -0.00015 0.00005 -0.00010 1.91929 A24 2.28454 -0.00001 0.00011 -0.00019 -0.00008 2.28447 A25 2.25424 0.00002 0.00009 0.00008 0.00017 2.25441 A26 1.74439 0.00000 -0.00021 0.00011 -0.00009 1.74430 A27 1.98269 -0.00017 -0.00013 -0.00008 -0.00021 1.98247 A28 2.22877 0.00014 0.00020 0.00021 0.00042 2.22919 A29 2.07172 0.00003 -0.00008 -0.00013 -0.00021 2.07151 A30 2.21643 -0.00001 0.00008 0.00000 0.00008 2.21651 A31 2.29642 0.00000 0.00020 -0.00020 0.00000 2.29642 A32 1.77030 0.00001 -0.00028 0.00020 -0.00008 1.77022 A33 1.88980 0.00008 -0.00032 0.00029 -0.00003 1.88978 A34 2.15034 0.00000 0.00011 0.00044 0.00055 2.15089 A35 2.24226 -0.00003 -0.00030 -0.00007 -0.00038 2.24188 A36 1.85949 0.00002 0.00021 -0.00009 0.00012 1.85961 A37 1.79711 0.00003 0.00058 -0.00032 0.00026 1.79737 A38 1.71573 -0.00001 -0.00015 -0.00014 -0.00029 1.71545 A39 1.76212 0.00000 -0.00009 -0.00016 -0.00025 1.76187 A40 1.71279 -0.00002 -0.00003 0.00001 -0.00002 1.71277 A41 1.80809 0.00000 0.00027 0.00010 0.00037 1.80846 A42 1.74845 0.00004 0.00032 0.00003 0.00035 1.74880 A43 2.03307 0.00004 0.00104 0.00050 0.00155 2.03462 A44 2.17254 -0.00003 -0.00028 -0.00100 -0.00128 2.17126 A45 1.85347 -0.00002 -0.00079 -0.00122 -0.00201 1.85145 A46 1.65519 0.00000 -0.00017 0.00015 -0.00002 1.65517 A47 1.83753 0.00002 0.00012 0.00007 0.00019 1.83773 A48 1.28664 -0.00001 -0.00011 -0.00005 -0.00016 1.28648 A49 1.64316 -0.00001 0.00000 -0.00011 -0.00011 1.64305 A50 1.82441 -0.00001 -0.00013 0.00003 -0.00010 1.82430 A51 1.32450 -0.00002 -0.00042 -0.00001 -0.00043 1.32408 A52 2.22500 0.00001 -0.00001 0.00033 0.00032 2.22532 A53 2.30793 -0.00002 -0.00036 -0.00045 -0.00080 2.30713 A54 1.74515 0.00002 0.00032 0.00013 0.00044 1.74559 A55 2.28487 -0.00001 0.00007 0.00003 0.00010 2.28497 A56 2.17438 0.00000 -0.00012 0.00004 -0.00008 2.17430 A57 1.78284 0.00001 0.00015 0.00003 0.00018 1.78302 A58 1.63257 0.00002 -0.00008 -0.00008 -0.00017 1.63240 A59 1.84009 0.00002 0.00011 0.00000 0.00011 1.84020 A60 1.30748 -0.00001 -0.00036 -0.00012 -0.00048 1.30700 A61 1.67036 0.00000 0.00008 0.00008 0.00016 1.67052 A62 1.82993 0.00001 0.00009 0.00009 0.00018 1.83011 A63 1.28122 0.00000 -0.00018 -0.00009 -0.00027 1.28095 A64 1.49655 -0.00002 0.00008 -0.00018 -0.00009 1.49646 A65 1.80338 0.00002 0.00009 0.00006 0.00015 1.80353 A66 1.21037 0.00000 -0.00008 -0.00012 -0.00020 1.21017 A67 1.58966 0.00002 0.00011 0.00007 0.00018 1.58984 A68 1.76123 0.00004 0.00043 0.00013 0.00056 1.76179 A69 1.24077 0.00001 0.00081 -0.00020 0.00061 1.24138 A70 2.26137 -0.00001 -0.00030 -0.00002 -0.00032 2.26105 A71 2.18562 0.00002 0.00003 0.00005 0.00009 2.18571 A72 1.79390 -0.00001 0.00026 0.00003 0.00029 1.79420 A73 2.28943 -0.00005 -0.00036 0.00009 -0.00027 2.28916 A74 2.22136 0.00004 0.00029 -0.00015 0.00015 2.22151 A75 1.75952 0.00001 0.00013 0.00005 0.00018 1.75970 A76 1.72433 -0.00001 0.00064 -0.00002 0.00062 1.72496 A77 2.15557 -0.00003 -0.00092 -0.00103 -0.00196 2.15361 A78 1.83695 0.00001 -0.00068 0.00034 -0.00035 1.83660 A79 1.83798 0.00002 0.00035 0.00003 0.00038 1.83835 A80 2.11523 0.00004 0.00057 0.00029 0.00086 2.11609 A81 1.89057 -0.00002 -0.00017 -0.00005 -0.00022 1.89035 A82 2.34744 -0.00002 -0.00045 0.00006 -0.00039 2.34704 A83 2.39367 -0.00002 -0.00008 -0.00001 -0.00009 2.39357 A84 1.57588 -0.00001 0.00002 -0.00016 -0.00014 1.57574 A85 1.54355 -0.00002 -0.00034 -0.00022 -0.00056 1.54299 A86 2.42438 -0.00004 -0.00040 0.00000 -0.00040 2.42398 A87 1.58895 -0.00001 -0.00011 0.00019 0.00007 1.58902 D1 1.52685 0.00004 0.00009 0.00036 0.00046 1.52730 D2 -3.03240 0.00004 -0.00007 0.00039 0.00031 -3.03208 D3 -0.27302 0.00007 0.00084 0.00083 0.00167 -0.27135 D4 1.49931 0.00005 0.00026 0.00003 0.00030 1.49961 D5 2.02745 0.00003 0.00051 -0.00006 0.00045 2.02790 D6 -2.16730 0.00004 0.00046 0.00019 0.00065 -2.16665 D7 -0.06789 0.00005 0.00053 0.00012 0.00065 -0.06724 D8 0.09995 0.00001 0.00024 -0.00022 0.00002 0.09996 D9 2.18839 0.00001 0.00019 0.00002 0.00021 2.18860 D10 -1.99539 0.00002 0.00026 -0.00005 0.00022 -1.99518 D11 -2.18376 -0.00002 -0.00018 -0.00018 -0.00035 -2.18411 D12 -0.09531 -0.00001 -0.00023 0.00007 -0.00016 -0.09547 D13 2.00409 -0.00001 -0.00015 0.00000 -0.00015 2.00394 D14 2.06200 0.00002 0.00030 0.00040 0.00070 2.06270 D15 -2.13275 0.00003 0.00025 0.00064 0.00090 -2.13185 D16 -0.03334 0.00003 0.00033 0.00057 0.00090 -0.03244 D17 -1.18429 0.00000 -0.00007 0.00037 0.00030 -1.18399 D18 -2.98800 -0.00001 -0.00006 0.00063 0.00058 -2.98742 D19 0.84110 -0.00001 -0.00011 -0.00008 -0.00019 0.84091 D20 -0.96261 -0.00001 -0.00010 0.00019 0.00009 -0.96252 D21 2.41737 -0.00002 -0.00092 -0.00022 -0.00114 2.41623 D22 0.61366 -0.00002 -0.00090 0.00004 -0.00086 0.61280 D23 0.05432 0.00001 0.00018 0.00101 0.00119 0.05551 D24 -1.74939 0.00000 0.00019 0.00128 0.00147 -1.74792 D25 3.02221 -0.00001 0.00000 -0.00060 -0.00059 3.02162 D26 1.23140 -0.00004 -0.00037 -0.00066 -0.00103 1.23038 D27 0.96784 0.00001 0.00033 0.00003 0.00036 0.96820 D28 -0.82296 -0.00002 -0.00005 -0.00003 -0.00008 -0.82304 D29 -0.60583 0.00003 0.00108 0.00004 0.00113 -0.60470 D30 -2.39664 -0.00001 0.00071 -0.00002 0.00069 -2.39595 D31 1.73874 0.00001 0.00013 -0.00086 -0.00072 1.73801 D32 -0.05207 -0.00002 -0.00024 -0.00092 -0.00116 -0.05323 D33 -1.20215 0.00006 0.00086 0.00141 0.00226 -1.19989 D34 1.17274 0.00004 0.00054 -0.00156 -0.00101 1.17172 D35 1.97348 0.00005 0.00065 0.00185 0.00250 1.97599 D36 -1.93481 0.00002 0.00033 -0.00111 -0.00077 -1.93559 D37 -3.01218 0.00003 0.00032 0.00120 0.00152 -3.01066 D38 -0.63729 0.00000 0.00000 -0.00176 -0.00176 -0.63905 D39 0.72815 0.00002 0.00066 0.00188 0.00254 0.73069 D40 3.10304 0.00000 0.00034 -0.00108 -0.00074 3.10230 D41 -2.58140 0.00015 -0.00018 -0.00090 -0.00109 -2.58248 D42 -0.42798 0.00009 -0.00024 -0.00115 -0.00139 -0.42937 D43 1.65440 0.00005 -0.00034 -0.00108 -0.00141 1.65299 D44 1.53122 -0.00001 0.00038 -0.00024 0.00014 1.53136 D45 -1.61419 -0.00001 -0.00069 0.00023 -0.00046 -1.61466 D46 0.58157 0.00000 0.00066 -0.00027 0.00039 0.58197 D47 -2.56384 0.00000 -0.00040 0.00019 -0.00021 -2.56406 D48 2.55492 0.00000 0.00004 0.00022 0.00026 2.55518 D49 -0.59050 0.00000 -0.00102 0.00068 -0.00034 -0.59084 D50 1.62301 0.00000 0.00051 -0.00012 0.00039 1.62341 D51 -1.52887 0.00001 -0.00016 0.00034 0.00018 -1.52869 D52 2.57552 0.00000 0.00017 -0.00017 0.00000 2.57552 D53 -0.57636 0.00000 -0.00051 0.00029 -0.00022 -0.57658 D54 0.60277 0.00000 0.00088 -0.00055 0.00033 0.60310 D55 -2.54911 0.00001 0.00020 -0.00009 0.00012 -2.54899 D56 1.77454 -0.00001 -0.00015 -0.00081 -0.00096 1.77358 D57 -1.66916 0.00001 -0.00002 0.00048 0.00046 -1.66870 D58 0.80494 -0.00002 0.00025 -0.00104 -0.00080 0.80414 D59 -2.63876 -0.00001 0.00037 0.00025 0.00062 -2.63814 D60 2.73814 -0.00002 -0.00051 -0.00051 -0.00102 2.73711 D61 -0.70557 0.00000 -0.00039 0.00078 0.00040 -0.70517 D62 1.53007 -0.00001 -0.00197 0.00008 -0.00189 1.52818 D63 -1.60703 -0.00002 -0.00194 0.00014 -0.00181 -1.60884 D64 -0.60986 0.00003 -0.00202 0.00039 -0.00163 -0.61148 D65 2.53622 0.00001 -0.00199 0.00045 -0.00154 2.53468 D66 -2.72340 0.00003 -0.00189 0.00032 -0.00157 -2.72497 D67 0.42268 0.00002 -0.00186 0.00038 -0.00148 0.42120 D68 -1.70885 0.00001 -0.00055 0.00026 -0.00030 -1.70915 D69 -0.40994 0.00000 -0.00071 0.00024 -0.00046 -0.41041 D70 1.43575 0.00001 0.00029 -0.00011 0.00018 1.43593 D71 2.73466 0.00000 0.00013 -0.00012 0.00001 2.73467 D72 1.61699 -0.00001 0.00075 -0.00007 0.00068 1.61767 D73 0.28211 0.00002 0.00119 -0.00004 0.00115 0.28326 D74 -1.52754 -0.00001 -0.00007 0.00028 0.00022 -1.52732 D75 -2.86241 0.00002 0.00037 0.00032 0.00068 -2.86173 D76 -3.12531 -0.00001 0.00075 -0.00097 -0.00021 -3.12553 D77 0.01224 0.00000 0.00073 -0.00102 -0.00029 0.01195 D78 -1.68966 0.00001 -0.00021 0.00019 -0.00002 -1.68968 D79 -0.37512 0.00000 -0.00060 0.00004 -0.00057 -0.37569 D80 1.45978 0.00001 0.00031 -0.00017 0.00014 1.45992 D81 2.77432 0.00000 -0.00009 -0.00031 -0.00040 2.77392 D82 1.69349 0.00000 0.00024 -0.00035 -0.00011 1.69339 D83 0.39650 0.00000 0.00040 -0.00027 0.00013 0.39663 D84 -1.45648 0.00000 -0.00031 0.00003 -0.00028 -1.45676 D85 -2.75347 0.00000 -0.00014 0.00010 -0.00004 -2.75352 D86 -1.84292 0.00001 0.00019 0.00097 0.00116 -1.84177 D87 -0.66306 0.00001 0.00011 0.00078 0.00090 -0.66217 D88 1.54413 0.00001 0.00017 -0.00007 0.00010 1.54423 D89 2.72399 0.00000 0.00009 -0.00025 -0.00016 2.72382 D90 1.75467 0.00001 0.00080 -0.00051 0.00030 1.75497 D91 0.51643 0.00000 -0.00003 -0.00031 -0.00034 0.51609 D92 -1.64963 0.00003 0.00092 0.00069 0.00161 -1.64802 D93 -2.88787 0.00001 0.00008 0.00089 0.00098 -2.88690 D94 -1.82153 0.00000 0.00038 -0.00025 0.00013 -1.82140 D95 1.18918 0.00000 -0.00031 -0.00004 -0.00034 1.18883 D96 -0.05391 0.00000 0.00034 -0.00052 -0.00018 -0.05408 D97 2.95681 0.00000 -0.00035 -0.00030 -0.00065 2.95615 D98 1.78702 0.00002 0.00057 0.00007 0.00064 1.78765 D99 -0.99413 0.00001 0.00011 -0.00032 -0.00021 -0.99434 D100 -0.04603 -0.00001 0.00003 0.00046 0.00048 -0.04554 D101 -2.82717 -0.00001 -0.00044 0.00007 -0.00037 -2.82754 D102 -1.79261 -0.00002 -0.00060 -0.00025 -0.00085 -1.79346 D103 0.98601 -0.00001 -0.00056 0.00001 -0.00055 0.98546 D104 0.04839 -0.00001 -0.00026 -0.00014 -0.00040 0.04799 D105 2.82701 0.00000 -0.00023 0.00012 -0.00010 2.82691 D106 1.74917 -0.00001 0.00051 0.00018 0.00069 1.74986 D107 -1.18666 0.00000 -0.00007 0.00025 0.00018 -1.18648 D108 -0.01416 0.00000 0.00040 0.00013 0.00053 -0.01364 D109 -2.94999 0.00001 -0.00019 0.00020 0.00002 -2.94997 D110 -2.54512 0.00000 0.00022 -0.00136 -0.00113 -2.54625 D111 -0.53907 -0.00001 -0.00059 -0.00143 -0.00202 -0.54109 D112 1.23442 0.00003 0.00044 0.00117 0.00161 1.23602 D113 -3.04273 0.00002 -0.00037 0.00109 0.00072 -3.04201 D114 2.49151 0.00001 0.00042 0.00156 0.00199 2.49349 D115 0.34226 -0.00001 -0.00007 0.00138 0.00132 0.34358 D116 -1.35322 0.00001 0.00080 -0.00053 0.00026 -1.35296 D117 2.78072 0.00000 0.00031 -0.00071 -0.00041 2.78031 D118 -0.60953 0.00000 -0.00030 -0.00022 -0.00052 -0.61005 D119 2.23048 0.00001 0.00005 0.00011 0.00015 2.23063 D120 -2.43391 -0.00001 -0.00047 -0.00025 -0.00072 -2.43463 D121 0.40610 -0.00001 -0.00012 0.00007 -0.00005 0.40605 D122 0.14657 0.00001 0.00032 -0.00005 0.00027 0.14684 D123 1.72859 0.00000 0.00007 0.00008 0.00015 1.72875 D124 0.78441 0.00001 -0.00026 0.00026 0.00000 0.78440 D125 -2.25891 0.00001 0.00029 0.00014 0.00043 -2.25848 D126 2.59876 0.00001 -0.00040 0.00032 -0.00009 2.59868 D127 -0.44456 0.00001 0.00015 0.00020 0.00035 -0.44421 D128 -0.13525 -0.00003 -0.00048 -0.00028 -0.00077 -0.13601 D129 -1.71790 -0.00001 -0.00041 -0.00015 -0.00057 -1.71847 D130 -1.43066 0.00001 0.00051 -0.00042 0.00009 -1.43058 D131 1.60558 0.00002 -0.00005 -0.00022 -0.00028 1.60530 D132 1.22148 0.00000 0.00046 0.00029 0.00075 1.22223 D133 -1.64398 -0.00001 0.00010 -0.00001 0.00010 -1.64388 D134 -0.68959 0.00001 -0.00051 0.00003 -0.00047 -0.69006 D135 2.28571 0.00000 0.00000 -0.00004 -0.00004 2.28567 D136 -2.52279 -0.00001 -0.00064 0.00001 -0.00063 -2.52342 D137 0.45251 -0.00001 -0.00013 -0.00007 -0.00020 0.45231 D138 0.18173 -0.00001 -0.00029 0.00075 0.00046 0.18218 D139 1.74445 0.00001 -0.00051 0.00063 0.00011 1.74456 D140 0.63143 0.00001 0.00026 -0.00001 0.00025 0.63168 D141 -2.20819 0.00000 0.00024 -0.00023 0.00001 -2.20818 D142 2.44350 0.00002 0.00033 0.00006 0.00039 2.44389 D143 -0.39611 0.00001 0.00031 -0.00016 0.00014 -0.39597 D144 -0.13921 0.00000 -0.00019 0.00006 -0.00013 -0.13935 D145 -1.73833 -0.00001 -0.00021 0.00002 -0.00018 -1.73851 D146 0.00733 -0.00001 -0.00027 0.00024 -0.00004 0.00729 D147 2.29403 0.00004 0.00056 0.00059 0.00115 2.29518 D148 -1.84209 -0.00003 -0.00036 0.00008 -0.00028 -1.84237 D149 0.44461 0.00002 0.00047 0.00043 0.00090 0.44552 D150 0.31435 0.00002 -0.00003 -0.00012 -0.00015 0.31420 D151 1.71357 -0.00001 -0.00001 -0.00038 -0.00038 1.71319 D152 0.05642 -0.00005 -0.00112 -0.00114 -0.00226 0.05417 D153 -2.18459 -0.00002 -0.00011 -0.00011 -0.00022 -2.18481 D154 1.82210 -0.00002 -0.00074 -0.00101 -0.00175 1.82035 D155 -0.41891 0.00001 0.00027 0.00001 0.00028 -0.41862 D156 -0.23584 0.00001 0.00047 -0.00064 -0.00017 -0.23601 D157 -1.76089 0.00000 0.00033 -0.00063 -0.00030 -1.76119 D158 -1.22055 -0.00001 -0.00019 -0.00005 -0.00025 -1.22080 D159 1.63656 -0.00001 -0.00026 0.00014 -0.00011 1.63644 D160 1.34360 0.00001 0.00002 0.00038 0.00040 1.34399 D161 -1.64078 0.00002 -0.00037 0.00043 0.00005 -1.64073 D162 -0.29770 0.00000 0.00008 0.00015 0.00023 -0.29747 D163 1.65273 -0.00001 -0.00015 -0.00017 -0.00032 1.65241 D164 0.42291 0.00002 0.00034 -0.00025 0.00009 0.42300 D165 -1.70132 -0.00002 -0.00042 -0.00048 -0.00090 -1.70221 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.006963 0.001800 NO RMS Displacement 0.001213 0.001200 NO Predicted change in Energy=-1.106279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.822994 1.366611 0.390939 2 16 0 0.979265 -0.364062 -1.597992 3 52 0 0.281041 -0.499347 6.446180 4 6 0 -0.806947 0.083179 -2.127397 5 48 0 3.116190 -0.383509 5.920202 6 6 0 -1.549902 -1.156664 -2.545711 7 48 0 -0.657486 2.127892 5.722838 8 8 0 -2.197732 -1.832784 -1.457529 9 48 0 -0.872172 -2.385464 4.524454 10 8 0 -1.648430 -1.628849 -3.676108 11 52 0 4.636090 0.839346 0.948328 12 52 0 0.235950 3.787007 0.719630 13 1 0 -1.320617 0.601902 -1.316300 14 52 0 0.245596 -1.062304 1.509513 15 1 0 -0.721140 0.740479 -2.995080 16 52 0 4.996752 1.803998 6.146069 17 1 0 -2.645003 -2.636193 -1.814849 18 52 0 4.891340 -2.475810 5.011845 19 48 0 4.578735 -1.792946 2.147897 20 48 0 4.914393 2.498710 3.284204 21 52 0 -3.238409 2.808645 4.613267 22 52 0 0.597372 4.728972 5.892832 23 52 0 0.306710 -5.015109 3.941550 24 52 0 -3.585282 -2.417054 3.399508 25 48 0 1.516487 4.794594 3.094847 26 48 0 -2.246826 2.825257 1.845410 27 48 0 -2.620138 -1.164639 0.889113 28 48 0 1.188937 -3.819072 1.425013 29 48 0 3.414791 4.184985 5.942018 30 48 0 3.154400 -4.497808 3.999399 31 52 0 4.342646 5.341188 3.361738 32 52 0 3.942535 -4.424539 1.065666 33 48 0 -4.230523 0.387586 3.450228 34 52 0 -4.246618 1.176804 0.540278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.768204 0.000000 3 Te 6.521148 8.075551 0.000000 4 C 3.860803 1.915946 8.661944 0.000000 5 Cd 5.942056 7.816013 2.885852 8.965079 0.000000 6 C 5.134905 2.814795 9.199920 1.504719 9.697518 7 Cd 5.929711 7.904640 2.882089 8.113530 4.537258 8 O 5.460696 3.502882 8.389934 2.460471 9.207012 9 Cd 6.199027 6.708072 2.929227 7.095461 4.675785 10 O 6.128983 3.580926 10.366260 2.457161 10.786178 11 Te 2.915854 4.615659 7.140373 6.297501 5.340879 12 Te 2.912912 4.811992 7.153198 4.786600 7.261882 13 H 3.658105 2.510358 8.002134 1.091242 8.545363 14 Te 3.104677 3.268394 4.968788 3.955641 5.306151 15 H 4.281329 2.462366 9.574911 1.091916 9.770911 16 Te 6.586773 8.989503 5.256747 10.251555 2.893564 17 H 6.391473 4.283097 9.020668 3.297137 9.904390 18 Te 6.747721 7.965787 5.217143 9.486183 2.890328 19 Cd 4.545747 5.387911 6.214403 7.127661 4.284370 20 Cd 4.382851 6.893224 6.360376 8.237350 4.299907 21 Te 6.747245 8.150741 5.166132 7.666598 7.230412 22 Te 6.563417 9.066272 5.267027 9.374411 5.699355 23 Te 7.458707 7.264371 5.163907 8.004054 5.767144 24 Te 7.253762 7.072826 5.282828 6.672105 7.443046 25 Cd 4.376772 6.994504 6.386201 7.407267 6.111827 26 Cd 4.561421 5.695300 6.213710 5.037404 7.460700 27 Cd 5.137784 4.447732 6.304003 3.734172 7.669907 28 Cd 5.325660 4.595608 6.087444 5.641873 5.976966 29 Cd 6.425849 9.136595 5.658403 9.988160 4.578293 30 Cd 7.013205 7.290395 5.498238 8.614832 4.540749 31 Te 5.565209 8.274124 7.753855 9.181261 6.389216 32 Te 6.203639 5.688894 7.600237 7.285104 6.370187 33 Cd 6.852941 7.293243 5.487858 6.551597 7.789066 34 Te 6.074414 5.852890 7.628162 4.488189 9.251437 6 7 8 9 10 6 C 0.000000 7 Cd 8.941678 0.000000 8 O 1.435605 8.343679 0.000000 9 Cd 7.208086 4.674675 6.151966 0.000000 10 O 1.229009 10.170312 2.294649 8.271896 0.000000 11 Te 7.379624 7.244186 7.722017 7.316353 8.183678 12 Te 6.188020 5.346305 6.499606 7.335122 7.225295 13 H 2.157911 7.233107 2.591712 6.575702 3.263802 14 Te 4.435940 5.361437 3.920055 3.477071 5.549682 15 H 2.118474 8.827857 3.341566 8.144797 2.633891 16 Te 11.277022 5.679299 11.081583 7.390906 12.345770 17 H 1.980507 9.135833 0.986506 6.587303 2.339270 18 Te 10.017305 7.244933 9.618796 5.784790 10.907175 19 Cd 7.745644 7.454608 7.676014 5.975909 8.527810 20 Cd 9.441227 6.093462 9.582703 7.673181 10.418893 21 Te 8.356177 2.890630 7.712356 5.708391 9.535886 22 Te 10.510019 2.892954 10.241927 7.392375 11.705987 23 Te 7.772976 7.424628 6.749036 2.940165 8.562595 24 Te 6.409133 5.884419 5.085025 2.937255 7.378143 25 Cd 8.754205 4.329410 8.856731 7.700824 9.855108 26 Cd 5.968529 4.248149 5.710443 6.018186 7.119291 27 Cd 3.597705 6.169089 2.476201 4.214439 4.690517 28 Cd 5.509655 7.566172 4.870721 3.988727 6.234514 29 Cd 11.190305 4.567615 11.066492 7.972348 12.326606 30 Cd 8.725375 7.835854 8.094797 4.577223 9.497974 31 Te 10.575544 6.395419 10.838254 9.394008 11.576082 32 Te 7.340839 9.261954 7.126471 6.269166 7.845966 33 Cd 6.746978 4.578211 5.757461 4.485787 7.843333 34 Te 4.716002 6.375372 4.152925 6.320624 5.692116 11 12 13 14 15 11 Te 0.000000 12 Te 5.301154 0.000000 13 H 6.377090 4.088129 0.000000 14 Te 4.817430 4.913229 3.634257 0.000000 15 H 6.652831 4.898614 1.787982 4.947319 0.000000 16 Te 5.298786 7.486240 9.850945 7.230962 10.834480 17 H 8.528120 7.482043 3.533809 4.678042 4.061540 18 Te 5.250484 8.906101 9.386487 5.987259 10.293459 19 Cd 2.893306 7.213570 7.248331 4.440435 7.807505 20 Cd 2.878759 5.488586 7.977334 6.134167 8.618585 21 Te 8.906045 5.309310 6.611157 6.062658 8.276526 22 Te 7.475864 5.270669 8.525431 7.271596 9.830643 23 Te 7.872582 9.373527 7.864095 4.641465 9.071941 24 Te 9.176240 7.763629 6.040004 4.481412 7.685316 25 Cd 5.475714 2.880393 6.714614 6.199330 7.650492 26 Cd 7.219635 2.890765 3.974617 4.630132 5.486744 27 Cd 7.528101 5.718808 3.110188 2.933905 4.724682 28 Cd 5.814718 7.697934 5.775610 2.914928 6.631374 29 Cd 6.133662 6.126724 9.377939 7.564716 10.432750 30 Cd 6.323737 9.376161 8.619134 5.144255 9.559404 31 Te 5.116369 5.124564 8.741705 7.824401 9.339035 32 Te 5.310676 9.015985 7.657652 5.016870 8.057105 33 Cd 9.223904 6.241923 5.588673 5.089616 7.347264 34 Te 8.898476 5.190254 3.512673 5.112046 5.011799 16 17 18 19 20 16 Te 0.000000 17 H 11.894870 0.000000 18 Te 4.428807 10.169855 0.000000 19 Cd 5.394267 8.282319 2.960781 0.000000 20 Cd 2.946130 10.464800 5.266035 4.452210 0.000000 21 Te 8.436627 8.445062 9.704492 9.400023 8.266235 22 Te 5.289058 11.143025 8.433456 8.509477 5.515041 23 Te 8.564847 6.892604 5.349056 5.643556 8.838570 24 Te 9.950487 5.302987 8.628801 8.282947 9.819496 25 Cd 5.510523 9.830549 8.241559 7.325965 4.105204 26 Cd 8.485756 6.586613 9.438275 8.246671 7.311622 27 Cd 9.719331 3.078555 8.668240 7.335058 8.713538 28 Cd 8.270837 5.157035 5.327054 4.014782 7.566372 29 Cd 2.865891 11.975749 6.885609 7.175359 3.486589 30 Cd 6.907620 8.420462 2.851400 3.573943 7.249851 31 Te 4.548853 11.800969 8.008082 7.240512 2.900446 32 Te 8.106574 7.408860 4.502233 2.915692 7.334698 33 Cd 9.716809 6.275201 9.687418 9.168086 9.386900 34 Te 10.828580 4.759279 10.809199 9.449376 9.654050 21 22 23 24 25 21 Te 0.000000 22 Te 4.476400 0.000000 23 Te 8.615695 9.941785 0.000000 24 Te 5.376009 8.647367 4.710764 0.000000 25 Cd 5.372023 2.945811 9.920218 8.839046 0.000000 26 Cd 2.940160 5.300493 8.507978 5.629255 4.427404 27 Cd 5.480746 8.374021 5.719259 2.966838 7.582176 28 Cd 8.584463 9.663354 2.922634 5.353266 8.780141 29 Cd 6.922786 2.869876 9.914825 9.952502 3.475854 30 Cd 9.727749 9.759966 2.894873 7.079034 9.478908 31 Te 8.090271 4.561614 11.130042 11.092510 2.890877 32 Te 10.792144 10.875588 4.673190 8.132947 9.746573 33 Cd 2.863299 6.937040 7.072268 2.878353 7.250940 34 Te 4.502069 8.045618 8.404834 4.639869 7.268260 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.119847 0.000000 28 Cd 7.491883 4.673570 0.000000 29 Cd 7.119337 9.516864 9.456357 0.000000 30 Cd 9.350946 7.357254 3.309258 8.901262 0.000000 31 Te 7.214589 9.844796 9.879632 2.975831 9.930980 32 Te 9.564295 7.329856 2.842185 9.908644 3.038636 33 Cd 3.528843 3.400302 7.153182 8.892698 8.871626 34 Te 2.901712 2.872191 7.435509 9.845056 9.946950 31 32 33 34 31 Te 0.000000 32 Te 10.039993 0.000000 33 Cd 9.901779 9.779650 0.000000 34 Te 9.953802 9.935457 3.015117 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.439828 -0.245751 3.021998 2 16 0 -1.925742 0.291550 4.355543 3 52 0 0.057438 0.205930 -3.472240 4 6 0 -2.962110 -1.313147 4.502972 5 48 0 1.836501 2.119550 -2.247032 6 6 0 -4.430719 -0.987190 4.469513 7 48 0 1.008583 -2.334443 -2.498451 8 8 0 -4.976442 -0.930292 3.142897 9 48 0 -2.596904 0.634992 -2.310026 10 8 0 -5.174714 -0.770061 5.423342 11 52 0 2.106009 2.146282 3.086976 12 52 0 1.154329 -3.060641 2.796299 13 1 0 -2.689761 -2.010720 3.709230 14 52 0 -1.906682 0.382226 1.088463 15 1 0 -2.729593 -1.747737 5.477317 16 52 0 4.641116 1.929388 -1.560962 17 1 0 -5.932796 -0.698176 3.211482 18 52 0 1.287470 4.815042 -1.359967 19 48 0 0.646173 4.000892 1.413501 20 48 0 4.160087 1.270692 1.270012 21 52 0 -0.573877 -4.690866 -1.951799 22 52 0 3.666688 -3.262028 -1.832680 23 52 0 -3.803203 3.296654 -1.986032 24 52 0 -4.758343 -1.315829 -1.922798 25 48 0 3.434574 -2.764512 1.061522 26 48 0 -0.782326 -4.106234 0.922100 27 48 0 -4.057922 -1.607621 0.945372 28 48 0 -3.197835 2.985260 0.856212 29 48 0 5.164115 -0.875130 -1.288050 30 48 0 -1.557344 4.960217 -1.231735 31 52 0 5.752178 -1.128619 1.618063 32 52 0 -1.913198 5.353916 1.760200 33 48 0 -3.248939 -3.741874 -1.575057 34 52 0 -3.636889 -4.421708 1.336687 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0117332 0.0113443 0.0083614 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3336.1042271483 Hartrees. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12287 LenP2D= 30696. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.141713802 A.U. after 10 cycles Convg = 0.4569D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12287 LenP2D= 30696. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000056661 0.000025970 -0.000007285 2 16 0.000047655 -0.000041860 -0.000032160 3 52 -0.000005175 -0.000008980 -0.000004956 4 6 -0.000051840 -0.000009005 0.000005125 5 48 -0.000008989 0.000009606 0.000007279 6 6 0.000058010 0.000064541 -0.000077549 7 48 -0.000016312 0.000023496 0.000001055 8 8 -0.000028182 -0.000012008 0.000048089 9 48 -0.000007891 -0.000045991 0.000007871 10 8 -0.000006949 -0.000015074 0.000007559 11 52 -0.000016035 -0.000005430 0.000013190 12 52 -0.000011669 0.000005550 0.000039650 13 1 0.000001136 0.000017032 -0.000006027 14 52 -0.000022512 0.000006642 0.000025667 15 1 0.000002209 0.000019790 0.000004144 16 52 -0.000008679 -0.000015738 -0.000007058 17 1 -0.000006598 -0.000024273 -0.000000565 18 52 0.000025653 -0.000012647 -0.000013292 19 48 0.000009594 0.000002521 0.000030821 20 48 -0.000000549 -0.000001126 -0.000005152 21 52 0.000023231 -0.000018703 0.000020438 22 52 0.000007783 -0.000019922 -0.000001713 23 52 0.000005348 -0.000010131 0.000016437 24 52 0.000036662 0.000032857 0.000006885 25 48 -0.000003521 -0.000010476 -0.000011705 26 48 -0.000038529 -0.000014408 -0.000055637 27 48 -0.000060504 0.000023956 0.000019013 28 48 0.000017129 0.000064215 -0.000011509 29 48 -0.000009479 0.000013755 0.000001284 30 48 0.000007394 -0.000013538 -0.000020801 31 52 0.000006694 0.000018028 0.000019190 32 52 0.000008570 -0.000020808 -0.000004523 33 48 -0.000015120 -0.000021085 -0.000012117 34 52 0.000004800 -0.000006756 -0.000001647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077549 RMS 0.000024555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000075200 RMS 0.000014486 Search for a local minimum. Step number 79 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 69 71 72 73 74 75 76 77 78 79 DE= -2.75D-06 DEPred=-1.11D-06 R= 2.48D+00 SS= 1.41D+00 RLast= 1.33D-02 DXNew= 6.8288D-01 3.9855D-02 Trust test= 2.48D+00 RLast= 1.33D-02 DXMaxT set to 4.06D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 -1 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 1 0 0 1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00179 0.00313 0.00390 0.00612 0.00902 Eigenvalues --- 0.00926 0.00936 0.01166 0.01279 0.01303 Eigenvalues --- 0.01441 0.01627 0.01718 0.01838 0.01866 Eigenvalues --- 0.02045 0.02168 0.02500 0.02722 0.02826 Eigenvalues --- 0.03129 0.03620 0.04027 0.04345 0.04575 Eigenvalues --- 0.04722 0.04780 0.05204 0.05326 0.05688 Eigenvalues --- 0.06004 0.06064 0.06169 0.06240 0.06347 Eigenvalues --- 0.06389 0.06514 0.06600 0.06786 0.06906 Eigenvalues --- 0.06955 0.07067 0.07147 0.07191 0.07286 Eigenvalues --- 0.07342 0.07451 0.07597 0.07633 0.07675 Eigenvalues --- 0.07726 0.07776 0.07860 0.07999 0.08098 Eigenvalues --- 0.08170 0.08282 0.08362 0.08393 0.08693 Eigenvalues --- 0.08922 0.08974 0.09048 0.09279 0.09450 Eigenvalues --- 0.09736 0.10220 0.10700 0.11006 0.11585 Eigenvalues --- 0.11878 0.12643 0.13012 0.13344 0.13592 Eigenvalues --- 0.13953 0.14249 0.14528 0.15404 0.15759 Eigenvalues --- 0.16624 0.17244 0.19255 0.19946 0.20481 Eigenvalues --- 0.24663 0.25847 0.27798 0.29763 0.32723 Eigenvalues --- 0.37375 0.38311 0.43072 0.55699 0.85335 Eigenvalues --- 2.01116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-1.88190862D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41128 -0.28198 -0.35391 0.26302 -0.03841 Iteration 1 RMS(Cart)= 0.00059080 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.23115 0.00004 -0.00032 0.00012 -0.00020 5.23094 R2 12.32318 0.00001 0.00096 0.00149 0.00245 12.32563 R3 5.51016 0.00000 0.00019 0.00001 0.00020 5.51036 R4 5.50461 0.00001 0.00005 0.00021 0.00026 5.50487 R5 5.86699 0.00002 -0.00082 -0.00057 -0.00139 5.86560 R6 3.62061 0.00005 -0.00009 0.00013 0.00004 3.62065 R7 5.45347 0.00000 -0.00001 0.00004 0.00003 5.45350 R8 5.44636 0.00001 0.00006 0.00016 0.00022 5.44658 R9 5.53544 -0.00002 0.00021 -0.00005 0.00016 5.53559 R10 2.84351 0.00000 -0.00010 0.00006 -0.00004 2.84347 R11 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R12 2.06342 0.00001 -0.00001 0.00001 0.00001 2.06343 R13 5.46804 -0.00001 0.00005 -0.00003 0.00002 5.46806 R14 5.46193 0.00003 0.00018 0.00021 0.00040 5.46232 R15 2.71290 0.00008 0.00030 0.00013 0.00043 2.71333 R16 2.32249 0.00000 -0.00006 0.00001 -0.00005 2.32244 R17 5.46250 -0.00001 -0.00004 -0.00011 -0.00015 5.46235 R18 5.46689 -0.00001 -0.00004 -0.00012 -0.00015 5.46674 R19 1.86423 0.00002 -0.00001 0.00004 0.00002 1.86425 R20 5.55611 0.00000 -0.00048 -0.00017 -0.00066 5.55545 R21 5.55061 -0.00002 -0.00002 0.00001 -0.00001 5.55060 R22 5.46756 0.00000 -0.00011 -0.00002 -0.00012 5.46743 R23 5.44007 -0.00001 -0.00007 -0.00015 -0.00022 5.43985 R24 5.44315 0.00000 -0.00010 -0.00002 -0.00012 5.44303 R25 5.46275 0.00002 0.00016 0.00014 0.00030 5.46306 R26 5.54428 0.00004 0.00056 0.00020 0.00076 5.54504 R27 5.50841 0.00000 0.00011 -0.00013 -0.00003 5.50839 R28 5.56738 -0.00001 0.00002 -0.00002 0.00000 5.56738 R29 5.41575 0.00001 0.00030 0.00001 0.00031 5.41606 R30 5.59506 -0.00002 0.00025 -0.00011 0.00013 5.59520 R31 5.38837 0.00001 0.00009 0.00001 0.00010 5.38846 R32 5.50986 0.00000 -0.00023 0.00002 -0.00021 5.50964 R33 5.48105 0.00001 -0.00007 0.00006 -0.00001 5.48103 R34 5.55610 0.00002 0.00069 0.00019 0.00088 5.55698 R35 5.41085 0.00000 0.00003 -0.00014 -0.00011 5.41074 R36 5.56678 -0.00001 0.00013 -0.00006 0.00007 5.56685 R37 5.42328 -0.00001 0.00016 -0.00009 0.00008 5.42336 R38 5.52298 0.00003 0.00013 0.00015 0.00028 5.52326 R39 5.47052 0.00000 0.00029 0.00011 0.00041 5.47092 R40 5.60651 -0.00001 -0.00069 -0.00012 -0.00081 5.60570 R41 5.43930 -0.00002 -0.00026 -0.00003 -0.00029 5.43901 R42 5.46297 0.00001 -0.00012 0.00014 0.00002 5.46299 R43 5.48344 -0.00001 -0.00013 -0.00015 -0.00027 5.48317 R44 5.42765 -0.00001 0.00052 -0.00020 0.00032 5.42798 R45 5.37095 0.00002 0.00001 0.00015 0.00015 5.37111 A1 2.00005 0.00002 -0.00002 -0.00022 -0.00024 1.99981 A2 1.89478 -0.00001 -0.00005 -0.00009 -0.00014 1.89464 A3 2.02028 -0.00001 0.00006 0.00019 0.00024 2.02053 A4 1.17547 0.00003 0.00027 0.00012 0.00039 1.17586 A5 1.56967 -0.00001 -0.00026 0.00000 -0.00027 1.56941 A6 1.57495 0.00000 -0.00017 -0.00007 -0.00024 1.57471 A7 0.82502 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-0.00009 -0.00013 0.40592 D122 0.14684 0.00000 0.00023 -0.00029 -0.00006 0.14678 D123 1.72875 0.00000 0.00007 -0.00006 0.00001 1.72876 D124 0.78440 0.00001 -0.00021 0.00001 -0.00020 0.78421 D125 -2.25848 0.00001 0.00014 0.00030 0.00044 -2.25804 D126 2.59868 0.00001 -0.00020 -0.00002 -0.00023 2.59845 D127 -0.44421 0.00001 0.00014 0.00026 0.00041 -0.44380 D128 -0.13601 -0.00002 -0.00029 -0.00016 -0.00045 -0.13646 D129 -1.71847 0.00000 -0.00014 -0.00015 -0.00029 -1.71876 D130 -1.43058 0.00001 0.00025 0.00016 0.00041 -1.43016 D131 1.60530 0.00001 -0.00008 -0.00013 -0.00020 1.60510 D132 1.22223 -0.00001 0.00019 -0.00017 0.00001 1.22224 D133 -1.64388 -0.00001 0.00000 -0.00002 -0.00002 -1.64390 D134 -0.69006 0.00001 0.00019 0.00012 0.00030 -0.68976 D135 2.28567 0.00001 -0.00003 -0.00005 -0.00008 2.28559 D136 -2.52342 0.00000 0.00005 0.00012 0.00017 -2.52325 D137 0.45231 0.00000 -0.00017 -0.00004 -0.00021 0.45209 D138 0.18218 -0.00001 -0.00003 -0.00034 -0.00037 0.18182 D139 1.74456 0.00001 0.00000 -0.00013 -0.00013 1.74443 D140 0.63168 0.00000 0.00022 -0.00001 0.00021 0.63189 D141 -2.20818 -0.00001 0.00001 -0.00010 -0.00010 -2.20827 D142 2.44389 0.00001 0.00032 0.00004 0.00037 2.44426 D143 -0.39597 0.00000 0.00011 -0.00005 0.00006 -0.39591 D144 -0.13935 0.00000 -0.00015 0.00027 0.00011 -0.13924 D145 -1.73851 0.00000 -0.00012 0.00017 0.00005 -1.73846 D146 0.00729 -0.00001 -0.00010 -0.00004 -0.00014 0.00716 D147 2.29518 0.00003 0.00053 0.00042 0.00094 2.29612 D148 -1.84237 -0.00003 -0.00034 -0.00023 -0.00057 -1.84294 D149 0.44552 0.00001 0.00028 0.00023 0.00051 0.44602 D150 0.31420 0.00001 -0.00003 -0.00011 -0.00014 0.31406 D151 1.71319 -0.00002 -0.00017 -0.00029 -0.00047 1.71272 D152 0.05417 -0.00002 -0.00063 -0.00025 -0.00088 0.05329 D153 -2.18481 -0.00003 -0.00022 -0.00028 -0.00050 -2.18531 D154 1.82035 0.00002 -0.00031 -0.00005 -0.00036 1.81999 D155 -0.41862 0.00000 0.00010 -0.00008 0.00001 -0.41861 D156 -0.23601 0.00000 0.00025 0.00045 0.00070 -0.23531 D157 -1.76119 0.00000 0.00004 0.00028 0.00032 -1.76087 D158 -1.22080 0.00000 -0.00025 0.00010 -0.00016 -1.22096 D159 1.63644 0.00000 -0.00009 0.00012 0.00003 1.63647 D160 1.34399 0.00000 -0.00011 -0.00016 -0.00027 1.34372 D161 -1.64073 0.00002 0.00014 0.00007 0.00021 -1.64052 D162 -0.29747 0.00001 0.00004 0.00031 0.00035 -0.29712 D163 1.65241 0.00001 -0.00010 0.00028 0.00019 1.65259 D164 0.42300 0.00001 0.00034 0.00003 0.00037 0.42337 D165 -1.70221 -0.00002 -0.00027 -0.00038 -0.00065 -1.70286 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003949 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-4.035429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.823233 1.366598 0.390243 2 16 0 0.979926 -0.364774 -1.598108 3 52 0 0.280950 -0.499751 6.446674 4 6 0 -0.806105 0.083191 -2.127591 5 48 0 3.116012 -0.383919 5.920125 6 6 0 -1.549577 -1.156471 -2.545444 7 48 0 -0.657559 2.127450 5.722705 8 8 0 -2.197668 -1.831967 -1.456729 9 48 0 -0.872397 -2.386298 4.525323 10 8 0 -1.648516 -1.629213 -3.675542 11 52 0 4.636233 0.839009 0.948363 12 52 0 0.235460 3.786620 0.719389 13 1 0 -1.319549 0.602470 -1.316704 14 52 0 0.245287 -1.060378 1.510218 15 1 0 -0.720010 0.740252 -2.995432 16 52 0 4.996493 1.803687 6.145811 17 1 0 -2.645039 -2.635442 -1.813809 18 52 0 4.891599 -2.476288 5.012111 19 48 0 4.579378 -1.793138 2.148115 20 48 0 4.914248 2.498574 3.283986 21 52 0 -3.238480 2.808321 4.613405 22 52 0 0.597244 4.728491 5.892339 23 52 0 0.306874 -5.015083 3.941076 24 52 0 -3.585256 -2.416682 3.399747 25 48 0 1.516453 4.794061 3.094343 26 48 0 -2.247763 2.825046 1.844742 27 48 0 -2.620724 -1.164524 0.889495 28 48 0 1.189028 -3.816982 1.425321 29 48 0 3.414807 4.185039 5.941603 30 48 0 3.154841 -4.498094 3.998830 31 52 0 4.342528 5.341052 3.361444 32 52 0 3.942244 -4.424087 1.065173 33 48 0 -4.231326 0.387611 3.450405 34 52 0 -4.247870 1.176623 0.540373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.768096 0.000000 3 Te 6.522442 8.076218 0.000000 4 C 3.860058 1.915967 8.662535 0.000000 5 Cd 5.942657 7.815820 2.885870 8.964759 0.000000 6 C 5.134198 2.814714 9.200016 1.504697 9.696927 7 Cd 5.930293 7.904862 2.882207 8.113458 4.537155 8 O 5.459833 3.502820 8.389405 2.460555 9.205976 9 Cd 6.200769 6.709252 2.929310 7.096762 4.675724 10 O 6.128502 3.580956 10.366184 2.457262 10.785560 11 Te 2.915959 4.615430 7.140881 6.296968 5.340883 12 Te 2.913051 4.812389 7.153799 4.785973 7.262136 13 H 3.657136 2.510445 8.002908 1.091243 8.545107 14 Te 3.103944 3.268830 4.968317 3.955607 5.305274 15 H 4.280560 2.462393 9.575640 1.091920 9.770669 16 Te 6.586895 8.989066 5.256680 10.250826 2.893573 17 H 6.390590 4.282854 9.019876 3.297135 9.903171 18 Te 6.748652 7.965844 5.217542 9.486311 2.890537 19 Cd 4.546469 5.387993 6.215057 7.127812 4.284320 20 Cd 4.382863 6.892931 6.360817 8.236606 4.300191 21 Te 6.747933 8.151464 5.166296 7.667060 7.230317 22 Te 6.563416 9.066122 5.267053 9.373765 5.699272 23 Te 7.458794 7.263672 5.164002 8.003738 5.766764 24 Te 7.254107 7.073172 5.282606 6.672668 7.442540 25 Cd 4.376502 6.994321 6.386630 7.406427 6.111883 26 Cd 4.562417 5.696151 6.215018 5.037417 7.461654 27 Cd 5.138539 4.448870 6.304274 3.735296 7.669857 28 Cd 5.323824 4.593755 6.086264 5.640486 5.975153 29 Cd 6.426065 9.136557 5.658923 9.987650 4.578768 30 Cd 7.013536 7.289739 5.498903 8.614539 4.540850 31 Te 5.565174 8.274098 7.754356 9.180579 6.389560 32 Te 6.203045 5.687391 7.600397 7.283962 6.369943 33 Cd 6.854246 7.294567 5.488686 6.552774 7.789617 34 Te 6.075930 5.854815 7.629209 4.489919 9.252230 6 7 8 9 10 6 C 0.000000 7 Cd 8.941036 0.000000 8 O 1.435833 8.342254 0.000000 9 Cd 7.208799 4.674805 6.152119 0.000000 10 O 1.228982 10.169640 2.294735 8.272226 0.000000 11 Te 7.379220 7.244215 7.721450 7.317257 8.183563 12 Te 6.187054 5.346354 6.498009 7.336034 7.224682 13 H 2.157912 7.233055 2.591753 6.577382 3.263854 14 Te 4.436120 5.359331 3.919968 3.478238 5.549970 15 H 2.118544 8.828031 3.341764 8.146182 2.634205 16 Te 11.276147 5.679097 11.080277 7.390929 12.345037 17 H 1.980576 9.134236 0.986519 6.587027 2.339146 18 Te 10.017350 7.245170 9.618667 5.785215 10.907152 19 Cd 7.745898 7.454811 7.676247 5.977023 8.528102 20 Cd 9.440479 6.093448 9.581613 7.673861 10.418423 21 Te 8.355901 2.890552 7.711167 5.708781 9.535531 22 Te 10.508938 2.892874 10.240114 7.392483 11.705049 23 Te 7.772402 7.424292 6.748426 2.939818 8.561573 24 Te 6.409166 5.883594 5.084550 2.937252 7.377722 25 Cd 8.753089 4.329600 8.855010 7.701420 9.854279 26 Cd 5.967719 4.248999 5.708764 6.019573 7.118501 27 Cd 3.598086 6.168552 2.475727 4.215284 4.690489 28 Cd 5.508652 7.563972 4.869929 3.988275 6.233521 29 Cd 11.189584 4.567905 11.065241 7.972982 12.326080 30 Cd 8.724993 7.836069 8.094486 4.577720 9.497299 31 Te 10.574783 6.395597 10.837027 9.394785 11.575681 32 Te 7.339889 9.261394 7.125840 6.269448 7.844890 33 Cd 6.747308 4.578449 5.756931 4.486917 7.843316 34 Te 4.716607 6.375811 4.152513 6.322029 5.692390 11 12 13 14 15 11 Te 0.000000 12 Te 5.301664 0.000000 13 H 6.376349 4.086875 0.000000 14 Te 4.817028 4.911099 3.633905 0.000000 15 H 6.652264 4.898283 1.787891 4.947215 0.000000 16 Te 5.298477 7.486355 9.850099 7.229492 10.833818 17 H 8.527505 7.480458 3.533852 4.678030 4.061684 18 Te 5.250756 8.906801 9.386747 5.988011 10.293543 19 Cd 2.893240 7.214193 7.248535 4.441644 7.807539 20 Cd 2.878642 5.488832 7.976327 6.132829 8.617868 21 Te 8.906281 5.309303 6.611677 6.060795 8.277318 22 Te 7.475587 5.270428 8.524579 7.268965 9.830242 23 Te 7.872107 9.373065 7.864248 4.642473 9.071577 24 Te 9.176148 7.762934 6.040995 4.481399 7.685972 25 Cd 5.475463 2.880327 6.713396 6.196755 7.649868 26 Cd 7.220613 2.890924 3.974439 4.628577 5.487046 27 Cd 7.528681 5.718440 3.111694 2.934308 4.725837 28 Cd 5.812828 7.695609 5.774358 2.914913 6.629921 29 Cd 6.133534 6.126867 9.377204 7.562898 10.432347 30 Cd 6.323333 9.376247 8.619212 5.145540 9.558997 31 Te 5.116406 5.124912 8.740615 7.822578 9.338444 32 Te 5.309938 9.015293 7.656767 5.017977 8.055775 33 Cd 9.224835 6.242106 5.590165 5.089309 7.348639 34 Te 8.899873 5.190798 3.514748 5.112067 5.013794 16 17 18 19 20 16 Te 0.000000 17 H 11.893462 0.000000 18 Te 4.428822 10.169535 0.000000 19 Cd 5.393766 8.282423 2.960852 0.000000 20 Cd 2.946129 10.463673 5.266514 4.452093 0.000000 21 Te 8.436370 8.443685 9.704857 9.400532 8.266213 22 Te 5.288867 11.141123 8.433571 8.509304 5.514758 23 Te 8.564404 6.891675 5.349047 5.643574 8.838252 24 Te 9.949813 5.302173 8.629040 8.283516 9.819098 25 Cd 5.510397 9.828809 8.241809 7.325849 4.104904 26 Cd 8.486555 6.584812 9.439643 8.248001 7.312483 27 Cd 9.719111 3.077669 8.669007 7.336263 8.713649 28 Cd 8.268721 5.156362 5.326496 4.014082 7.564268 29 Cd 2.866054 11.974436 6.886083 7.175331 3.486461 30 Cd 6.907508 8.419908 2.851451 3.573687 7.249819 31 Te 4.548991 11.799738 8.008556 7.240506 2.900439 32 Te 8.106139 7.408110 4.502612 2.915578 7.334245 33 Cd 9.717156 6.274321 9.688581 9.169522 9.387512 34 Te 10.829237 4.758475 10.810647 9.451171 9.655018 21 22 23 24 25 21 Te 0.000000 22 Te 4.476103 0.000000 23 Te 8.615522 9.941276 0.000000 24 Te 5.375302 8.646375 4.710987 0.000000 25 Cd 5.372160 2.945849 9.919645 8.838298 0.000000 26 Cd 2.940629 5.300963 8.508138 5.628733 4.428075 27 Cd 5.480203 8.373254 5.719246 2.966409 7.581710 28 Cd 8.582619 9.660723 2.922784 5.352848 8.777409 29 Cd 6.922839 2.869918 9.914817 9.952116 3.475852 30 Cd 9.728102 9.759946 2.895087 7.079554 9.478743 31 Te 8.090354 4.561558 11.129780 11.092053 2.890890 32 Te 10.791685 10.874752 4.672902 8.132845 9.745576 33 Cd 2.863241 6.936956 7.072844 2.878199 7.251244 34 Te 4.502321 8.045770 8.405218 4.639711 7.268840 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.119255 0.000000 28 Cd 7.490259 4.672992 0.000000 29 Cd 7.120292 9.516788 9.454271 0.000000 30 Cd 9.351824 7.357839 3.309272 8.901615 0.000000 31 Te 7.215443 9.844792 9.877384 2.975609 9.931045 32 Te 9.564195 7.329949 2.842267 9.908320 3.038391 33 Cd 3.528989 3.400209 7.152608 8.893249 8.872787 34 Te 2.901569 2.872361 7.434990 9.845835 9.948038 31 32 33 34 31 Te 0.000000 32 Te 10.039473 0.000000 33 Cd 9.902296 9.780031 0.000000 34 Te 9.954690 9.935861 3.015145 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.439611 -0.246625 3.022659 2 16 0 -1.924462 0.297459 4.355885 3 52 0 0.057518 0.206075 -3.472825 4 6 0 -2.964269 -1.305003 4.503701 5 48 0 1.841299 2.115128 -2.247309 6 6 0 -4.432127 -0.975819 4.469876 7 48 0 1.002152 -2.336669 -2.498539 8 8 0 -4.977434 -0.918155 3.142875 9 48 0 -2.595866 0.642058 -2.310788 10 8 0 -5.176022 -0.756698 5.423293 11 52 0 2.111772 2.141387 3.086657 12 52 0 1.146392 -3.063546 2.796208 13 1 0 -2.693308 -2.003503 3.710298 14 52 0 -1.904124 0.385558 1.088306 15 1 0 -2.732761 -1.739806 5.478196 16 52 0 4.645460 1.917763 -1.561383 17 1 0 -5.933228 -0.683642 3.211301 18 52 0 1.299518 4.812370 -1.360425 19 48 0 0.656916 3.999924 1.413316 20 48 0 4.163297 1.260254 1.269672 21 52 0 -0.586017 -4.689163 -1.951931 22 52 0 3.657807 -3.270977 -1.832743 23 52 0 -3.794991 3.306374 -1.985131 24 52 0 -4.761383 -1.304001 -1.922408 25 48 0 3.427299 -2.772761 1.061506 26 48 0 -0.793416 -4.104718 0.922561 27 48 0 -4.061912 -1.597792 0.945346 28 48 0 -3.188484 2.991992 0.856696 29 48 0 5.161796 -0.888133 -1.288227 30 48 0 -1.544919 4.964683 -1.230998 31 52 0 5.749366 -1.143046 1.617635 32 52 0 -1.899397 5.358257 1.760868 33 48 0 -3.258867 -3.734188 -1.575041 34 52 0 -3.648665 -4.413204 1.336675 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0117323 0.0113449 0.0083616 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3336.1060635284 Hartrees. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12287 LenP2D= 30696. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.141715299 A.U. after 9 cycles Convg = 0.9053D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12287 LenP2D= 30696. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000066573 0.000038721 0.000003932 2 16 0.000030758 -0.000031182 -0.000020490 3 52 -0.000006284 -0.000007949 -0.000011661 4 6 -0.000049951 0.000001913 -0.000009005 5 48 -0.000003601 0.000005139 0.000005664 6 6 0.000005468 0.000033782 -0.000000371 7 48 -0.000014948 0.000009344 -0.000001103 8 8 0.000007007 -0.000008593 -0.000026132 9 48 -0.000003701 -0.000022139 0.000013477 10 8 0.000004404 -0.000005136 0.000003110 11 52 -0.000012311 0.000005560 0.000002550 12 52 -0.000008560 0.000008221 0.000027192 13 1 0.000001674 0.000001754 0.000004896 14 52 -0.000039529 -0.000031133 0.000022787 15 1 0.000002336 0.000008021 -0.000004664 16 52 -0.000011816 -0.000004554 -0.000010417 17 1 -0.000008185 -0.000017487 -0.000000430 18 52 0.000015252 -0.000006993 -0.000022828 19 48 0.000007893 0.000010673 0.000040540 20 48 0.000003166 -0.000004917 0.000001064 21 52 0.000020500 -0.000013571 -0.000006787 22 52 0.000016123 -0.000013172 -0.000002259 23 52 0.000016137 -0.000009175 0.000007450 24 52 0.000027335 -0.000008882 0.000016486 25 48 -0.000012002 -0.000008382 -0.000004971 26 48 -0.000025427 -0.000014450 -0.000023063 27 48 -0.000034145 0.000055507 0.000012023 28 48 0.000010042 0.000059128 -0.000009422 29 48 -0.000014444 -0.000001914 0.000013306 30 48 -0.000005583 -0.000015096 -0.000011202 31 52 0.000010359 0.000021805 0.000009017 32 52 0.000006452 -0.000021050 -0.000008073 33 48 -0.000008491 0.000001084 -0.000009039 34 52 0.000007500 -0.000014876 -0.000001573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066573 RMS 0.000018906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000091740 RMS 0.000013679 Search for a local minimum. Step number 80 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 69 71 72 73 74 75 76 77 78 79 80 DE= -1.50D-06 DEPred=-4.04D-07 R= 3.71D+00 SS= 1.41D+00 RLast= 6.99D-03 DXNew= 6.8288D-01 2.0980D-02 Trust test= 3.71D+00 RLast= 6.99D-03 DXMaxT set to 4.06D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 -1 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 1 0 0 1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00170 0.00312 0.00387 0.00614 0.00789 Eigenvalues --- 0.00910 0.00951 0.01098 0.01249 0.01301 Eigenvalues --- 0.01411 0.01628 0.01722 0.01851 0.01869 Eigenvalues --- 0.02070 0.02177 0.02531 0.02724 0.02802 Eigenvalues --- 0.03177 0.03644 0.04041 0.04294 0.04546 Eigenvalues --- 0.04720 0.04767 0.05187 0.05282 0.05685 Eigenvalues --- 0.05965 0.06037 0.06157 0.06185 0.06349 Eigenvalues --- 0.06406 0.06507 0.06543 0.06765 0.06802 Eigenvalues --- 0.06962 0.07068 0.07134 0.07190 0.07282 Eigenvalues --- 0.07315 0.07461 0.07521 0.07645 0.07666 Eigenvalues --- 0.07709 0.07737 0.07852 0.08001 0.08093 Eigenvalues --- 0.08248 0.08268 0.08368 0.08390 0.08690 Eigenvalues --- 0.08867 0.08962 0.08992 0.09050 0.09454 Eigenvalues --- 0.09717 0.09763 0.10640 0.10747 0.11267 Eigenvalues --- 0.11621 0.12282 0.12923 0.13347 0.13570 Eigenvalues --- 0.13720 0.14315 0.14578 0.15345 0.15731 Eigenvalues --- 0.16605 0.17402 0.19172 0.19921 0.20469 Eigenvalues --- 0.25024 0.26268 0.27565 0.30173 0.33219 Eigenvalues --- 0.37403 0.38358 0.43169 0.55588 0.85552 Eigenvalues --- 2.12003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-1.20157369D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.12625 -1.21487 -0.15709 0.37023 -0.12452 Iteration 1 RMS(Cart)= 0.00058578 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.23094 0.00006 0.00006 0.00026 0.00032 5.23126 R2 12.32563 0.00001 0.00269 -0.00056 0.00213 12.32776 R3 5.51036 0.00000 0.00013 -0.00009 0.00005 5.51041 R4 5.50487 0.00001 0.00020 0.00003 0.00024 5.50511 R5 5.86560 0.00003 -0.00059 0.00022 -0.00037 5.86524 R6 3.62065 0.00005 0.00019 0.00008 0.00027 3.62093 R7 5.45350 0.00000 0.00011 0.00000 0.00011 5.45361 R8 5.44658 0.00001 0.00027 -0.00001 0.00027 5.44685 R9 5.53559 -0.00002 0.00002 -0.00012 -0.00010 5.53549 R10 2.84347 0.00001 -0.00005 -0.00002 -0.00007 2.84339 R11 2.06215 0.00000 0.00000 0.00001 0.00000 2.06216 R12 2.06343 0.00001 0.00001 0.00000 0.00001 2.06344 R13 5.46806 -0.00001 -0.00006 -0.00001 -0.00007 5.46799 R14 5.46232 0.00002 0.00039 0.00011 0.00050 5.46282 R15 2.71333 0.00000 0.00030 -0.00005 0.00024 2.71357 R16 2.32244 0.00000 -0.00004 0.00000 -0.00004 2.32240 R17 5.46235 -0.00001 -0.00015 -0.00003 -0.00018 5.46217 R18 5.46674 -0.00001 -0.00021 -0.00001 -0.00022 5.46652 R19 1.86425 0.00002 0.00004 0.00000 0.00004 1.86429 R20 5.55545 0.00000 -0.00034 -0.00014 -0.00049 5.55497 R21 5.55060 -0.00001 -0.00006 0.00000 -0.00006 5.55054 R22 5.46743 0.00000 -0.00006 0.00009 0.00004 5.46747 R23 5.43985 0.00000 -0.00025 0.00003 -0.00022 5.43963 R24 5.44303 0.00000 -0.00010 -0.00002 -0.00011 5.44291 R25 5.46306 0.00001 0.00035 -0.00001 0.00034 5.46340 R26 5.54504 0.00002 0.00054 0.00003 0.00057 5.54561 R27 5.50839 -0.00002 -0.00014 -0.00034 -0.00048 5.50791 R28 5.56738 0.00000 -0.00004 -0.00009 -0.00013 5.56724 R29 5.41606 -0.00001 0.00017 0.00000 0.00017 5.41622 R30 5.59520 -0.00002 -0.00011 -0.00021 -0.00032 5.59488 R31 5.38846 0.00001 0.00007 0.00016 0.00022 5.38868 R32 5.50964 0.00001 -0.00001 0.00005 0.00004 5.50968 R33 5.48103 0.00001 0.00012 0.00004 0.00017 5.48120 R34 5.55698 0.00000 0.00050 -0.00008 0.00042 5.55740 R35 5.41074 -0.00001 -0.00018 -0.00001 -0.00019 5.41055 R36 5.56685 -0.00001 -0.00004 -0.00002 -0.00006 5.56679 R37 5.42336 -0.00001 -0.00008 -0.00005 -0.00013 5.42323 R38 5.52326 0.00002 0.00032 0.00011 0.00043 5.52369 R39 5.47092 -0.00001 0.00022 -0.00007 0.00015 5.47107 R40 5.60570 0.00000 -0.00033 -0.00009 -0.00041 5.60529 R41 5.43901 0.00000 -0.00032 0.00024 -0.00009 5.43892 R42 5.46299 0.00002 0.00016 0.00006 0.00022 5.46321 R43 5.48317 -0.00001 -0.00017 -0.00005 -0.00022 5.48295 R44 5.42798 -0.00002 -0.00025 -0.00004 -0.00029 5.42768 R45 5.37111 0.00001 0.00016 0.00004 0.00020 5.37131 A1 1.99981 0.00002 -0.00035 -0.00011 -0.00047 1.99934 A2 1.89464 -0.00001 -0.00020 0.00027 0.00007 1.89471 A3 2.02053 0.00000 0.00036 -0.00022 0.00014 2.02067 A4 1.17586 0.00003 0.00034 -0.00002 0.00032 1.17618 A5 1.56941 0.00000 -0.00021 -0.00007 -0.00028 1.56912 A6 1.57471 0.00000 -0.00013 -0.00010 -0.00023 1.57448 A7 0.82442 -0.00001 -0.00067 -0.00010 -0.00077 0.82365 A8 2.28431 0.00000 0.00014 0.00008 0.00022 2.28453 A9 1.85447 0.00001 0.00004 0.00004 0.00008 1.85455 A10 1.90891 -0.00002 -0.00077 -0.00028 -0.00104 1.90786 A11 1.91374 0.00009 -0.00047 0.00008 -0.00040 1.91334 A12 1.14483 0.00000 -0.00022 0.00014 -0.00008 1.14475 A13 1.14058 0.00000 -0.00028 0.00008 -0.00019 1.14038 A14 1.23273 0.00001 0.00014 0.00036 0.00049 1.23323 A15 1.81056 0.00000 -0.00017 0.00021 0.00004 1.81060 A16 1.86813 0.00000 -0.00012 0.00020 0.00008 1.86820 A17 1.86929 0.00001 -0.00011 0.00024 0.00013 1.86943 A18 1.92273 -0.00001 -0.00003 -0.00012 -0.00015 1.92258 A19 1.92251 0.00000 0.00003 -0.00010 -0.00007 1.92244 A20 1.86172 0.00000 -0.00004 0.00007 0.00003 1.86174 A21 1.94541 0.00003 0.00004 0.00001 0.00006 1.94547 A22 1.89020 -0.00002 0.00010 0.00003 0.00013 1.89033 A23 1.91914 0.00000 -0.00010 0.00011 0.00001 1.91915 A24 2.28439 0.00000 -0.00005 -0.00012 -0.00017 2.28422 A25 2.25457 0.00001 0.00016 0.00001 0.00017 2.25474 A26 1.74422 0.00000 -0.00012 0.00011 0.00000 1.74421 A27 1.98237 0.00005 0.00000 -0.00009 -0.00009 1.98228 A28 2.22943 -0.00002 0.00014 0.00002 0.00017 2.22960 A29 2.07138 -0.00003 -0.00014 0.00006 -0.00008 2.07130 A30 2.21661 0.00001 0.00011 0.00003 0.00014 2.21675 A31 2.29642 -0.00001 -0.00001 -0.00013 -0.00014 2.29628 A32 1.77012 0.00000 -0.00011 0.00011 0.00000 1.77012 A33 1.88957 0.00002 0.00000 0.00002 0.00002 1.88959 A34 2.15113 0.00001 0.00017 0.00016 0.00034 2.15146 A35 2.24165 -0.00002 -0.00013 -0.00010 -0.00023 2.24142 A36 1.85989 0.00001 0.00019 0.00011 0.00030 1.86019 A37 1.79776 0.00001 0.00022 0.00013 0.00035 1.79811 A38 1.71546 0.00001 0.00005 0.00003 0.00008 1.71554 A39 1.76189 -0.00001 -0.00003 -0.00006 -0.00009 1.76180 A40 1.71260 -0.00001 -0.00019 0.00000 -0.00020 1.71240 A41 1.80889 0.00000 0.00030 0.00003 0.00033 1.80921 A42 1.74913 0.00002 0.00019 0.00019 0.00038 1.74950 A43 2.03528 0.00001 0.00029 0.00032 0.00060 2.03588 A44 2.17042 -0.00003 -0.00078 -0.00030 -0.00107 2.16935 A45 1.85095 0.00002 -0.00035 -0.00008 -0.00043 1.85052 A46 1.65531 0.00001 0.00023 -0.00001 0.00022 1.65552 A47 1.83792 0.00000 0.00014 0.00005 0.00019 1.83811 A48 1.28638 0.00000 -0.00004 0.00004 0.00000 1.28638 A49 1.64292 -0.00001 -0.00009 -0.00013 -0.00022 1.64271 A50 1.82424 0.00000 -0.00005 0.00001 -0.00004 1.82420 A51 1.32393 0.00000 -0.00005 0.00005 0.00000 1.32393 A52 2.22552 0.00002 0.00022 0.00017 0.00039 2.22591 A53 2.30664 -0.00001 -0.00036 -0.00025 -0.00060 2.30604 A54 1.74581 0.00000 0.00010 0.00007 0.00017 1.74598 A55 2.28480 -0.00001 -0.00016 -0.00001 -0.00016 2.28464 A56 2.17441 0.00000 0.00013 -0.00003 0.00009 2.17450 A57 1.78310 0.00001 0.00003 0.00004 0.00007 1.78317 A58 1.63268 0.00002 0.00037 0.00000 0.00036 1.63305 A59 1.84040 0.00000 0.00016 0.00004 0.00019 1.84059 A60 1.30695 0.00000 0.00005 0.00003 0.00008 1.30703 A61 1.67063 0.00000 0.00013 -0.00008 0.00005 1.67068 A62 1.83029 0.00000 0.00013 0.00005 0.00018 1.83047 A63 1.28093 0.00001 0.00005 0.00006 0.00011 1.28104 A64 1.49631 -0.00002 -0.00019 -0.00003 -0.00023 1.49608 A65 1.80386 0.00001 0.00027 0.00013 0.00040 1.80427 A66 1.21009 0.00000 -0.00009 0.00003 -0.00006 1.21003 A67 1.59040 0.00002 0.00050 0.00010 0.00060 1.59100 A68 1.76247 0.00002 0.00053 0.00019 0.00072 1.76318 A69 1.24148 -0.00003 -0.00016 -0.00004 -0.00020 1.24129 A70 2.26088 0.00000 -0.00008 -0.00004 -0.00012 2.26076 A71 2.18601 0.00001 0.00029 0.00004 0.00033 2.18633 A72 1.79414 -0.00001 -0.00012 0.00001 -0.00012 1.79403 A73 2.28868 -0.00003 -0.00038 -0.00020 -0.00059 2.28809 A74 2.22192 0.00003 0.00036 0.00018 0.00054 2.22246 A75 1.75970 0.00000 -0.00005 0.00005 -0.00001 1.75970 A76 1.72496 -0.00002 -0.00020 0.00008 -0.00012 1.72484 A77 2.15326 0.00002 -0.00006 -0.00023 -0.00030 2.15296 A78 1.83662 0.00003 0.00019 0.00015 0.00034 1.83696 A79 1.83886 0.00001 0.00038 0.00019 0.00057 1.83944 A80 2.11684 0.00003 0.00060 0.00030 0.00090 2.11773 A81 1.89006 -0.00002 -0.00028 -0.00007 -0.00036 1.88971 A82 2.34670 0.00000 -0.00022 0.00003 -0.00019 2.34651 A83 2.39333 -0.00001 -0.00021 0.00000 -0.00022 2.39311 A84 1.57559 -0.00001 -0.00020 -0.00001 -0.00021 1.57539 A85 1.54266 -0.00001 -0.00029 -0.00011 -0.00041 1.54226 A86 2.42348 -0.00002 -0.00042 -0.00009 -0.00050 2.42297 A87 1.58872 -0.00002 -0.00033 -0.00003 -0.00036 1.58835 D1 1.52783 0.00000 0.00064 -0.00044 0.00021 1.52804 D2 -3.03204 0.00000 0.00014 -0.00042 -0.00028 -3.03232 D3 -0.27052 -0.00001 0.00081 -0.00011 0.00069 -0.26983 D4 1.49943 -0.00002 -0.00006 -0.00037 -0.00043 1.49899 D5 2.02753 -0.00002 -0.00047 0.00022 -0.00025 2.02728 D6 -2.16686 -0.00001 -0.00031 0.00033 0.00002 -2.16684 D7 -0.06749 0.00000 -0.00036 0.00033 -0.00004 -0.06753 D8 0.09992 0.00000 -0.00008 -0.00003 -0.00011 0.09981 D9 2.18871 0.00000 0.00008 0.00008 0.00016 2.18887 D10 -1.99510 0.00001 0.00002 0.00008 0.00010 -1.99500 D11 -2.18439 -0.00001 -0.00022 -0.00011 -0.00033 -2.18472 D12 -0.09559 0.00000 -0.00006 0.00000 -0.00006 -0.09566 D13 2.00378 0.00000 -0.00011 -0.00001 -0.00012 2.00366 D14 2.06324 0.00002 0.00045 0.00014 0.00059 2.06383 D15 -2.13115 0.00002 0.00061 0.00025 0.00085 -2.13030 D16 -0.03177 0.00003 0.00055 0.00024 0.00080 -0.03098 D17 -1.18364 -0.00002 0.00045 0.00005 0.00050 -1.18313 D18 -2.98716 -0.00002 0.00043 0.00008 0.00050 -2.98666 D19 0.84089 -0.00001 -0.00004 -0.00005 -0.00009 0.84079 D20 -0.96263 0.00000 -0.00006 -0.00003 -0.00009 -0.96273 D21 2.41566 -0.00001 -0.00039 -0.00025 -0.00064 2.41502 D22 0.61214 -0.00001 -0.00042 -0.00022 -0.00064 0.61150 D23 0.05627 0.00001 0.00079 0.00009 0.00088 0.05715 D24 -1.74725 0.00001 0.00076 0.00012 0.00088 -1.74637 D25 3.02146 0.00003 -0.00033 -0.00016 -0.00049 3.02096 D26 1.22984 0.00001 -0.00054 -0.00036 -0.00090 1.22894 D27 0.96838 0.00000 0.00005 0.00008 0.00013 0.96851 D28 -0.82324 -0.00001 -0.00016 -0.00012 -0.00028 -0.82351 D29 -0.60396 0.00001 0.00044 0.00026 0.00070 -0.60326 D30 -2.39558 0.00000 0.00023 0.00006 0.00029 -2.39529 D31 1.73773 0.00000 -0.00049 0.00002 -0.00047 1.73726 D32 -0.05389 -0.00001 -0.00070 -0.00018 -0.00088 -0.05476 D33 -1.19957 -0.00002 0.00025 0.00034 0.00060 -1.19897 D34 1.17090 -0.00001 -0.00109 0.00026 -0.00083 1.17007 D35 1.97721 0.00001 0.00116 0.00026 0.00143 1.97863 D36 -1.93551 0.00002 -0.00018 0.00018 0.00000 -1.93551 D37 -3.01024 -0.00001 0.00042 0.00006 0.00049 -3.00975 D38 -0.63977 0.00000 -0.00092 -0.00002 -0.00094 -0.64071 D39 0.73166 0.00000 0.00097 0.00018 0.00115 0.73281 D40 3.10213 0.00000 -0.00037 0.00009 -0.00028 3.10185 D41 -2.58240 -0.00005 0.00000 -0.00038 -0.00038 -2.58279 D42 -0.42926 -0.00003 0.00005 -0.00051 -0.00046 -0.42972 D43 1.65297 -0.00002 -0.00008 -0.00039 -0.00047 1.65250 D44 1.53140 0.00000 0.00001 -0.00016 -0.00015 1.53125 D45 -1.61503 0.00000 -0.00025 0.00003 -0.00022 -1.61525 D46 0.58229 0.00000 0.00037 -0.00020 0.00017 0.58247 D47 -2.56414 0.00000 0.00011 -0.00001 0.00010 -2.56404 D48 2.55540 0.00001 0.00013 0.00024 0.00037 2.55577 D49 -0.59104 0.00001 -0.00013 0.00043 0.00030 -0.59073 D50 1.62371 0.00000 0.00022 -0.00004 0.00018 1.62389 D51 -1.52868 0.00000 -0.00005 0.00004 -0.00002 -1.52870 D52 2.57554 0.00000 -0.00011 0.00004 -0.00007 2.57547 D53 -0.57686 0.00000 -0.00038 0.00011 -0.00027 -0.57712 D54 0.60327 0.00000 0.00014 -0.00037 -0.00023 0.60305 D55 -2.54912 0.00000 -0.00013 -0.00030 -0.00042 -2.54955 D56 1.77285 -0.00001 -0.00057 -0.00046 -0.00104 1.77181 D57 -1.66798 0.00000 0.00061 0.00035 0.00096 -1.66702 D58 0.80348 -0.00001 -0.00047 -0.00073 -0.00120 0.80228 D59 -2.63736 0.00000 0.00072 0.00008 0.00080 -2.63656 D60 2.73627 -0.00001 -0.00076 -0.00030 -0.00106 2.73521 D61 -0.70457 0.00000 0.00042 0.00052 0.00094 -0.70363 D62 1.52815 0.00000 -0.00044 0.00046 0.00001 1.52816 D63 -1.60886 0.00001 -0.00042 0.00056 0.00014 -1.60871 D64 -0.61159 -0.00001 -0.00049 0.00065 0.00017 -0.61142 D65 2.53459 0.00000 -0.00046 0.00076 0.00030 2.53489 D66 -2.72498 -0.00001 -0.00045 0.00049 0.00004 -2.72494 D67 0.42120 0.00000 -0.00042 0.00059 0.00017 0.42138 D68 -1.70933 0.00001 -0.00017 0.00020 0.00002 -1.70931 D69 -0.41065 0.00000 -0.00016 0.00024 0.00008 -0.41057 D70 1.43608 0.00001 0.00003 0.00005 0.00007 1.43615 D71 2.73476 0.00000 0.00004 0.00009 0.00013 2.73489 D72 1.61819 0.00000 0.00042 -0.00009 0.00033 1.61852 D73 0.28397 0.00000 0.00049 -0.00011 0.00039 0.28435 D74 -1.52712 0.00000 0.00022 0.00005 0.00028 -1.52684 D75 -2.86135 0.00000 0.00030 0.00004 0.00034 -2.86101 D76 -3.12524 0.00001 0.00014 -0.00002 0.00011 -3.12513 D77 0.01221 0.00000 0.00012 -0.00012 0.00000 0.01221 D78 -1.68995 0.00000 -0.00035 0.00023 -0.00012 -1.69007 D79 -0.37594 0.00001 -0.00020 0.00026 0.00006 -0.37587 D80 1.45988 0.00000 -0.00014 0.00017 0.00003 1.45992 D81 2.77390 0.00001 0.00001 0.00020 0.00021 2.77412 D82 1.69352 0.00001 0.00023 -0.00005 0.00018 1.69370 D83 0.39676 0.00000 0.00015 -0.00009 0.00005 0.39681 D84 -1.45687 0.00001 0.00001 0.00001 0.00002 -1.45685 D85 -2.75364 0.00000 -0.00007 -0.00003 -0.00011 -2.75374 D86 -1.84091 0.00001 0.00061 0.00064 0.00125 -1.83966 D87 -0.66150 0.00000 0.00042 0.00064 0.00105 -0.66045 D88 1.54399 0.00000 -0.00030 0.00001 -0.00029 1.54370 D89 2.72340 0.00000 -0.00050 0.00001 -0.00049 2.72291 D90 1.75441 -0.00002 -0.00060 -0.00042 -0.00102 1.75339 D91 0.51535 0.00001 -0.00051 -0.00039 -0.00091 0.51444 D92 -1.64732 -0.00001 0.00044 0.00030 0.00074 -1.64658 D93 -2.88638 0.00002 0.00052 0.00033 0.00085 -2.88553 D94 -1.82130 -0.00001 -0.00006 -0.00001 -0.00007 -1.82137 D95 1.18815 -0.00001 -0.00051 -0.00013 -0.00065 1.18751 D96 -0.05387 0.00000 0.00004 0.00004 0.00008 -0.05379 D97 2.95558 0.00000 -0.00042 -0.00008 -0.00050 2.95508 D98 1.78795 0.00000 0.00017 0.00008 0.00025 1.78821 D99 -0.99415 0.00000 0.00015 0.00007 0.00022 -0.99393 D100 -0.04565 -0.00001 -0.00006 -0.00006 -0.00011 -0.04576 D101 -2.82775 0.00000 -0.00008 -0.00007 -0.00015 -2.82789 D102 -1.79392 0.00000 -0.00034 -0.00013 -0.00046 -1.79439 D103 0.98529 0.00000 0.00004 -0.00012 -0.00008 0.98521 D104 0.04799 0.00000 -0.00004 -0.00006 -0.00010 0.04790 D105 2.82720 0.00001 0.00034 -0.00005 0.00029 2.82749 D106 1.74956 -0.00001 -0.00038 0.00025 -0.00014 1.74942 D107 -1.18623 0.00000 0.00022 0.00005 0.00028 -1.18596 D108 -0.01394 0.00000 -0.00030 0.00019 -0.00011 -0.01405 D109 -2.94974 0.00000 0.00030 0.00000 0.00030 -2.94944 D110 -2.54714 -0.00002 -0.00110 -0.00009 -0.00119 -2.54833 D111 -0.54211 0.00000 -0.00104 0.00005 -0.00099 -0.54310 D112 1.23633 -0.00001 0.00026 0.00011 0.00036 1.23669 D113 -3.04183 0.00002 0.00031 0.00025 0.00057 -3.04126 D114 2.49434 0.00000 0.00089 0.00014 0.00102 2.49536 D115 0.34381 0.00000 0.00049 -0.00015 0.00034 0.34416 D116 -1.35271 0.00000 -0.00008 0.00021 0.00013 -1.35258 D117 2.77995 0.00000 -0.00048 -0.00007 -0.00055 2.77941 D118 -0.61013 0.00000 -0.00005 0.00007 0.00003 -0.61010 D119 2.23066 0.00000 0.00000 0.00007 0.00007 2.23073 D120 -2.43487 0.00000 -0.00012 0.00001 -0.00011 -2.43498 D121 0.40592 0.00000 -0.00008 0.00001 -0.00007 0.40585 D122 0.14678 -0.00001 -0.00028 -0.00009 -0.00037 0.14641 D123 1.72876 0.00000 -0.00008 -0.00011 -0.00019 1.72856 D124 0.78421 0.00000 -0.00001 -0.00010 -0.00010 0.78410 D125 -2.25804 0.00000 0.00037 0.00002 0.00039 -2.25765 D126 2.59845 0.00001 -0.00004 -0.00006 -0.00010 2.59835 D127 -0.44380 0.00001 0.00033 0.00006 0.00040 -0.44341 D128 -0.13646 -0.00001 -0.00033 -0.00002 -0.00035 -0.13681 D129 -1.71876 0.00000 -0.00023 0.00011 -0.00012 -1.71888 D130 -1.43016 0.00001 0.00021 0.00006 0.00027 -1.42989 D131 1.60510 0.00001 -0.00014 -0.00003 -0.00017 1.60493 D132 1.22224 -0.00001 -0.00009 0.00002 -0.00007 1.22217 D133 -1.64390 0.00000 -0.00006 0.00001 -0.00005 -1.64395 D134 -0.68976 0.00000 0.00032 -0.00015 0.00017 -0.68959 D135 2.28559 0.00000 -0.00011 0.00003 -0.00009 2.28550 D136 -2.52325 0.00000 0.00026 -0.00018 0.00007 -2.52318 D137 0.45209 0.00001 -0.00018 -0.00001 -0.00019 0.45190 D138 0.18182 -0.00001 -0.00032 -0.00010 -0.00042 0.18140 D139 1.74443 0.00001 0.00005 -0.00011 -0.00006 1.74437 D140 0.63189 0.00000 0.00025 -0.00007 0.00017 0.63207 D141 -2.20827 -0.00001 -0.00013 -0.00009 -0.00022 -2.20850 D142 2.44426 0.00000 0.00035 0.00000 0.00035 2.44460 D143 -0.39591 -0.00001 -0.00003 -0.00002 -0.00005 -0.39596 D144 -0.13924 0.00001 0.00029 0.00003 0.00032 -0.13891 D145 -1.73846 0.00000 0.00017 0.00012 0.00029 -1.73817 D146 0.00716 -0.00001 -0.00001 -0.00014 -0.00015 0.00701 D147 2.29612 0.00002 0.00081 0.00031 0.00112 2.29724 D148 -1.84294 -0.00003 -0.00040 -0.00029 -0.00069 -1.84363 D149 0.44602 0.00000 0.00042 0.00016 0.00057 0.44660 D150 0.31406 0.00001 -0.00007 -0.00023 -0.00030 0.31377 D151 1.71272 -0.00001 -0.00042 -0.00032 -0.00074 1.71198 D152 0.05329 0.00000 -0.00059 -0.00028 -0.00087 0.05241 D153 -2.18531 -0.00002 -0.00050 -0.00012 -0.00063 -2.18594 D154 1.81999 0.00002 -0.00019 -0.00012 -0.00031 1.81968 D155 -0.41861 0.00000 -0.00011 0.00004 -0.00007 -0.41868 D156 -0.23531 0.00000 0.00056 0.00012 0.00069 -0.23462 D157 -1.76087 0.00000 0.00024 0.00009 0.00033 -1.76055 D158 -1.22096 -0.00001 -0.00017 -0.00003 -0.00020 -1.22116 D159 1.63647 0.00000 0.00010 -0.00003 0.00007 1.63655 D160 1.34372 0.00000 -0.00021 0.00019 -0.00002 1.34370 D161 -1.64052 0.00001 0.00030 0.00007 0.00037 -1.64014 D162 -0.29712 0.00000 0.00044 -0.00015 0.00030 -0.29682 D163 1.65259 0.00001 0.00030 -0.00005 0.00025 1.65285 D164 0.42337 0.00001 0.00015 0.00025 0.00039 0.42377 D165 -1.70286 -0.00001 -0.00059 -0.00017 -0.00076 -1.70363 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004815 0.001800 NO RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-2.478363D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.823803 1.366905 0.389479 2 16 0 0.980280 -0.365404 -1.598200 3 52 0 0.280889 -0.500027 6.446783 4 6 0 -0.805862 0.083065 -2.127401 5 48 0 3.115991 -0.384456 5.920084 6 6 0 -1.549517 -1.156479 -2.545135 7 48 0 -0.657676 2.127143 5.722213 8 8 0 -2.197551 -1.831867 -1.456150 9 48 0 -0.872723 -2.387327 4.526413 10 8 0 -1.648674 -1.629428 -3.675107 11 52 0 4.636587 0.838969 0.948491 12 52 0 0.235341 3.786566 0.719062 13 1 0 -1.319002 0.602360 -1.316330 14 52 0 0.244838 -1.058299 1.511315 15 1 0 -0.719777 0.740227 -2.995176 16 52 0 4.996276 1.803277 6.145672 17 1 0 -2.645020 -2.635390 -1.813054 18 52 0 4.891940 -2.476943 5.012209 19 48 0 4.580023 -1.793075 2.148527 20 48 0 4.914335 2.498534 3.284001 21 52 0 -3.238396 2.808137 4.612764 22 52 0 0.597230 4.728006 5.891854 23 52 0 0.307122 -5.015194 3.940490 24 52 0 -3.585246 -2.416424 3.400078 25 48 0 1.516624 4.793620 3.093950 26 48 0 -2.248422 2.824886 1.843601 27 48 0 -2.621282 -1.164115 0.889942 28 48 0 1.189093 -3.814434 1.425671 29 48 0 3.414777 4.184875 5.941636 30 48 0 3.155240 -4.498581 3.998159 31 52 0 4.342670 5.341109 3.361580 32 52 0 3.941886 -4.423367 1.064526 33 48 0 -4.232011 0.387672 3.450155 34 52 0 -4.248785 1.176457 0.539896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.768265 0.000000 3 Te 6.523568 8.076448 0.000000 4 C 3.859801 1.916111 8.662427 0.000000 5 Cd 5.943451 7.815767 2.885926 8.964458 0.000000 6 C 5.134074 2.814668 9.199777 1.504658 9.696541 7 Cd 5.930746 7.904691 2.882348 8.112746 4.537383 8 O 5.459832 3.502757 8.388850 2.460557 9.205300 9 Cd 6.203203 6.710639 2.929257 7.097925 4.675858 10 O 6.128373 3.580879 10.365877 2.457307 10.785159 11 Te 2.915985 4.615704 7.141164 6.297043 5.340947 12 Te 2.913176 4.812847 7.154281 4.785643 7.262658 13 H 3.656711 2.510522 8.002551 1.091246 8.544510 14 Te 3.103750 3.269567 4.967072 3.955621 5.304227 15 H 4.280002 2.462551 9.575498 1.091928 9.770358 16 Te 6.587015 8.988824 5.256495 10.250252 2.893534 17 H 6.390610 4.282734 9.019181 3.297168 9.902392 18 Te 6.749687 7.966002 5.218044 9.486444 2.890802 19 Cd 4.547140 5.388354 6.215265 7.128199 4.283951 20 Cd 4.382948 6.893099 6.361083 8.236408 4.300536 21 Te 6.748269 8.151360 5.166521 7.666359 7.230488 22 Te 6.563353 9.065895 5.266910 9.372971 5.699318 23 Te 7.459302 7.262973 5.164196 8.003142 5.766477 24 Te 7.255005 7.073437 5.282233 6.672739 7.442170 25 Cd 4.376174 6.994245 6.386800 7.405793 6.112076 26 Cd 4.563243 5.696355 6.216248 5.036608 7.462876 27 Cd 5.139582 4.449724 6.304132 3.735715 7.669843 28 Cd 5.321920 4.591646 6.084545 5.638676 5.973058 29 Cd 6.426398 9.136790 5.659039 9.987392 4.579140 30 Cd 7.014216 7.289228 5.499644 8.614191 4.541075 31 Te 5.565283 8.274623 7.754702 9.180595 6.390054 32 Te 6.202356 5.685797 7.600275 7.282680 6.369564 33 Cd 6.855619 7.295272 5.489450 6.552893 7.790370 34 Te 6.077435 5.855930 7.630194 4.490401 9.253258 6 7 8 9 10 6 C 0.000000 7 Cd 8.940168 0.000000 8 O 1.435962 8.341095 0.000000 9 Cd 7.209703 4.675107 6.152622 0.000000 10 O 1.228962 10.168752 2.294780 8.272933 0.000000 11 Te 7.379371 7.244103 7.721470 7.318675 8.183834 12 Te 6.186631 5.346277 6.497484 7.337621 7.224349 13 H 2.157919 7.232109 2.591690 6.578376 3.263953 14 Te 4.436681 5.356607 3.920398 3.479378 5.550725 15 H 2.118608 8.827246 3.341868 8.147349 2.634467 16 Te 11.275535 5.679030 11.079400 7.391097 12.344493 17 H 1.980719 9.132991 0.986539 6.587216 2.339211 18 Te 10.017457 7.245685 9.618558 5.785790 10.907216 19 Cd 7.746417 7.454719 7.676634 5.978287 8.528667 20 Cd 9.440304 6.093448 9.581248 7.674977 10.418365 21 Te 8.354999 2.890457 7.710039 5.709353 9.534568 22 Te 10.508019 2.892759 10.238939 7.392778 11.704178 23 Te 7.771751 7.424173 6.747642 2.939561 8.560716 24 Te 6.409151 5.882770 5.084324 2.937220 7.377528 25 Cd 8.752381 4.329601 8.854127 7.702397 9.853668 26 Cd 5.966636 4.249818 5.707565 6.021395 7.117355 27 Cd 3.598402 6.167574 2.475801 4.216352 4.690646 28 Cd 5.507450 7.561294 4.868760 3.987770 6.232584 29 Cd 11.189261 4.568072 11.064657 7.973666 12.325842 30 Cd 8.724625 7.836512 8.094023 4.578311 9.496769 31 Te 10.574772 6.395751 10.836817 9.396057 11.575818 32 Te 7.338781 9.260627 7.124771 6.269815 7.843760 33 Cd 6.747124 4.578633 5.756493 4.488182 7.842938 34 Te 4.716573 6.376227 4.152321 6.323817 5.692084 11 12 13 14 15 11 Te 0.000000 12 Te 5.302069 0.000000 13 H 6.376083 4.086315 0.000000 14 Te 4.817038 4.909224 3.633038 0.000000 15 H 6.652285 4.897755 1.787905 4.947085 0.000000 16 Te 5.298109 7.486523 9.849183 7.227866 10.833210 17 H 8.527550 7.479948 3.533849 4.678668 4.061867 18 Te 5.251122 8.907669 9.386603 5.988686 10.293676 19 Cd 2.893259 7.214710 7.248576 4.442945 7.807893 20 Cd 2.878526 5.489164 7.975777 6.131695 8.617595 21 Te 8.906170 5.308963 6.610876 6.058154 8.276500 22 Te 7.475148 5.270203 8.523544 7.265991 9.829354 23 Te 7.871947 9.373032 7.863545 4.643466 9.070990 24 Te 9.176405 7.762849 6.040979 4.481236 7.686003 25 Cd 5.475073 2.880267 6.712526 6.194120 7.649114 26 Cd 7.221387 2.891106 3.973488 4.626650 5.486012 27 Cd 7.529438 5.718281 3.111913 2.934612 4.726139 28 Cd 5.810945 7.693123 5.772104 2.914658 6.628169 29 Cd 6.133466 6.127213 9.376628 7.560895 10.432006 30 Cd 6.323314 9.376671 8.618714 5.146880 9.558640 31 Te 5.116508 5.125394 8.740316 7.821006 9.338354 32 Te 5.309261 9.014479 7.655283 5.019110 8.054501 33 Cd 9.225726 6.242482 5.590267 5.088429 7.348631 34 Te 8.901162 5.191546 3.515507 5.111794 5.014073 16 17 18 19 20 16 Te 0.000000 17 H 11.892540 0.000000 18 Te 4.428985 10.169321 0.000000 19 Cd 5.392976 8.282806 2.960682 0.000000 20 Cd 2.946058 10.463317 5.267122 4.451852 0.000000 21 Te 8.436194 8.442465 9.705359 9.400601 8.266104 22 Te 5.288673 11.139901 8.433836 8.508797 5.514420 23 Te 8.564025 6.890710 5.349005 5.643656 8.838184 24 Te 9.949205 5.301766 8.629329 8.284115 9.819021 25 Cd 5.510275 9.827928 8.242182 7.325489 4.104629 26 Cd 8.487470 6.583543 9.441093 8.249013 7.313436 27 Cd 9.718812 3.077565 8.669781 7.337467 8.713899 28 Cd 8.266301 5.155571 5.325712 4.013330 7.562036 29 Cd 2.866143 11.973821 6.886629 7.175051 3.486465 30 Cd 6.907578 8.419305 2.851569 3.573640 7.250107 31 Te 4.549135 11.799543 8.009258 7.240472 2.900526 32 Te 8.105608 7.407068 4.502818 2.915598 7.333788 33 Cd 9.717563 6.273660 9.689816 9.170706 9.388237 34 Te 10.829994 4.758005 10.812112 9.452707 9.656126 21 22 23 24 25 21 Te 0.000000 22 Te 4.475935 0.000000 23 Te 8.615518 9.940921 0.000000 24 Te 5.374658 8.645515 4.711282 0.000000 25 Cd 5.372071 2.945819 9.919291 8.837846 0.000000 26 Cd 2.940849 5.301693 8.508502 5.628593 4.428866 27 Cd 5.478961 8.372277 5.719458 2.966191 7.581195 28 Cd 8.580132 9.657658 2.923013 5.352292 8.774339 29 Cd 6.922862 2.869850 9.914805 9.951733 3.476043 30 Cd 9.728538 9.760092 2.895167 7.080059 9.478800 31 Te 8.090363 4.561414 11.129860 11.092009 2.891005 32 Te 10.790787 10.873704 4.672573 8.132671 9.744399 33 Cd 2.863142 6.937000 7.073551 2.878154 7.251625 34 Te 4.502390 8.046167 8.405764 4.640013 7.269594 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.118327 0.000000 28 Cd 7.488107 4.672275 0.000000 29 Cd 7.121466 9.516581 9.451801 0.000000 30 Cd 9.352799 7.358525 3.309303 8.902071 0.000000 31 Te 7.216518 9.844977 9.875058 2.975660 9.931502 32 Te 9.563684 7.329964 2.842375 9.907869 3.038202 33 Cd 3.529257 3.399585 7.151545 8.893796 8.873966 34 Te 2.901451 2.872207 7.433983 9.846804 9.949132 31 32 33 34 31 Te 0.000000 32 Te 10.039028 0.000000 33 Cd 9.903007 9.780078 0.000000 34 Te 9.955869 9.935812 3.015305 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.439650 -0.247857 3.023434 2 16 0 -1.923400 0.302915 4.356076 3 52 0 0.057560 0.206455 -3.473069 4 6 0 -2.967086 -1.297217 4.503655 5 48 0 1.846331 2.110857 -2.247460 6 6 0 -4.434072 -0.964341 4.469876 7 48 0 0.995289 -2.338920 -2.498565 8 8 0 -4.979163 -0.905132 3.142715 9 48 0 -2.594917 0.649757 -2.311866 10 8 0 -5.177530 -0.743337 5.423173 11 52 0 2.118057 2.135824 3.086512 12 52 0 1.138361 -3.066841 2.795993 13 1 0 -2.697792 -1.996151 3.710063 14 52 0 -1.901477 0.388827 1.087711 15 1 0 -2.736552 -1.732800 5.478041 16 52 0 4.649953 1.905750 -1.561770 17 1 0 -5.934366 -0.668117 3.211060 18 52 0 1.312009 4.809792 -1.360337 19 48 0 0.668323 3.998518 1.413315 20 48 0 4.166838 1.249221 1.269277 21 52 0 -0.598897 -4.687187 -1.951796 22 52 0 3.648471 -3.280140 -1.833143 23 52 0 -3.786452 3.316913 -1.983927 24 52 0 -4.764697 -1.291278 -1.922386 25 48 0 3.419763 -2.781478 1.061142 26 48 0 -0.805081 -4.103021 0.923066 27 48 0 -4.065952 -1.587696 0.945048 28 48 0 -3.178509 2.998688 0.857402 29 48 0 5.159210 -0.901567 -1.288993 30 48 0 -1.532089 4.969540 -1.229828 31 52 0 5.746693 -1.158340 1.616774 32 52 0 -1.884888 5.362390 1.762140 33 48 0 -3.269382 -3.725856 -1.575057 34 52 0 -3.661062 -4.404114 1.336750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0117317 0.0113453 0.0083616 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3336.1019227657 Hartrees. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12287 LenP2D= 30695. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.141716716 A.U. after 9 cycles Convg = 0.9422D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12287 LenP2D= 30695. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000057000 0.000031525 0.000008372 2 16 -0.000006526 -0.000009305 -0.000000172 3 52 -0.000003182 -0.000001625 -0.000007006 4 6 -0.000010551 0.000009006 -0.000006551 5 48 -0.000001661 -0.000004707 -0.000000092 6 6 -0.000032137 -0.000013386 0.000051939 7 48 -0.000010425 -0.000010351 -0.000002781 8 8 0.000016560 0.000004006 -0.000047307 9 48 0.000002668 -0.000006000 0.000008940 10 8 0.000008114 0.000004582 -0.000012048 11 52 -0.000007962 0.000007193 -0.000006348 12 52 -0.000008611 0.000008367 0.000015106 13 1 0.000001234 -0.000003465 0.000000088 14 52 -0.000043438 -0.000038671 0.000001626 15 1 0.000002127 -0.000000659 -0.000002946 16 52 -0.000008793 0.000002323 -0.000005727 17 1 0.000005335 0.000000116 -0.000003130 18 52 0.000001870 0.000002524 -0.000015886 19 48 0.000004587 0.000011949 0.000032648 20 48 0.000002414 0.000005794 0.000003433 21 52 0.000012677 -0.000003757 -0.000015346 22 52 0.000012049 -0.000004399 0.000003768 23 52 0.000016096 -0.000003223 0.000001150 24 52 0.000012688 -0.000029766 0.000016238 25 48 -0.000007129 -0.000002556 -0.000001011 26 48 -0.000003697 -0.000011172 -0.000002172 27 48 0.000003672 0.000040513 -0.000005825 28 48 0.000008623 0.000038672 -0.000008810 29 48 -0.000009981 -0.000008570 0.000007069 30 48 -0.000009465 -0.000011236 -0.000008252 31 52 0.000002366 0.000007571 0.000009393 32 52 0.000001234 -0.000012374 -0.000005833 33 48 -0.000003369 0.000012176 -0.000002583 34 52 -0.000004388 -0.000011095 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057000 RMS 0.000015429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000092163 RMS 0.000009988 Search for a local minimum. Step number 81 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 69 71 72 73 74 75 76 77 78 79 80 81 DE= -1.42D-06 DEPred=-2.48D-07 R= 5.72D+00 SS= 1.41D+00 RLast= 7.65D-03 DXNew= 6.8288D-01 2.2957D-02 Trust test= 5.72D+00 RLast= 7.65D-03 DXMaxT set to 4.06D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 ITU= -1 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 1 0 0 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.00171 0.00314 0.00383 0.00601 0.00696 Eigenvalues --- 0.00908 0.00941 0.01130 0.01230 0.01299 Eigenvalues --- 0.01415 0.01624 0.01730 0.01853 0.01871 Eigenvalues --- 0.02033 0.02169 0.02546 0.02706 0.02783 Eigenvalues --- 0.03136 0.03656 0.03866 0.04069 0.04499 Eigenvalues --- 0.04591 0.04736 0.05116 0.05233 0.05624 Eigenvalues --- 0.05711 0.06027 0.06103 0.06199 0.06332 Eigenvalues --- 0.06377 0.06483 0.06553 0.06666 0.06788 Eigenvalues --- 0.06949 0.07020 0.07111 0.07195 0.07234 Eigenvalues --- 0.07307 0.07385 0.07485 0.07640 0.07650 Eigenvalues --- 0.07692 0.07728 0.07861 0.08010 0.08086 Eigenvalues --- 0.08179 0.08295 0.08362 0.08432 0.08437 Eigenvalues --- 0.08724 0.08932 0.08979 0.09052 0.09417 Eigenvalues --- 0.09619 0.09742 0.10550 0.10720 0.11190 Eigenvalues --- 0.11605 0.12203 0.12927 0.13351 0.13565 Eigenvalues --- 0.13827 0.14293 0.14624 0.15318 0.15711 Eigenvalues --- 0.16560 0.17211 0.19339 0.20214 0.20454 Eigenvalues --- 0.25345 0.26014 0.27876 0.30425 0.33582 Eigenvalues --- 0.37379 0.38345 0.44405 0.55657 0.85537 Eigenvalues --- 1.99857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-6.42278953D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.90686 -1.17355 0.10980 0.21555 -0.05866 Iteration 1 RMS(Cart)= 0.00049684 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.23126 0.00003 0.00042 0.00020 0.00061 5.23188 R2 12.32776 0.00000 0.00059 0.00124 0.00183 12.32958 R3 5.51041 0.00000 -0.00004 -0.00010 -0.00014 5.51027 R4 5.50511 0.00001 0.00016 0.00006 0.00022 5.50533 R5 5.86524 0.00002 0.00009 0.00021 0.00030 5.86554 R6 3.62093 0.00002 0.00024 0.00002 0.00026 3.62118 R7 5.45361 0.00000 0.00006 -0.00003 0.00003 5.45364 R8 5.44685 0.00000 0.00014 -0.00003 0.00011 5.44696 R9 5.53549 -0.00001 -0.00019 0.00002 -0.00017 5.53532 R10 2.84339 0.00002 0.00000 0.00001 0.00000 2.84339 R11 2.06216 0.00000 0.00001 -0.00002 -0.00001 2.06215 R12 2.06344 0.00000 0.00002 -0.00002 0.00000 2.06345 R13 5.46799 0.00000 -0.00006 0.00005 0.00000 5.46798 R14 5.46282 0.00000 0.00032 -0.00004 0.00029 5.46311 R15 2.71357 -0.00004 0.00005 -0.00007 -0.00002 2.71355 R16 2.32240 0.00001 0.00001 0.00001 0.00001 2.32242 R17 5.46217 -0.00001 -0.00011 -0.00004 -0.00014 5.46203 R18 5.46652 0.00000 -0.00013 0.00003 -0.00010 5.46642 R19 1.86429 0.00000 0.00003 -0.00001 0.00002 1.86431 R20 5.55497 0.00000 -0.00015 -0.00009 -0.00024 5.55473 R21 5.55054 -0.00001 -0.00004 0.00002 -0.00002 5.55052 R22 5.46747 0.00000 0.00009 0.00001 0.00011 5.46757 R23 5.43963 0.00000 -0.00012 0.00003 -0.00010 5.43953 R24 5.44291 0.00000 -0.00003 0.00002 -0.00002 5.44290 R25 5.46340 0.00000 0.00019 -0.00006 0.00013 5.46353 R26 5.54561 -0.00001 0.00020 -0.00018 0.00002 5.54563 R27 5.50791 -0.00002 -0.00043 -0.00015 -0.00059 5.50732 R28 5.56724 0.00000 -0.00012 0.00006 -0.00006 5.56718 R29 5.41622 -0.00001 0.00002 -0.00008 -0.00006 5.41616 R30 5.59488 -0.00002 -0.00036 -0.00007 -0.00043 5.59445 R31 5.38868 0.00000 0.00019 0.00000 0.00019 5.38888 R32 5.50968 0.00001 0.00015 0.00001 0.00016 5.50984 R33 5.48120 0.00000 0.00016 -0.00006 0.00010 5.48130 R34 5.55740 -0.00001 0.00002 0.00002 0.00003 5.55743 R35 5.41055 0.00000 -0.00012 -0.00006 -0.00018 5.41037 R36 5.56679 0.00000 -0.00010 0.00008 -0.00001 5.56678 R37 5.42323 -0.00001 -0.00015 -0.00009 -0.00024 5.42299 R38 5.52369 0.00001 0.00026 0.00015 0.00042 5.52411 R39 5.47107 -0.00001 0.00001 -0.00012 -0.00011 5.47096 R40 5.60529 0.00001 0.00000 0.00016 0.00017 5.60545 R41 5.43892 0.00001 0.00010 0.00011 0.00021 5.43914 R42 5.46321 0.00001 0.00023 0.00000 0.00022 5.46343 R43 5.48295 0.00000 -0.00011 0.00006 -0.00004 5.48291 R44 5.42768 -0.00001 -0.00043 0.00002 -0.00041 5.42728 R45 5.37131 0.00000 0.00016 0.00000 0.00016 5.37147 A1 1.99934 -0.00001 -0.00028 -0.00030 -0.00058 1.99876 A2 1.89471 0.00000 0.00008 0.00008 0.00016 1.89487 A3 2.02067 0.00000 0.00005 -0.00003 0.00001 2.02068 A4 1.17618 0.00000 0.00009 -0.00013 -0.00003 1.17615 A5 1.56912 0.00000 -0.00011 0.00002 -0.00009 1.56903 A6 1.57448 0.00000 -0.00010 0.00000 -0.00010 1.57439 A7 0.82365 0.00000 -0.00036 -0.00017 -0.00054 0.82311 A8 2.28453 0.00000 0.00008 0.00007 0.00015 2.28468 A9 1.85455 0.00001 0.00014 0.00007 0.00021 1.85476 A10 1.90786 -0.00001 -0.00055 -0.00021 -0.00076 1.90710 A11 1.91334 0.00009 -0.00005 0.00009 0.00004 1.91338 A12 1.14475 0.00000 -0.00001 -0.00020 -0.00021 1.14454 A13 1.14038 0.00000 -0.00008 -0.00022 -0.00030 1.14008 A14 1.23323 0.00000 0.00038 -0.00010 0.00028 1.23351 A15 1.81060 0.00000 0.00009 -0.00020 -0.00011 1.81049 A16 1.86820 0.00000 0.00010 -0.00022 -0.00012 1.86808 A17 1.86943 0.00000 0.00015 -0.00017 -0.00002 1.86940 A18 1.92258 -0.00001 -0.00009 0.00003 -0.00005 1.92253 A19 1.92244 0.00000 -0.00008 0.00005 -0.00002 1.92242 A20 1.86174 0.00000 0.00001 -0.00005 -0.00004 1.86170 A21 1.94547 0.00002 0.00006 0.00001 0.00007 1.94554 A22 1.89033 -0.00002 0.00004 -0.00002 0.00002 1.89035 A23 1.91915 0.00000 0.00006 -0.00003 0.00003 1.91918 A24 2.28422 0.00000 -0.00012 0.00005 -0.00007 2.28415 A25 2.25474 0.00000 0.00010 0.00009 0.00020 2.25494 A26 1.74421 0.00000 0.00002 -0.00014 -0.00012 1.74409 A27 1.98228 0.00005 -0.00002 0.00008 0.00006 1.98233 A28 2.22960 -0.00003 0.00003 -0.00006 -0.00004 2.22956 A29 2.07130 -0.00001 0.00000 -0.00002 -0.00002 2.07128 A30 2.21675 0.00001 0.00009 0.00011 0.00020 2.21695 A31 2.29628 0.00000 -0.00014 0.00002 -0.00013 2.29615 A32 1.77012 0.00000 0.00005 -0.00013 -0.00008 1.77004 A33 1.88959 0.00000 0.00002 0.00005 0.00007 1.88966 A34 2.15146 0.00001 0.00022 0.00008 0.00031 2.15177 A35 2.24142 -0.00001 -0.00013 -0.00003 -0.00016 2.24126 A36 1.86019 0.00000 0.00016 -0.00007 0.00009 1.86028 A37 1.79811 0.00000 0.00014 -0.00002 0.00012 1.79822 A38 1.71554 0.00000 0.00008 -0.00003 0.00006 1.71559 A39 1.76180 0.00000 -0.00002 -0.00002 -0.00004 1.76176 A40 1.71240 0.00000 -0.00010 -0.00007 -0.00017 1.71223 A41 1.80921 0.00000 0.00015 -0.00009 0.00006 1.80927 A42 1.74950 0.00001 0.00024 0.00009 0.00033 1.74984 A43 2.03588 0.00000 0.00031 0.00012 0.00043 2.03631 A44 2.16935 -0.00002 -0.00063 -0.00029 -0.00092 2.16843 A45 1.85052 0.00002 -0.00008 -0.00013 -0.00022 1.85030 A46 1.65552 0.00001 0.00017 0.00014 0.00030 1.65583 A47 1.83811 0.00000 0.00009 -0.00004 0.00005 1.83816 A48 1.28638 0.00000 0.00004 -0.00006 -0.00002 1.28636 A49 1.64271 -0.00001 -0.00015 0.00000 -0.00015 1.64256 A50 1.82420 0.00000 -0.00001 -0.00004 -0.00005 1.82415 A51 1.32393 0.00000 0.00009 -0.00005 0.00004 1.32397 A52 2.22591 0.00001 0.00024 0.00006 0.00030 2.22621 A53 2.30604 -0.00001 -0.00032 -0.00009 -0.00041 2.30563 A54 1.74598 0.00000 0.00006 0.00003 0.00008 1.74607 A55 2.28464 -0.00001 -0.00016 -0.00013 -0.00028 2.28435 A56 2.17450 0.00000 0.00010 0.00010 0.00020 2.17470 A57 1.78317 0.00000 0.00003 0.00000 0.00003 1.78320 A58 1.63305 0.00001 0.00021 0.00009 0.00030 1.63334 A59 1.84059 0.00000 0.00009 -0.00006 0.00003 1.84062 A60 1.30703 0.00000 0.00013 -0.00004 0.00010 1.30713 A61 1.67068 0.00000 0.00000 0.00005 0.00004 1.67073 A62 1.83047 0.00000 0.00010 -0.00003 0.00007 1.83054 A63 1.28104 0.00000 0.00012 -0.00004 0.00009 1.28112 A64 1.49608 -0.00001 -0.00014 -0.00006 -0.00020 1.49588 A65 1.80427 0.00000 0.00025 -0.00001 0.00023 1.80450 A66 1.21003 0.00000 0.00000 -0.00004 -0.00004 1.20998 A67 1.59100 0.00001 0.00035 0.00005 0.00040 1.59140 A68 1.76318 0.00001 0.00039 0.00001 0.00040 1.76358 A69 1.24129 -0.00002 -0.00023 -0.00007 -0.00030 1.24099 A70 2.26076 0.00000 -0.00005 -0.00005 -0.00010 2.26066 A71 2.18633 0.00001 0.00021 0.00009 0.00030 2.18664 A72 1.79403 -0.00001 -0.00012 -0.00005 -0.00017 1.79386 A73 2.28809 -0.00001 -0.00037 -0.00017 -0.00054 2.28756 A74 2.22246 0.00002 0.00038 0.00024 0.00061 2.22307 A75 1.75970 0.00000 -0.00004 -0.00002 -0.00006 1.75963 A76 1.72484 -0.00001 -0.00012 -0.00009 -0.00021 1.72463 A77 2.15296 0.00001 -0.00004 -0.00006 -0.00010 2.15286 A78 1.83696 0.00001 0.00031 -0.00001 0.00030 1.83726 A79 1.83944 0.00000 0.00034 0.00001 0.00036 1.83979 A80 2.11773 0.00002 0.00051 0.00021 0.00072 2.11846 A81 1.88971 -0.00001 -0.00022 -0.00011 -0.00032 1.88938 A82 2.34651 0.00000 -0.00004 -0.00002 -0.00007 2.34644 A83 2.39311 -0.00001 -0.00012 -0.00005 -0.00017 2.39295 A84 1.57539 -0.00001 -0.00011 -0.00001 -0.00013 1.57526 A85 1.54226 0.00000 -0.00020 -0.00010 -0.00030 1.54196 A86 2.42297 -0.00001 -0.00025 -0.00004 -0.00029 2.42268 A87 1.58835 -0.00001 -0.00024 -0.00016 -0.00040 1.58795 D1 1.52804 -0.00001 -0.00013 0.00034 0.00021 1.52825 D2 -3.03232 -0.00001 -0.00034 0.00028 -0.00005 -3.03237 D3 -0.26983 -0.00001 0.00013 0.00055 0.00068 -0.26915 D4 1.49899 -0.00002 -0.00049 0.00027 -0.00022 1.49877 D5 2.02728 -0.00001 -0.00013 0.00003 -0.00010 2.02718 D6 -2.16684 0.00000 0.00006 0.00010 0.00016 -2.16669 D7 -0.06753 0.00000 0.00002 0.00010 0.00012 -0.06740 D8 0.09981 0.00000 -0.00012 -0.00002 -0.00014 0.09968 D9 2.18887 0.00000 0.00007 0.00005 0.00012 2.18899 D10 -1.99500 0.00000 0.00003 0.00005 0.00009 -1.99491 D11 -2.18472 0.00000 -0.00020 -0.00009 -0.00028 -2.18500 D12 -0.09566 0.00000 -0.00001 -0.00002 -0.00003 -0.09569 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-1.83966 0.00000 0.00080 -0.00007 0.00073 -1.83893 D87 -0.66045 0.00000 0.00071 -0.00012 0.00059 -0.65986 D88 1.54370 0.00000 -0.00017 0.00000 -0.00017 1.54352 D89 2.72291 0.00000 -0.00026 -0.00005 -0.00032 2.72259 D90 1.75339 -0.00001 -0.00077 0.00016 -0.00061 1.75278 D91 0.51444 0.00001 -0.00059 0.00022 -0.00036 0.51408 D92 -1.64658 -0.00001 0.00034 0.00011 0.00045 -1.64613 D93 -2.88553 0.00001 0.00052 0.00017 0.00069 -2.88483 D94 -1.82137 0.00000 -0.00006 0.00001 -0.00004 -1.82141 D95 1.18751 0.00000 -0.00038 0.00004 -0.00034 1.18716 D96 -0.05379 0.00000 0.00006 -0.00002 0.00003 -0.05376 D97 2.95508 0.00000 -0.00027 0.00000 -0.00027 2.95482 D98 1.78821 0.00000 0.00004 -0.00004 -0.00001 1.78820 D99 -0.99393 0.00000 0.00014 0.00007 0.00021 -0.99371 D100 -0.04576 0.00000 -0.00012 -0.00001 -0.00013 -0.04589 D101 -2.82789 0.00000 -0.00002 0.00010 0.00009 -2.82781 D102 -1.79439 0.00000 -0.00016 0.00001 -0.00015 -1.79454 D103 0.98521 0.00000 -0.00002 -0.00001 -0.00003 0.98518 D104 0.04790 0.00000 0.00001 -0.00007 -0.00006 0.04784 D105 2.82749 0.00000 0.00016 -0.00010 0.00006 2.82755 D106 1.74942 0.00000 -0.00006 0.00017 0.00011 1.74954 D107 -1.18596 -0.00001 0.00015 -0.00015 0.00000 -1.18596 D108 -0.01405 0.00000 -0.00006 0.00024 0.00018 -0.01387 D109 -2.94944 0.00000 0.00015 -0.00008 0.00007 -2.94937 D110 -2.54833 -0.00001 -0.00066 -0.00026 -0.00092 -2.54925 D111 -0.54310 0.00000 -0.00037 -0.00038 -0.00076 -0.54385 D112 1.23669 0.00000 0.00009 0.00022 0.00031 1.23701 D113 -3.04126 0.00001 0.00038 0.00011 0.00048 -3.04078 D114 2.49536 0.00000 0.00044 0.00021 0.00065 2.49601 D115 0.34416 0.00000 0.00005 0.00020 0.00025 0.34440 D116 -1.35258 0.00000 0.00008 -0.00012 -0.00003 -1.35261 D117 2.77941 0.00000 -0.00031 -0.00013 -0.00044 2.77896 D118 -0.61010 0.00000 0.00008 -0.00004 0.00005 -0.61005 D119 2.23073 0.00000 0.00001 -0.00011 -0.00009 2.23064 D120 -2.43498 0.00000 0.00003 0.00005 0.00008 -2.43490 D121 0.40585 0.00000 -0.00004 -0.00002 -0.00006 0.40579 D122 0.14641 0.00000 -0.00033 0.00003 -0.00031 0.14610 D123 1.72856 0.00000 -0.00017 0.00017 0.00000 1.72856 D124 0.78410 0.00000 -0.00006 0.00011 0.00005 0.78416 D125 -2.25765 0.00000 0.00021 0.00010 0.00032 -2.25734 D126 2.59835 0.00000 -0.00003 0.00007 0.00004 2.59839 D127 -0.44341 0.00000 0.00024 0.00006 0.00030 -0.44311 D128 -0.13681 -0.00001 -0.00011 -0.00014 -0.00025 -0.13706 D129 -1.71888 0.00000 0.00002 -0.00014 -0.00012 -1.71900 D130 -1.42989 0.00000 0.00014 -0.00003 0.00011 -1.42978 D131 1.60493 0.00001 -0.00010 -0.00001 -0.00011 1.60483 D132 1.22217 -0.00001 -0.00015 -0.00011 -0.00026 1.22191 D133 -1.64395 0.00000 -0.00003 0.00001 -0.00002 -1.64398 D134 -0.68959 0.00000 0.00009 -0.00031 -0.00023 -0.68981 D135 2.28550 0.00000 -0.00003 -0.00003 -0.00006 2.28544 D136 -2.52318 0.00000 0.00005 -0.00023 -0.00018 -2.52336 D137 0.45190 0.00001 -0.00007 0.00006 -0.00001 0.45189 D138 0.18140 -0.00001 -0.00034 -0.00010 -0.00044 0.18096 D139 1.74437 0.00000 -0.00010 0.00000 -0.00011 1.74426 D140 0.63207 0.00000 -0.00001 0.00002 0.00001 0.63208 D141 -2.20850 -0.00001 -0.00018 0.00001 -0.00017 -2.20867 D142 2.44460 0.00000 0.00010 -0.00002 0.00007 2.44468 D143 -0.39596 -0.00001 -0.00008 -0.00003 -0.00011 -0.39606 D144 -0.13891 0.00000 0.00026 -0.00008 0.00018 -0.13873 D145 -1.73817 0.00000 0.00026 -0.00013 0.00013 -1.73804 D146 0.00701 -0.00001 -0.00012 -0.00006 -0.00018 0.00683 D147 2.29724 0.00000 0.00061 0.00014 0.00075 2.29799 D148 -1.84363 -0.00001 -0.00044 -0.00007 -0.00052 -1.84415 D149 0.44660 0.00000 0.00029 0.00012 0.00041 0.44701 D150 0.31377 0.00000 -0.00026 0.00005 -0.00021 0.31356 D151 1.71198 -0.00001 -0.00052 -0.00003 -0.00054 1.71144 D152 0.05241 0.00000 -0.00035 -0.00018 -0.00053 0.05189 D153 -2.18594 -0.00001 -0.00037 -0.00007 -0.00044 -2.18637 D154 1.81968 0.00001 -0.00004 -0.00019 -0.00023 1.81945 D155 -0.41868 0.00000 -0.00007 -0.00007 -0.00014 -0.41881 D156 -0.23462 0.00000 0.00046 0.00005 0.00050 -0.23412 D157 -1.76055 0.00000 0.00026 0.00001 0.00028 -1.76027 D158 -1.22116 0.00000 -0.00003 0.00005 0.00002 -1.22114 D159 1.63655 0.00000 0.00008 0.00002 0.00010 1.63665 D160 1.34370 0.00000 0.00001 0.00013 0.00015 1.34385 D161 -1.64014 0.00000 0.00022 -0.00009 0.00013 -1.64001 D162 -0.29682 0.00001 0.00012 0.00027 0.00039 -0.29643 D163 1.65285 0.00001 0.00020 0.00010 0.00030 1.65315 D164 0.42377 0.00000 0.00026 -0.00007 0.00019 0.42396 D165 -1.70363 0.00000 -0.00042 -0.00014 -0.00057 -1.70419 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003919 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-1.278058D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.824424 1.367362 0.389158 2 16 0 0.980213 -0.365902 -1.597848 3 52 0 0.280701 -0.500278 6.447077 4 6 0 -0.805987 0.082730 -2.127209 5 48 0 3.115750 -0.384895 5.919962 6 6 0 -1.549688 -1.156828 -2.544828 7 48 0 -0.657663 2.126807 5.721711 8 8 0 -2.197451 -1.832353 -1.455780 9 48 0 -0.872870 -2.387916 4.527151 10 8 0 -1.648965 -1.629764 -3.674803 11 52 0 4.637011 0.839255 0.948615 12 52 0 0.235509 3.786843 0.718915 13 1 0 -1.319077 0.602190 -1.316215 14 52 0 0.244314 -1.056743 1.512202 15 1 0 -0.719752 0.739761 -2.995070 16 52 0 4.996097 1.802782 6.145559 17 1 0 -2.644685 -2.636080 -1.812553 18 52 0 4.892016 -2.477329 5.012105 19 48 0 4.580405 -1.792789 2.148783 20 48 0 4.914657 2.498798 3.284090 21 52 0 -3.238052 2.808212 4.611942 22 52 0 0.597338 4.727541 5.891708 23 52 0 0.307269 -5.015205 3.939871 24 52 0 -3.585188 -2.416291 3.400332 25 48 0 1.516906 4.793553 3.093877 26 48 0 -2.248553 2.824721 1.842588 27 48 0 -2.621633 -1.163536 0.890158 28 48 0 1.189044 -3.812360 1.425724 29 48 0 3.414764 4.184476 5.941837 30 48 0 3.155378 -4.498852 3.997434 31 52 0 4.342932 5.341399 3.362250 32 52 0 3.941541 -4.422641 1.063917 33 48 0 -4.232287 0.387854 3.449877 34 52 0 -4.249418 1.176479 0.539466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.768589 0.000000 3 Te 6.524535 8.076397 0.000000 4 C 3.860239 1.916247 8.662516 0.000000 5 Cd 5.943713 7.815264 2.885943 8.964132 0.000000 6 C 5.134632 2.814735 9.199769 1.504659 9.696127 7 Cd 5.930737 7.903934 2.882406 8.112077 4.537246 8 O 5.460535 3.502600 8.388731 2.460595 9.204717 9 Cd 6.204876 6.711040 2.929167 7.098526 4.675586 10 O 6.128864 3.581015 10.365897 2.457294 10.784792 11 Te 2.915910 4.616172 7.141770 6.297559 5.341074 12 Te 2.913294 4.813238 7.154950 4.785979 7.262925 13 H 3.657237 2.510627 8.002715 1.091243 8.544255 14 Te 3.103910 3.269743 4.966284 3.955609 5.303289 15 H 4.280153 2.462641 9.575633 1.091929 9.770042 16 Te 6.586748 8.988374 5.256420 10.249948 2.893532 17 H 6.391246 4.282487 9.018926 3.297233 9.901628 18 Te 6.750067 7.965664 5.218439 9.486356 2.890952 19 Cd 4.547336 5.388380 6.215574 7.128457 4.283593 20 Cd 4.382958 6.893452 6.361799 8.236827 4.301113 21 Te 6.748082 8.150474 5.166764 7.665464 7.230328 22 Te 6.563124 9.065495 5.266763 9.372653 5.699141 23 Te 7.459657 7.261901 5.164431 8.002358 5.766117 24 Te 7.255833 7.073103 5.281937 6.672539 7.441618 25 Cd 4.375941 6.994304 6.387238 7.405905 6.112232 26 Cd 4.563497 5.695753 6.217239 5.035753 7.463402 27 Cd 5.140415 4.449683 6.304190 3.735539 7.669601 28 Cd 5.320498 4.589518 6.083499 5.636950 5.971423 29 Cd 6.426318 9.136730 5.659023 9.987421 4.579197 30 Cd 7.014525 7.288333 5.500283 8.613626 4.541182 31 Te 5.565530 8.275490 7.755197 9.181456 6.390486 32 Te 6.201743 5.684328 7.600335 7.281529 6.369184 33 Cd 6.856470 7.295055 5.489904 6.552597 7.790514 34 Te 6.078700 5.856286 7.631079 4.490508 9.253828 6 7 8 9 10 6 C 0.000000 7 Cd 8.939443 0.000000 8 O 1.435951 8.340400 0.000000 9 Cd 7.210170 4.675041 6.152936 0.000000 10 O 1.228970 10.168037 2.294764 8.273401 0.000000 11 Te 7.379955 7.243881 7.721947 7.319791 8.184470 12 Te 6.186989 5.346162 6.497997 7.338857 7.224655 13 H 2.157965 7.231482 2.591914 6.579115 3.263952 14 Te 4.437111 5.354299 3.920804 3.479948 5.551385 15 H 2.118623 8.826666 3.341972 8.147982 2.634412 16 Te 11.275168 5.678876 11.078884 7.390937 12.344178 17 H 1.980766 9.132277 0.986551 6.587318 2.339253 18 Te 10.017311 7.245726 9.618215 5.785939 10.907116 19 Cd 7.746772 7.454287 7.676833 5.979047 8.529114 20 Cd 9.440744 6.093531 9.581613 7.675978 10.418846 21 Te 8.354129 2.890382 7.709406 5.709730 9.533675 22 Te 10.507648 2.892705 10.238586 7.392784 11.703817 23 Te 7.770887 7.423906 6.746645 2.939434 8.559867 24 Te 6.408934 5.882087 5.084154 2.937209 7.377338 25 Cd 8.752487 4.329641 8.854290 7.703168 9.853769 26 Cd 5.965783 4.250365 5.707029 6.022538 7.116428 27 Cd 3.598366 6.166639 2.476019 4.217226 4.690663 28 Cd 5.506159 7.559070 4.867427 3.987402 6.231645 29 Cd 11.189227 4.568054 11.064535 7.973799 12.325847 30 Cd 8.723988 7.836567 8.093240 4.578584 9.496136 31 Te 10.575608 6.395828 10.837561 9.397015 11.576703 32 Te 7.337722 9.259752 7.123600 6.269979 7.842792 33 Cd 6.746768 4.578550 5.756331 4.488997 7.842538 34 Te 4.716539 6.376479 4.152668 6.325157 5.691873 11 12 13 14 15 11 Te 0.000000 12 Te 5.302288 0.000000 13 H 6.376569 4.086626 0.000000 14 Te 4.817491 4.908127 3.632657 0.000000 15 H 6.652628 4.898053 1.787923 4.946954 0.000000 16 Te 5.297693 7.486532 9.848904 7.226639 10.832914 17 H 8.527902 7.480495 3.534117 4.679169 4.062022 18 Te 5.251353 8.908108 9.386626 5.989033 10.293515 19 Cd 2.893314 7.214911 7.248863 4.443949 7.807989 20 Cd 2.878475 5.489409 7.976175 6.131358 8.617925 21 Te 8.905805 5.308390 6.609996 6.055834 8.275684 22 Te 7.474751 5.270068 8.523223 7.263789 9.829137 23 Te 7.872038 9.373141 7.862987 4.644025 9.070161 24 Te 9.176822 7.763157 6.040886 4.480904 7.685867 25 Cd 5.474822 2.880258 6.712618 6.192507 7.649258 26 Cd 7.221652 2.891175 3.972608 4.624857 5.485183 27 Cd 7.530106 5.718290 3.111675 2.934620 4.725959 28 Cd 5.809788 7.691340 5.770369 2.914348 6.626367 29 Cd 6.133243 6.127372 9.376639 7.559351 10.432095 30 Cd 6.323443 9.376944 8.618367 5.147697 9.557971 31 Te 5.116778 5.125894 8.741080 7.820330 9.339237 32 Te 5.308910 9.013841 7.654283 5.019932 8.053162 33 Cd 9.226295 6.242795 5.590024 5.087377 7.348407 34 Te 8.902233 5.192377 3.515717 5.111470 5.014202 16 17 18 19 20 16 Te 0.000000 17 H 11.891871 0.000000 18 Te 4.428871 10.168728 0.000000 19 Cd 5.392137 8.282829 2.960457 0.000000 20 Cd 2.946027 10.463575 5.267674 4.451783 0.000000 21 Te 8.435880 8.441951 9.705415 9.400245 8.265929 22 Te 5.288453 11.139537 8.433749 8.508173 5.514182 23 Te 8.563592 6.889459 5.348870 5.643727 8.838457 24 Te 9.948633 5.301606 8.629284 8.284445 9.819317 25 Cd 5.510194 9.828090 8.242372 7.325171 4.104484 26 Cd 8.487925 6.583109 9.441679 8.249231 7.314078 27 Cd 9.718440 3.077916 8.670145 7.338218 8.714313 28 Cd 8.264400 5.154372 5.325076 4.012831 7.560717 29 Cd 2.866109 11.973616 6.886677 7.174516 3.486374 30 Cd 6.907480 8.418230 2.851671 3.573652 7.250589 31 Te 4.549202 11.800236 8.009745 7.240548 2.900578 32 Te 8.105003 7.405690 4.502870 2.915683 7.333652 33 Cd 9.717601 6.273582 9.690342 9.171236 9.388831 34 Te 10.830516 4.758442 10.812984 9.453688 9.657213 21 22 23 24 25 21 Te 0.000000 22 Te 4.475694 0.000000 23 Te 8.615499 9.940569 0.000000 24 Te 5.374378 8.644931 4.711335 0.000000 25 Cd 5.371752 2.945813 9.919207 8.837824 0.000000 26 Cd 2.940866 5.302376 8.508540 5.628620 4.429526 27 Cd 5.477812 8.371503 5.719665 2.966279 7.580949 28 Cd 8.578061 9.655312 2.923234 5.351764 8.772227 29 Cd 6.922621 2.869725 9.914562 9.951317 3.476164 30 Cd 9.728656 9.760030 2.895110 7.080171 9.478914 31 Te 8.090123 4.561190 11.130116 11.092263 2.891122 32 Te 10.789822 10.872769 4.672278 8.132399 9.743605 33 Cd 2.863046 6.936908 7.073945 2.878267 7.251905 34 Te 4.502274 8.046588 8.406134 4.640447 7.270401 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.117342 0.000000 28 Cd 7.486100 4.671655 0.000000 29 Cd 7.122214 9.516238 9.449788 0.000000 30 Cd 9.353104 7.358896 3.309294 8.902145 0.000000 31 Te 7.217390 9.845333 9.873624 2.975607 9.931983 32 Te 9.562837 7.329884 2.842461 9.907274 3.037990 33 Cd 3.529433 3.398997 7.150512 8.893907 8.874531 34 Te 2.901429 2.871992 7.433091 9.847505 9.949770 31 32 33 34 31 Te 0.000000 32 Te 10.038921 0.000000 33 Cd 9.903518 9.779832 0.000000 34 Te 9.957066 9.935643 3.015413 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.439944 -0.248670 3.023850 2 16 0 -1.922966 0.306331 4.355661 3 52 0 0.057477 0.206747 -3.473524 4 6 0 -2.969408 -1.292153 4.503346 5 48 0 1.849335 2.108018 -2.247522 6 6 0 -4.435817 -0.956738 4.469547 7 48 0 0.990647 -2.340159 -2.498471 8 8 0 -4.980768 -0.896188 3.142400 9 48 0 -2.594224 0.654866 -2.312622 10 8 0 -5.178910 -0.734605 5.422876 11 52 0 2.122398 2.132077 3.086514 12 52 0 1.133363 -3.069036 2.795848 13 1 0 -2.701253 -1.991579 3.709805 14 52 0 -1.899805 0.390695 1.087089 15 1 0 -2.739597 -1.728015 5.477780 16 52 0 4.652637 1.898058 -1.562000 17 1 0 -5.935494 -0.657200 3.210706 18 52 0 1.320014 4.807999 -1.360095 19 48 0 0.675836 3.997394 1.413397 20 48 0 4.169440 1.241985 1.269106 21 52 0 -0.607201 -4.685754 -1.951326 22 52 0 3.642308 -3.285879 -1.833600 23 52 0 -3.780934 3.323818 -1.982946 24 52 0 -4.766889 -1.282799 -1.922520 25 48 0 3.415031 -2.787192 1.060786 26 48 0 -0.812753 -4.101620 0.923605 27 48 0 -4.068488 -1.581254 0.944878 28 48 0 -3.171897 3.002734 0.858053 29 48 0 5.157291 -0.910101 -1.289699 30 48 0 -1.523871 4.972631 -1.228796 31 52 0 5.745279 -1.168390 1.615778 32 52 0 -1.875433 5.364830 1.763187 33 48 0 -3.276154 -3.720293 -1.575023 34 52 0 -3.669255 -4.398232 1.336778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0117318 0.0113454 0.0083618 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3336.1274145331 Hartrees. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12287 LenP2D= 30692. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.141717577 A.U. after 8 cycles Convg = 0.8535D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12287 LenP2D= 30692. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000036133 0.000022832 0.000005749 2 16 -0.000037812 0.000008739 0.000006124 3 52 0.000002368 0.000003304 -0.000003281 4 6 0.000021472 0.000001631 -0.000006019 5 48 0.000002640 -0.000009553 -0.000001830 6 6 -0.000030172 -0.000032287 0.000043018 7 48 -0.000008059 -0.000017798 -0.000000920 8 8 0.000019172 0.000014421 -0.000030001 9 48 0.000001685 -0.000001880 0.000002159 10 8 0.000008761 0.000010817 -0.000010586 11 52 -0.000005965 0.000004023 -0.000013458 12 52 -0.000002517 0.000003806 0.000004650 13 1 0.000001925 -0.000003858 0.000001969 14 52 -0.000031798 -0.000026196 -0.000007694 15 1 -0.000000610 -0.000002087 -0.000000167 16 52 -0.000004046 0.000003667 -0.000001841 17 1 0.000009073 0.000014550 -0.000001780 18 52 -0.000006069 0.000006202 -0.000007158 19 48 0.000003149 0.000008757 0.000022042 20 48 -0.000000927 0.000011547 0.000007024 21 52 0.000005013 0.000001524 -0.000010802 22 52 0.000003133 0.000000563 0.000006041 23 52 0.000011002 0.000002744 -0.000003965 24 52 0.000002694 -0.000019865 0.000006755 25 48 -0.000003600 0.000000733 0.000003887 26 48 0.000006772 -0.000005368 0.000006918 27 48 0.000014317 0.000005686 -0.000012927 28 48 0.000009606 0.000013423 -0.000005482 29 48 -0.000006355 -0.000008607 0.000010711 30 48 -0.000006577 -0.000008879 -0.000002939 31 52 -0.000002100 -0.000001976 -0.000000269 32 52 -0.000001611 0.000000140 -0.000008255 33 48 -0.000001762 0.000003647 0.000005375 34 52 -0.000008936 -0.000004398 -0.000003047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043018 RMS 0.000012334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000044268 RMS 0.000005619 Search for a local minimum. Step number 82 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 69 71 72 73 74 75 76 77 78 79 80 81 82 DE= -8.61D-07 DEPred=-1.28D-07 R= 6.74D+00 Trust test= 6.74D+00 RLast= 5.85D-03 DXMaxT set to 4.06D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 ITU= 0 -1 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 1 0 ITU= 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.00169 0.00312 0.00384 0.00556 0.00683 Eigenvalues --- 0.00926 0.00943 0.01157 0.01232 0.01298 Eigenvalues --- 0.01425 0.01634 0.01741 0.01808 0.01869 Eigenvalues --- 0.02058 0.02186 0.02504 0.02636 0.02764 Eigenvalues --- 0.02949 0.03271 0.03647 0.04100 0.04504 Eigenvalues --- 0.04588 0.04745 0.05098 0.05218 0.05486 Eigenvalues --- 0.05699 0.06022 0.06083 0.06204 0.06280 Eigenvalues --- 0.06361 0.06491 0.06602 0.06633 0.06793 Eigenvalues --- 0.06965 0.06982 0.07094 0.07182 0.07208 Eigenvalues --- 0.07310 0.07364 0.07515 0.07620 0.07651 Eigenvalues --- 0.07690 0.07734 0.07862 0.08022 0.08034 Eigenvalues --- 0.08183 0.08251 0.08320 0.08386 0.08590 Eigenvalues --- 0.08729 0.08937 0.08979 0.09051 0.09407 Eigenvalues --- 0.09681 0.09762 0.10489 0.10720 0.11168 Eigenvalues --- 0.11608 0.12143 0.12941 0.13352 0.13557 Eigenvalues --- 0.13948 0.14248 0.14589 0.14890 0.15710 Eigenvalues --- 0.16517 0.17034 0.19346 0.20153 0.20480 Eigenvalues --- 0.24897 0.25674 0.28271 0.29906 0.32802 Eigenvalues --- 0.37367 0.38336 0.44474 0.56146 0.85469 Eigenvalues --- 1.97189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda=-2.57073399D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48954 -0.42616 -0.30802 0.27533 -0.03069 Iteration 1 RMS(Cart)= 0.00027434 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.23188 0.00000 0.00034 0.00006 0.00040 5.23227 R2 12.32958 0.00000 0.00055 -0.00012 0.00043 12.33001 R3 5.51027 0.00000 -0.00011 -0.00010 -0.00020 5.51007 R4 5.50533 0.00000 0.00007 -0.00006 0.00001 5.50534 R5 5.86554 0.00002 0.00038 0.00023 0.00061 5.86615 R6 3.62118 -0.00002 0.00012 -0.00010 0.00002 3.62120 R7 5.45364 0.00000 0.00002 -0.00002 -0.00001 5.45363 R8 5.44696 0.00000 0.00002 -0.00008 -0.00006 5.44690 R9 5.53532 0.00000 -0.00011 0.00001 -0.00010 5.53522 R10 2.84339 0.00000 0.00000 0.00002 0.00002 2.84341 R11 2.06215 0.00000 0.00000 0.00001 0.00000 2.06215 R12 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 R13 5.46798 0.00000 -0.00001 0.00003 0.00002 5.46800 R14 5.46311 -0.00001 0.00008 -0.00007 0.00001 5.46312 R15 2.71355 -0.00004 -0.00008 -0.00004 -0.00013 2.71343 R16 2.32242 0.00000 0.00001 0.00001 0.00002 2.32244 R17 5.46203 0.00000 -0.00005 -0.00004 -0.00009 5.46194 R18 5.46642 0.00001 -0.00003 0.00003 0.00000 5.46643 R19 1.86431 -0.00001 0.00001 -0.00001 0.00000 1.86431 R20 5.55473 0.00000 -0.00003 -0.00008 -0.00011 5.55461 R21 5.55052 0.00000 -0.00001 -0.00003 -0.00003 5.55049 R22 5.46757 0.00000 0.00007 0.00005 0.00013 5.46770 R23 5.43953 0.00000 -0.00001 0.00006 0.00005 5.43958 R24 5.44290 0.00000 0.00001 0.00001 0.00002 5.44292 R25 5.46353 0.00000 0.00001 0.00002 0.00003 5.46356 R26 5.54563 -0.00001 -0.00011 -0.00003 -0.00014 5.54549 R27 5.50732 -0.00001 -0.00030 -0.00014 -0.00045 5.50687 R28 5.56718 0.00000 -0.00003 -0.00004 -0.00007 5.56711 R29 5.41616 -0.00001 -0.00008 0.00000 -0.00008 5.41608 R30 5.59445 -0.00001 -0.00024 -0.00012 -0.00036 5.59409 R31 5.38888 0.00000 0.00008 0.00009 0.00017 5.38905 R32 5.50984 0.00001 0.00011 0.00004 0.00015 5.50999 R33 5.48130 -0.00001 0.00005 -0.00007 -0.00002 5.48128 R34 5.55743 -0.00001 -0.00013 -0.00009 -0.00022 5.55721 R35 5.41037 0.00000 -0.00008 0.00004 -0.00004 5.41033 R36 5.56678 0.00000 -0.00001 0.00002 0.00000 5.56678 R37 5.42299 0.00000 -0.00013 -0.00001 -0.00014 5.42285 R38 5.52411 0.00001 0.00017 0.00006 0.00023 5.52434 R39 5.47096 -0.00001 -0.00013 -0.00007 -0.00020 5.47077 R40 5.60545 0.00001 0.00019 0.00001 0.00019 5.60565 R41 5.43914 0.00001 0.00016 0.00005 0.00022 5.43935 R42 5.46343 0.00000 0.00010 -0.00003 0.00007 5.46350 R43 5.48291 0.00001 0.00002 0.00008 0.00010 5.48301 R44 5.42728 0.00000 -0.00024 0.00005 -0.00020 5.42708 R45 5.37147 0.00000 0.00005 -0.00004 0.00001 5.37149 A1 1.99876 -0.00002 -0.00027 -0.00004 -0.00032 1.99844 A2 1.89487 0.00001 0.00013 0.00001 0.00015 1.89502 A3 2.02068 0.00000 -0.00006 -0.00005 -0.00011 2.02057 A4 1.17615 -0.00002 -0.00007 -0.00011 -0.00018 1.17596 A5 1.56903 0.00000 0.00000 -0.00001 -0.00001 1.56902 A6 1.57439 0.00000 -0.00002 -0.00001 -0.00003 1.57436 A7 0.82311 0.00000 -0.00020 0.00007 -0.00013 0.82298 A8 2.28468 0.00000 0.00004 0.00007 0.00011 2.28479 A9 1.85476 0.00001 0.00009 0.00006 0.00015 1.85492 A10 1.90710 0.00000 -0.00026 -0.00008 -0.00033 1.90677 A11 1.91338 0.00003 0.00009 0.00014 0.00023 1.91361 A12 1.14454 0.00000 -0.00007 0.00003 -0.00004 1.14450 A13 1.14008 0.00000 -0.00012 0.00001 -0.00011 1.13997 A14 1.23351 0.00000 0.00012 0.00011 0.00023 1.23374 A15 1.81049 0.00000 -0.00003 0.00006 0.00004 1.81053 A16 1.86808 0.00000 -0.00004 0.00005 0.00001 1.86809 A17 1.86940 0.00000 0.00000 0.00004 0.00005 1.86945 A18 1.92253 0.00000 -0.00002 -0.00005 -0.00007 1.92246 A19 1.92242 0.00000 -0.00004 -0.00001 -0.00004 1.92238 A20 1.86170 0.00000 -0.00001 0.00005 0.00003 1.86173 A21 1.94554 0.00000 0.00002 -0.00001 0.00001 1.94555 A22 1.89035 0.00000 -0.00001 0.00002 0.00001 1.89036 A23 1.91918 0.00000 0.00005 0.00001 0.00006 1.91924 A24 2.28415 0.00000 -0.00003 -0.00004 -0.00007 2.28408 A25 2.25494 0.00000 0.00007 -0.00001 0.00006 2.25500 A26 1.74409 0.00000 -0.00004 0.00005 0.00001 1.74410 A27 1.98233 0.00000 0.00004 -0.00003 0.00001 1.98234 A28 2.22956 -0.00001 -0.00005 -0.00001 -0.00006 2.22950 A29 2.07128 0.00002 0.00001 0.00004 0.00005 2.07133 A30 2.21695 0.00000 0.00009 0.00005 0.00014 2.21709 A31 2.29615 0.00000 -0.00007 -0.00005 -0.00012 2.29603 A32 1.77004 0.00000 -0.00002 0.00000 -0.00002 1.77002 A33 1.88966 -0.00001 0.00009 -0.00005 0.00004 1.88969 A34 2.15177 0.00000 0.00013 0.00004 0.00017 2.15194 A35 2.24126 0.00000 -0.00005 -0.00003 -0.00008 2.24118 A36 1.86028 0.00000 0.00000 0.00004 0.00004 1.86032 A37 1.79822 0.00000 -0.00001 0.00005 0.00005 1.79827 A38 1.71559 0.00000 0.00002 -0.00003 -0.00001 1.71558 A39 1.76176 0.00000 -0.00004 -0.00007 -0.00011 1.76165 A40 1.71223 0.00000 -0.00005 -0.00002 -0.00007 1.71216 A41 1.80927 0.00000 -0.00004 -0.00003 -0.00007 1.80920 A42 1.74984 0.00000 0.00012 0.00003 0.00015 1.74999 A43 2.03631 0.00000 0.00014 0.00020 0.00034 2.03665 A44 2.16843 -0.00001 -0.00035 -0.00010 -0.00045 2.16798 A45 1.85030 0.00001 -0.00007 0.00005 -0.00002 1.85028 A46 1.65583 0.00000 0.00013 0.00000 0.00013 1.65596 A47 1.83816 0.00000 -0.00001 0.00003 0.00002 1.83818 A48 1.28636 0.00000 0.00001 0.00004 0.00004 1.28640 A49 1.64256 0.00000 -0.00006 -0.00007 -0.00013 1.64243 A50 1.82415 0.00000 -0.00002 0.00004 0.00002 1.82417 A51 1.32397 0.00000 0.00004 0.00004 0.00008 1.32405 A52 2.22621 0.00001 0.00013 0.00013 0.00026 2.22647 A53 2.30563 -0.00001 -0.00014 -0.00014 -0.00028 2.30535 A54 1.74607 0.00000 0.00001 0.00001 0.00002 1.74609 A55 2.28435 -0.00001 -0.00010 0.00000 -0.00011 2.28424 A56 2.17470 0.00000 0.00007 -0.00002 0.00006 2.17476 A57 1.78320 0.00001 0.00000 0.00002 0.00003 1.78323 A58 1.63334 0.00000 0.00009 0.00001 0.00010 1.63344 A59 1.84062 0.00000 -0.00002 0.00001 -0.00001 1.84062 A60 1.30713 0.00000 0.00005 0.00004 0.00009 1.30722 A61 1.67073 0.00000 0.00000 -0.00003 -0.00002 1.67070 A62 1.83054 0.00000 0.00001 0.00003 0.00003 1.83057 A63 1.28112 0.00000 0.00005 0.00004 0.00009 1.28121 A64 1.49588 0.00000 -0.00008 0.00002 -0.00006 1.49583 A65 1.80450 0.00000 0.00006 0.00008 0.00014 1.80464 A66 1.20998 0.00000 -0.00001 0.00003 0.00001 1.21000 A67 1.59140 0.00000 0.00010 0.00007 0.00017 1.59157 A68 1.76358 0.00000 0.00009 0.00008 0.00017 1.76375 A69 1.24099 0.00000 -0.00016 0.00004 -0.00013 1.24086 A70 2.26066 0.00000 -0.00002 0.00001 -0.00001 2.26065 A71 2.18664 0.00000 0.00010 -0.00002 0.00008 2.18672 A72 1.79386 0.00000 -0.00007 0.00001 -0.00006 1.79380 A73 2.28756 0.00000 -0.00019 -0.00007 -0.00027 2.28729 A74 2.22307 0.00000 0.00024 0.00013 0.00037 2.22344 A75 1.75963 0.00000 -0.00002 -0.00002 -0.00005 1.75959 A76 1.72463 -0.00001 -0.00009 0.00003 -0.00006 1.72457 A77 2.15286 0.00000 -0.00004 -0.00011 -0.00015 2.15271 A78 1.83726 0.00000 0.00015 0.00000 0.00015 1.83742 A79 1.83979 0.00000 0.00010 0.00007 0.00017 1.83996 A80 2.11846 0.00000 0.00026 0.00012 0.00038 2.11883 A81 1.88938 0.00000 -0.00012 -0.00002 -0.00014 1.88925 A82 2.34644 0.00000 0.00003 -0.00001 0.00001 2.34646 A83 2.39295 0.00000 -0.00004 -0.00005 -0.00009 2.39285 A84 1.57526 0.00000 -0.00004 0.00002 -0.00003 1.57523 A85 1.54196 0.00000 -0.00011 -0.00002 -0.00013 1.54182 A86 2.42268 0.00000 -0.00006 -0.00005 -0.00011 2.42257 A87 1.58795 0.00000 -0.00014 -0.00003 -0.00017 1.58778 D1 1.52825 -0.00001 0.00000 -0.00004 -0.00003 1.52821 D2 -3.03237 -0.00001 -0.00004 -0.00005 -0.00010 -3.03247 D3 -0.26915 0.00000 0.00022 0.00003 0.00025 -0.26889 D4 1.49877 -0.00001 -0.00008 -0.00009 -0.00017 1.49860 D5 2.02718 0.00000 0.00004 0.00001 0.00005 2.02723 D6 -2.16669 0.00000 0.00015 0.00007 0.00022 -2.16647 D7 -0.06740 0.00000 0.00014 0.00004 0.00018 -0.06722 D8 0.09968 0.00000 -0.00006 0.00001 -0.00006 0.09962 D9 2.18899 0.00000 0.00005 0.00007 0.00012 2.18910 D10 -1.99491 0.00000 0.00004 0.00004 0.00007 -1.99484 D11 -2.18500 0.00000 -0.00010 -0.00006 -0.00017 -2.18517 D12 -0.09569 0.00000 0.00001 0.00000 0.00000 -0.09568 D13 2.00360 0.00000 0.00000 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1.62410 0.00000 0.00005 -0.00001 0.00004 1.62413 D51 -1.52893 0.00000 -0.00011 0.00000 -0.00011 -1.52904 D52 2.57530 0.00000 -0.00009 -0.00002 -0.00011 2.57518 D53 -0.57773 0.00000 -0.00025 -0.00001 -0.00026 -0.57799 D54 0.60307 0.00000 -0.00003 -0.00013 -0.00016 0.60291 D55 -2.54996 0.00000 -0.00019 -0.00011 -0.00031 -2.55026 D56 1.77114 0.00000 -0.00025 -0.00015 -0.00040 1.77074 D57 -1.66653 0.00000 0.00014 0.00008 0.00022 -1.66631 D58 0.80161 0.00000 -0.00027 -0.00022 -0.00049 0.80112 D59 -2.63606 0.00000 0.00012 0.00001 0.00014 -2.63592 D60 2.73435 0.00000 -0.00031 -0.00011 -0.00042 2.73393 D61 -0.70332 0.00000 0.00008 0.00013 0.00021 -0.70311 D62 1.52781 0.00000 -0.00022 0.00009 -0.00014 1.52767 D63 -1.60893 0.00000 -0.00015 0.00009 -0.00006 -1.60899 D64 -0.61175 0.00000 -0.00018 0.00014 -0.00004 -0.61180 D65 2.53469 0.00000 -0.00010 0.00014 0.00003 2.53473 D66 -2.72536 0.00000 -0.00025 0.00012 -0.00013 -2.72549 D67 0.42109 0.00000 -0.00018 0.00012 -0.00005 0.42103 D68 -1.70943 0.00000 -0.00002 0.00006 0.00004 -1.70940 D69 -0.41064 0.00000 0.00002 0.00010 0.00011 -0.41052 D70 1.43622 0.00000 0.00001 0.00004 0.00005 1.43627 D71 2.73502 0.00000 0.00005 0.00008 0.00013 2.73515 D72 1.61892 0.00000 0.00011 0.00003 0.00014 1.61907 D73 0.28475 0.00000 0.00008 0.00001 0.00009 0.28484 D74 -1.52663 0.00000 0.00008 0.00005 0.00013 -1.52650 D75 -2.86080 0.00000 0.00005 0.00003 0.00008 -2.86073 D76 -3.12475 0.00000 0.00012 -0.00001 0.00011 -3.12464 D77 0.01247 0.00000 0.00005 -0.00001 0.00004 0.01251 D78 -1.69020 0.00000 -0.00001 0.00011 0.00010 -1.69010 D79 -0.37582 0.00000 0.00007 0.00015 0.00022 -0.37560 D80 1.46012 0.00000 0.00012 0.00010 0.00022 1.46034 D81 2.77450 0.00000 0.00019 0.00014 0.00034 2.77483 D82 1.69418 0.00000 0.00021 0.00002 0.00023 1.69441 D83 0.39718 0.00000 0.00016 -0.00002 0.00014 0.39732 D84 -1.45673 0.00000 0.00008 0.00003 0.00011 -1.45662 D85 -2.75373 0.00000 0.00003 -0.00001 0.00002 -2.75370 D86 -1.83893 0.00000 0.00026 0.00020 0.00047 -1.83846 D87 -0.65986 0.00000 0.00022 0.00022 0.00044 -0.65942 D88 1.54352 0.00000 -0.00004 0.00002 -0.00002 1.54351 D89 2.72259 0.00000 -0.00009 0.00004 -0.00004 2.72255 D90 1.75278 0.00000 -0.00022 -0.00006 -0.00028 1.75251 D91 0.51408 0.00000 -0.00006 -0.00011 -0.00017 0.51390 D92 -1.64613 0.00000 0.00014 0.00015 0.00029 -1.64584 D93 -2.88483 0.00000 0.00030 0.00010 0.00039 -2.88444 D94 -1.82141 0.00000 -0.00005 0.00005 0.00000 -1.82141 D95 1.18716 0.00000 -0.00005 0.00004 -0.00001 1.18715 D96 -0.05376 0.00000 -0.00004 0.00001 -0.00003 -0.05379 D97 2.95482 0.00000 -0.00004 0.00001 -0.00004 2.95478 D98 1.78820 0.00000 -0.00004 0.00005 0.00001 1.78821 D99 -0.99371 0.00000 0.00006 0.00003 0.00009 -0.99362 D100 -0.04589 0.00000 -0.00003 0.00001 -0.00002 -0.04591 D101 -2.82781 0.00000 0.00007 0.00000 0.00007 -2.82774 D102 -1.79454 0.00000 -0.00002 -0.00001 -0.00003 -1.79457 D103 0.98518 0.00000 0.00001 -0.00003 -0.00003 0.98515 D104 0.04784 0.00000 -0.00005 -0.00005 -0.00009 0.04774 D105 2.82755 0.00000 -0.00003 -0.00006 -0.00009 2.82746 D106 1.74954 0.00000 0.00014 0.00014 0.00028 1.74982 D107 -1.18596 0.00000 -0.00004 -0.00010 -0.00014 -1.18610 D108 -0.01387 0.00000 0.00017 0.00016 0.00033 -0.01354 D109 -2.94937 0.00000 -0.00001 -0.00008 -0.00008 -2.94945 D110 -2.54925 0.00000 -0.00035 0.00014 -0.00020 -2.54946 D111 -0.54385 0.00000 -0.00025 0.00012 -0.00013 -0.54398 D112 1.23701 0.00000 0.00015 0.00001 0.00016 1.23716 D113 -3.04078 0.00000 0.00025 -0.00002 0.00023 -3.04054 D114 2.49601 0.00000 0.00024 -0.00012 0.00012 2.49613 D115 0.34440 0.00000 0.00013 -0.00025 -0.00013 0.34428 D116 -1.35261 0.00000 -0.00006 0.00018 0.00011 -1.35250 D117 2.77896 0.00000 -0.00017 0.00005 -0.00013 2.77884 D118 -0.61005 0.00000 0.00003 0.00000 0.00003 -0.61002 D119 2.23064 0.00000 -0.00004 0.00001 -0.00003 2.23061 D120 -2.43490 0.00000 0.00007 -0.00002 0.00004 -2.43486 D121 0.40579 0.00000 0.00000 -0.00001 -0.00002 0.40578 D122 0.14610 -0.00001 -0.00015 -0.00010 -0.00025 0.14585 D123 1.72856 0.00000 -0.00001 -0.00010 -0.00011 1.72845 D124 0.78416 0.00000 0.00007 -0.00004 0.00002 0.78418 D125 -2.25734 0.00000 0.00009 -0.00003 0.00006 -2.25728 D126 2.59839 0.00000 0.00006 0.00002 0.00008 2.59847 D127 -0.44311 0.00000 0.00008 0.00003 0.00011 -0.44299 D128 -0.13706 0.00000 -0.00006 0.00002 -0.00004 -0.13710 D129 -1.71900 0.00000 -0.00001 0.00009 0.00008 -1.71892 D130 -1.42978 0.00000 -0.00003 -0.00001 -0.00003 -1.42981 D131 1.60483 0.00000 -0.00002 0.00000 -0.00002 1.60481 D132 1.22191 0.00000 -0.00011 0.00002 -0.00009 1.22182 D133 -1.64398 0.00000 -0.00001 0.00001 0.00000 -1.64398 D134 -0.68981 -0.00001 -0.00019 -0.00017 -0.00036 -0.69018 D135 2.28544 0.00000 -0.00002 0.00004 0.00002 2.28546 D136 -2.52336 0.00000 -0.00015 -0.00018 -0.00033 -2.52369 D137 0.45189 0.00000 0.00003 0.00003 0.00005 0.45194 D138 0.18096 -0.00001 -0.00014 -0.00019 -0.00032 0.18063 D139 1.74426 0.00000 -0.00002 -0.00017 -0.00019 1.74407 D140 0.63208 0.00000 -0.00003 -0.00003 -0.00006 0.63202 D141 -2.20867 0.00000 -0.00007 -0.00001 -0.00008 -2.20875 D142 2.44468 0.00000 -0.00002 0.00001 -0.00001 2.44466 D143 -0.39606 0.00000 -0.00006 0.00003 -0.00004 -0.39610 D144 -0.13873 0.00000 0.00008 0.00007 0.00015 -0.13859 D145 -1.73804 0.00000 0.00007 0.00009 0.00016 -1.73788 D146 0.00683 -0.00001 -0.00006 -0.00013 -0.00019 0.00664 D147 2.29799 0.00000 0.00024 0.00006 0.00030 2.29829 D148 -1.84415 -0.00001 -0.00017 -0.00020 -0.00037 -1.84452 D149 0.44701 0.00000 0.00014 -0.00001 0.00013 0.44714 D150 0.31356 0.00000 -0.00009 -0.00012 -0.00022 0.31334 D151 1.71144 0.00000 -0.00021 -0.00012 -0.00033 1.71111 D152 0.05189 0.00000 -0.00017 -0.00009 -0.00025 0.05163 D153 -2.18637 0.00000 -0.00014 0.00002 -0.00012 -2.18649 D154 1.81945 0.00000 -0.00010 -0.00003 -0.00013 1.81932 D155 -0.41881 0.00000 -0.00007 0.00007 0.00000 -0.41881 D156 -0.23412 0.00000 0.00011 0.00015 0.00026 -0.23386 D157 -1.76027 0.00000 0.00007 0.00009 0.00016 -1.76011 D158 -1.22114 0.00000 0.00003 -0.00002 0.00001 -1.22112 D159 1.63665 0.00000 0.00004 -0.00003 0.00002 1.63667 D160 1.34385 0.00000 0.00015 0.00010 0.00025 1.34410 D161 -1.64001 0.00000 0.00004 -0.00007 -0.00003 -1.64004 D162 -0.29643 0.00000 0.00013 -0.00003 0.00010 -0.29633 D163 1.65315 0.00000 0.00011 -0.00004 0.00006 1.65321 D164 0.42396 0.00000 0.00003 0.00017 0.00020 0.42415 D165 -1.70419 0.00000 -0.00019 -0.00001 -0.00020 -1.70440 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001870 0.001800 NO RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-5.770905D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.824827 1.367733 0.389078 2 16 0 0.979983 -0.365886 -1.597642 3 52 0 0.280663 -0.500287 6.447013 4 6 0 -0.806244 0.082585 -2.127089 5 48 0 3.115714 -0.385113 5.919888 6 6 0 -1.549755 -1.157116 -2.544655 7 48 0 -0.657655 2.126713 5.721391 8 8 0 -2.197295 -1.832732 -1.455620 9 48 0 -0.872983 -2.388185 4.527471 10 8 0 -1.648923 -1.630062 -3.674646 11 52 0 4.637250 0.839463 0.948641 12 52 0 0.235732 3.787096 0.718878 13 1 0 -1.319384 0.601989 -1.316090 14 52 0 0.243904 -1.056151 1.512351 15 1 0 -0.720065 0.739580 -2.994983 16 52 0 4.996078 1.802557 6.145539 17 1 0 -2.644334 -2.636600 -1.812320 18 52 0 4.891976 -2.477571 5.012066 19 48 0 4.580528 -1.792546 2.149041 20 48 0 4.914859 2.498949 3.284194 21 52 0 -3.237802 2.808389 4.611347 22 52 0 0.597464 4.727369 5.891751 23 52 0 0.307294 -5.015184 3.939475 24 52 0 -3.585252 -2.416259 3.400569 25 48 0 1.517100 4.793621 3.093946 26 48 0 -2.248378 2.824506 1.842088 27 48 0 -2.621929 -1.163448 0.890212 28 48 0 1.189044 -3.811371 1.425643 29 48 0 3.414801 4.184263 5.942149 30 48 0 3.155341 -4.499084 3.997112 31 52 0 4.343123 5.341531 3.362612 32 52 0 3.941400 -4.422186 1.063607 33 48 0 -4.232441 0.387990 3.449762 34 52 0 -4.249639 1.176447 0.539221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.768800 0.000000 3 Te 6.524761 8.076112 0.000000 4 C 3.860731 1.916259 8.662351 0.000000 5 Cd 5.943796 7.815048 2.885939 8.964058 0.000000 6 C 5.135120 2.814685 9.199562 1.504668 9.695931 7 Cd 5.930626 7.903363 2.882377 8.111670 4.537288 8 O 5.461076 3.502414 8.388521 2.460555 9.204444 9 Cd 6.205755 6.711199 2.929112 7.098756 4.675557 10 O 6.129239 3.580954 10.365697 2.457274 10.784560 11 Te 2.915802 4.616495 7.141910 6.297985 5.341157 12 Te 2.913298 4.813256 7.155081 4.786298 7.263065 13 H 3.657871 2.510605 8.002558 1.091244 8.544228 14 Te 3.104234 3.269608 4.966007 3.955383 5.303203 15 H 4.280528 2.462677 9.575490 1.091929 9.770008 16 Te 6.586559 8.988216 5.256341 10.249958 2.893542 17 H 6.391732 4.282277 9.018648 3.297214 9.901231 18 Te 6.750243 7.965622 5.218518 9.486392 2.890956 19 Cd 4.547386 5.388591 6.215411 7.128725 4.283204 20 Cd 4.382881 6.893682 6.361966 8.237222 4.301350 21 Te 6.747833 8.149679 5.166875 7.664790 7.230346 22 Te 6.563001 9.065240 5.266599 9.372631 5.699109 23 Te 7.459883 7.261415 5.164567 8.001901 5.766006 24 Te 7.256488 7.073013 5.281768 6.672489 7.441470 25 Cd 4.375810 6.994284 6.387275 7.406146 6.112347 26 Cd 4.563379 5.694968 6.217365 5.035102 7.463483 27 Cd 5.141172 4.449639 6.304194 3.735427 7.669680 28 Cd 5.319944 4.588609 6.082975 5.636131 5.970723 29 Cd 6.426309 9.136774 5.658861 9.987672 4.579207 30 Cd 7.014821 7.288126 5.500560 8.613460 4.541299 31 Te 5.565500 8.275835 7.755253 9.182011 6.390668 32 Te 6.201453 5.683819 7.600220 7.281045 6.368923 33 Cd 6.856980 7.294791 5.490050 6.552356 7.790673 34 Te 6.079331 5.856101 7.631322 4.490291 9.254105 6 7 8 9 10 6 C 0.000000 7 Cd 8.939066 0.000000 8 O 1.435884 8.340095 0.000000 9 Cd 7.210307 4.675053 6.153024 0.000000 10 O 1.228980 10.167669 2.294747 8.273546 0.000000 11 Te 7.380276 7.243768 7.722183 7.320411 8.184700 12 Te 6.187394 5.346040 6.498502 7.339531 7.224997 13 H 2.157984 7.231100 2.591923 6.579333 3.263960 14 Te 4.436970 5.353452 3.920636 3.480331 5.551316 15 H 2.118640 8.826279 3.341951 8.148228 2.634373 16 Te 11.275064 5.678880 11.078699 7.390964 12.344025 17 H 1.980730 9.131968 0.986551 6.587286 2.339278 18 Te 10.017161 7.245755 9.617927 5.785981 10.906906 19 Cd 7.746929 7.453914 7.676853 5.979339 8.529231 20 Cd 9.441055 6.093554 9.581860 7.676519 10.419089 21 Te 8.353628 2.890336 7.709134 5.709973 9.533208 22 Te 10.507647 2.892708 10.238626 7.392874 11.703808 23 Te 7.770280 7.423817 6.745963 2.939374 8.559245 24 Te 6.408929 5.881806 5.084240 2.937193 7.377407 25 Cd 8.752753 4.329598 8.854594 7.703624 9.853996 26 Cd 5.965308 4.250448 5.706782 6.022885 7.115959 27 Cd 3.598320 6.166346 2.476122 4.217635 4.690671 28 Cd 5.505393 7.558081 4.866619 3.987324 6.230981 29 Cd 11.189414 4.568056 11.064666 7.973925 12.326006 30 Cd 8.723611 7.836661 8.092739 4.578708 9.495689 31 Te 10.576116 6.395832 10.838011 9.397509 11.577164 32 Te 7.337098 9.259284 7.122875 6.270072 7.842111 33 Cd 6.746643 4.578488 5.756405 4.489383 7.842467 34 Te 4.716479 6.376539 4.152910 6.325705 5.691826 11 12 13 14 15 11 Te 0.000000 12 Te 5.302329 0.000000 13 H 6.377059 4.087100 0.000000 14 Te 4.817947 4.907820 3.632269 0.000000 15 H 6.653042 4.898333 1.787958 4.946710 0.000000 16 Te 5.297553 7.486517 9.848977 7.226465 10.832976 17 H 8.528035 7.481017 3.534148 4.679014 4.062031 18 Te 5.251573 8.908317 9.386705 5.989408 10.293585 19 Cd 2.893381 7.214916 7.249130 4.444542 7.808260 20 Cd 2.878501 5.489480 7.976644 6.131556 8.618342 21 Te 8.905534 5.307976 6.609314 6.054810 8.274976 22 Te 7.474625 5.270064 8.523264 7.263143 9.829160 23 Te 7.872135 9.373233 7.862549 4.644232 9.069701 24 Te 9.177212 7.763568 6.040766 4.480814 7.685811 25 Cd 5.474764 2.880268 6.712960 6.192116 7.649524 26 Cd 7.221532 2.891190 3.971990 4.623818 5.484516 27 Cd 7.530654 5.718694 3.111456 2.934547 4.725816 28 Cd 5.809295 7.690580 5.769494 2.914112 6.625540 29 Cd 6.133285 6.127542 9.376952 7.559076 10.432415 30 Cd 6.323711 9.377191 8.618250 5.148232 9.557811 31 Te 5.116873 5.126037 8.741710 7.820319 9.339852 32 Te 5.308707 9.013496 7.653831 5.020263 8.052653 33 Cd 9.226638 6.243093 5.589727 5.086921 7.348138 34 Te 8.902695 5.192910 3.515477 5.111106 5.013915 16 17 18 19 20 16 Te 0.000000 17 H 11.891574 0.000000 18 Te 4.428893 10.168258 0.000000 19 Cd 5.391609 8.282718 2.960265 0.000000 20 Cd 2.945990 10.463733 5.267999 4.451661 0.000000 21 Te 8.435771 8.441777 9.705423 9.399885 8.265771 22 Te 5.288359 11.139569 8.433732 8.507759 5.514082 23 Te 8.563470 6.888607 5.348761 5.643720 8.838623 24 Te 9.948493 5.301706 8.629257 8.284643 9.819608 25 Cd 5.510170 9.828386 8.242524 7.324959 4.104446 26 Cd 8.488004 6.582945 9.441686 8.248960 7.314207 27 Cd 9.718523 3.078044 8.670372 7.338651 8.714785 28 Cd 8.263602 5.153569 5.324767 4.012620 7.560162 29 Cd 2.866065 11.973682 6.886736 7.174178 3.486428 30 Cd 6.907585 8.417515 2.851762 3.573776 7.250974 31 Te 4.549217 11.800638 8.010012 7.240454 2.900569 32 Te 8.104678 7.404806 4.502827 2.915760 7.333535 33 Cd 9.717704 6.273734 9.690573 9.171425 9.389177 34 Te 10.830794 4.758789 10.813293 9.454009 9.657738 21 22 23 24 25 21 Te 0.000000 22 Te 4.475621 0.000000 23 Te 8.615534 9.940469 0.000000 24 Te 5.374351 8.644798 4.711343 0.000000 25 Cd 5.371475 2.945815 9.919234 8.838008 0.000000 26 Cd 2.940750 5.302780 8.508304 5.628651 4.429829 27 Cd 5.477375 8.371476 5.719635 2.966381 7.581205 28 Cd 8.577115 9.654334 2.923354 5.351689 8.771359 29 Cd 6.922513 2.869650 9.914491 9.951244 3.476326 30 Cd 9.728757 9.760114 2.895005 7.080227 9.479130 31 Te 8.089905 4.561107 11.130240 11.092515 2.891158 32 Te 10.789282 10.872315 4.672151 8.132381 9.743233 33 Cd 2.863025 6.936966 7.074129 2.878383 7.252131 34 Te 4.502139 8.046927 8.406168 4.640717 7.270891 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.116963 0.000000 28 Cd 7.484929 4.671370 0.000000 29 Cd 7.122572 9.516417 9.448967 0.000000 30 Cd 9.353036 7.359086 3.309339 8.902303 0.000000 31 Te 7.217707 9.845784 9.872977 2.975746 9.932327 32 Te 9.562109 7.329851 2.842468 9.906989 3.037969 33 Cd 3.529551 3.398825 7.150119 8.894042 8.874818 34 Te 2.901484 2.871888 7.432587 9.847955 9.949994 31 32 33 34 31 Te 0.000000 32 Te 10.038773 0.000000 33 Cd 9.903810 9.779734 0.000000 34 Te 9.957662 9.935430 3.015495 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.440256 -0.249058 3.024024 2 16 0 -1.922795 0.307441 4.355396 3 52 0 0.057477 0.206855 -3.473524 4 6 0 -2.970564 -1.290188 4.503077 5 48 0 1.850607 2.106910 -2.247506 6 6 0 -4.436680 -0.953457 4.469282 7 48 0 0.988683 -2.340690 -2.498351 8 8 0 -4.981525 -0.892233 3.142196 9 48 0 -2.593981 0.657022 -2.312999 10 8 0 -5.179534 -0.730732 5.422673 11 52 0 2.124274 2.130453 3.086583 12 52 0 1.131413 -3.069966 2.795790 13 1 0 -2.703004 -1.989775 3.709476 14 52 0 -1.899370 0.391381 1.086950 15 1 0 -2.741130 -1.726272 5.477500 16 52 0 4.653789 1.894883 -1.562086 17 1 0 -5.936017 -0.652305 3.210478 18 52 0 1.323276 4.807259 -1.360004 19 48 0 0.679077 3.996801 1.413322 20 48 0 4.170595 1.238946 1.269014 21 52 0 -0.610622 -4.685165 -1.950900 22 52 0 3.639798 -3.288233 -1.833889 23 52 0 -3.778662 3.326698 -1.982426 24 52 0 -4.767852 -1.279243 -1.922788 25 48 0 3.413150 -2.789615 1.060560 26 48 0 -0.815986 -4.100765 0.923873 27 48 0 -4.069800 -1.578535 0.944714 28 48 0 -3.169077 3.004363 0.858437 29 48 0 5.156533 -0.913615 -1.290202 30 48 0 -1.520565 4.973960 -1.228383 31 52 0 5.744728 -1.172585 1.615314 32 52 0 -1.871390 5.365739 1.763721 33 48 0 -3.279003 -3.717996 -1.575079 34 52 0 -3.672756 -4.395694 1.336775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0117320 0.0113452 0.0083618 Standard basis: LANL2DZ (5D, 7F) There are 388 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 388 basis functions, 748 primitive gaussians, 414 cartesian basis functions 136 alpha electrons 135 beta electrons nuclear repulsion energy 3336.1347013355 Hartrees. Warning! Te atom 12 may be hypervalent but has no d functions. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12287 LenP2D= 30692. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 388 RedAO= T NBF= 388 NBsUse= 388 1.00D-06 NBFU= 388 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -969.141717945 A.U. after 8 cycles Convg = 0.6183D-08 -V/T = 2.2244 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 41255 LenC2= 12287 LenP2D= 30692. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000017726 0.000012424 0.000001191 2 16 -0.000032484 0.000013887 0.000006409 3 52 0.000004637 0.000001897 0.000002074 4 6 0.000026137 -0.000002823 -0.000000860 5 48 0.000002044 -0.000008280 -0.000001355 6 6 -0.000010910 -0.000017211 0.000017448 7 48 -0.000005977 -0.000016877 0.000000064 8 8 0.000003689 0.000006353 -0.000011036 9 48 0.000002061 0.000000840 -0.000004329 10 8 0.000003684 0.000009582 -0.000004300 11 52 -0.000003177 -0.000000573 -0.000009973 12 52 -0.000001569 0.000001930 0.000001608 13 1 0.000001141 -0.000000363 -0.000002912 14 52 -0.000019184 -0.000011976 -0.000004498 15 1 -0.000001175 -0.000001314 0.000002441 16 52 -0.000000382 0.000000537 0.000002001 17 1 0.000008617 0.000013599 -0.000001685 18 52 -0.000006737 0.000004690 -0.000000011 19 48 0.000001983 0.000005227 0.000009489 20 48 -0.000003431 0.000014319 0.000004763 21 52 -0.000000866 0.000002049 -0.000000150 22 52 -0.000003000 0.000002131 0.000006789 23 52 0.000004698 0.000002526 -0.000004550 24 52 -0.000002844 -0.000008124 -0.000000386 25 48 -0.000001006 0.000001484 0.000006545 26 48 0.000008616 -0.000002549 0.000001944 27 48 0.000015548 -0.000008562 -0.000010550 28 48 0.000010017 -0.000000094 -0.000004190 29 48 -0.000003549 -0.000005068 0.000002036 30 48 0.000000163 -0.000002814 -0.000005646 31 52 -0.000005907 -0.000007038 0.000002987 32 52 -0.000001381 0.000005691 -0.000005076 33 48 0.000001955 -0.000004147 0.000004840 34 52 -0.000009138 -0.000001353 -0.000001126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032484 RMS 0.000007990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025415 RMS 0.000004176 Search for a local minimum. Step number 83 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 69 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= -3.68D-07 DEPred=-5.77D-08 R= 6.37D+00 Trust test= 6.37D+00 RLast= 3.01D-03 DXMaxT set to 4.06D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 ITU= 0 0 -1 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 1 ITU= 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 1 1 1 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.00160 0.00314 0.00397 0.00600 0.00673 Eigenvalues --- 0.00923 0.00953 0.01125 0.01178 0.01302 Eigenvalues --- 0.01430 0.01547 0.01647 0.01760 0.01877 Eigenvalues --- 0.02033 0.02172 0.02429 0.02516 0.02747 Eigenvalues --- 0.02880 0.03192 0.03660 0.04109 0.04506 Eigenvalues --- 0.04560 0.04739 0.05077 0.05211 0.05451 Eigenvalues --- 0.05714 0.06014 0.06062 0.06201 0.06247 Eigenvalues --- 0.06361 0.06494 0.06561 0.06635 0.06796 Eigenvalues --- 0.06864 0.07020 0.07095 0.07152 0.07213 Eigenvalues --- 0.07307 0.07350 0.07512 0.07616 0.07659 Eigenvalues --- 0.07687 0.07735 0.07852 0.07968 0.08026 Eigenvalues --- 0.08158 0.08273 0.08303 0.08380 0.08648 Eigenvalues --- 0.08733 0.08929 0.08991 0.09055 0.09417 Eigenvalues --- 0.09727 0.09777 0.10455 0.10710 0.11166 Eigenvalues --- 0.11620 0.12022 0.12933 0.13283 0.13544 Eigenvalues --- 0.13690 0.14254 0.14545 0.14885 0.15722 Eigenvalues --- 0.16542 0.16958 0.19308 0.19796 0.20498 Eigenvalues --- 0.24502 0.26285 0.27810 0.29742 0.32857 Eigenvalues --- 0.37392 0.38386 0.42668 0.55703 0.85667 Eigenvalues --- 2.06002 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda=-1.21924207D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.66286 -0.50553 -0.58573 0.59543 -0.16703 Iteration 1 RMS(Cart)= 0.00015814 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.23227 -0.00001 0.00019 0.00002 0.00021 5.23248 R2 12.33001 0.00000 0.00007 0.00046 0.00052 12.33054 R3 5.51007 0.00000 -0.00014 -0.00005 -0.00019 5.50988 R4 5.50534 0.00000 -0.00002 -0.00003 -0.00005 5.50528 R5 5.86615 0.00001 0.00038 0.00031 0.00069 5.86684 R6 3.62120 -0.00003 -0.00005 -0.00003 -0.00009 3.62112 R7 5.45363 0.00000 -0.00004 -0.00001 -0.00005 5.45359 R8 5.44690 0.00000 -0.00010 -0.00001 -0.00011 5.44679 R9 5.53522 0.00000 -0.00003 0.00005 0.00002 5.53524 R10 2.84341 0.00000 0.00004 -0.00002 0.00002 2.84343 R11 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R12 2.06345 0.00000 -0.00001 -0.00001 -0.00001 2.06344 R13 5.46800 0.00000 0.00005 0.00002 0.00007 5.46807 R14 5.46312 -0.00001 -0.00010 -0.00003 -0.00013 5.46298 R15 2.71343 -0.00002 -0.00012 0.00001 -0.00011 2.71331 R16 2.32244 0.00000 0.00002 -0.00001 0.00002 2.32245 R17 5.46194 0.00000 -0.00003 -0.00002 -0.00004 5.46190 R18 5.46643 0.00000 0.00005 0.00003 0.00008 5.46651 R19 1.86431 -0.00001 -0.00001 -0.00001 -0.00002 1.86429 R20 5.55461 0.00000 -0.00001 0.00000 -0.00001 5.55460 R21 5.55049 0.00000 0.00000 0.00001 0.00002 5.55051 R22 5.46770 0.00000 0.00006 0.00000 0.00007 5.46776 R23 5.43958 0.00000 0.00008 0.00004 0.00011 5.43969 R24 5.44292 0.00000 0.00004 0.00001 0.00005 5.44296 R25 5.46356 0.00000 -0.00006 0.00000 -0.00006 5.46350 R26 5.54549 -0.00001 -0.00021 -0.00002 -0.00023 5.54526 R27 5.50687 0.00000 -0.00019 0.00001 -0.00018 5.50669 R28 5.56711 0.00000 0.00000 0.00001 0.00001 5.56712 R29 5.41608 0.00000 -0.00009 0.00001 -0.00007 5.41600 R30 5.59409 0.00000 -0.00015 -0.00002 -0.00017 5.59392 R31 5.38905 0.00000 0.00006 0.00001 0.00008 5.38912 R32 5.50999 0.00000 0.00007 -0.00001 0.00005 5.51004 R33 5.48128 -0.00001 -0.00007 -0.00005 -0.00012 5.48116 R34 5.55721 0.00000 -0.00017 0.00005 -0.00012 5.55710 R35 5.41033 0.00000 0.00001 0.00001 0.00001 5.41035 R36 5.56678 0.00000 0.00004 0.00002 0.00006 5.56684 R37 5.42285 0.00000 -0.00006 0.00000 -0.00007 5.42278 R38 5.52434 0.00000 0.00008 0.00001 0.00009 5.52443 R39 5.47077 0.00000 -0.00014 -0.00002 -0.00017 5.47060 R40 5.60565 0.00000 0.00020 0.00001 0.00020 5.60585 R41 5.43935 0.00000 0.00017 -0.00005 0.00012 5.43947 R42 5.46350 0.00000 -0.00001 -0.00003 -0.00004 5.46346 R43 5.48301 0.00001 0.00011 0.00002 0.00014 5.48315 R44 5.42708 0.00000 -0.00002 0.00002 0.00001 5.42709 R45 5.37149 -0.00001 -0.00003 -0.00002 -0.00005 5.37144 A1 1.99844 -0.00001 -0.00014 -0.00014 -0.00028 1.99816 A2 1.89502 0.00001 0.00007 0.00004 0.00011 1.89513 A3 2.02057 0.00000 -0.00009 -0.00002 -0.00011 2.02046 A4 1.17596 -0.00002 -0.00020 -0.00003 -0.00023 1.17574 A5 1.56902 0.00000 0.00006 -0.00002 0.00004 1.56906 A6 1.57436 0.00000 0.00002 0.00000 0.00003 1.57438 A7 0.82298 0.00000 0.00006 -0.00011 -0.00005 0.82293 A8 2.28479 0.00000 0.00004 0.00005 0.00009 2.28488 A9 1.85492 0.00000 0.00011 -0.00003 0.00008 1.85500 A10 1.90677 0.00000 -0.00005 -0.00008 -0.00013 1.90664 A11 1.91361 -0.00001 0.00024 0.00002 0.00027 1.91388 A12 1.14450 0.00000 -0.00006 -0.00002 -0.00008 1.14442 A13 1.13997 0.00000 -0.00007 -0.00005 -0.00012 1.13985 A14 1.23374 0.00000 0.00002 -0.00004 -0.00002 1.23373 A15 1.81053 0.00000 -0.00003 -0.00001 -0.00004 1.81048 A16 1.86809 0.00000 -0.00006 -0.00004 -0.00010 1.86800 A17 1.86945 0.00000 -0.00003 -0.00007 -0.00010 1.86935 A18 1.92246 0.00001 -0.00001 0.00002 0.00002 1.92247 A19 1.92238 0.00000 0.00001 -0.00001 0.00001 1.92238 A20 1.86173 0.00000 0.00000 0.00001 0.00001 1.86174 A21 1.94555 -0.00001 0.00000 0.00000 0.00000 1.94555 A22 1.89036 0.00000 -0.00002 -0.00002 -0.00004 1.89032 A23 1.91924 0.00000 0.00001 0.00000 0.00001 1.91924 A24 2.28408 0.00000 0.00000 0.00001 0.00001 2.28409 A25 2.25500 0.00000 0.00003 0.00000 0.00003 2.25503 A26 1.74410 0.00000 -0.00003 -0.00001 -0.00004 1.74406 A27 1.98234 -0.00001 0.00004 0.00001 0.00004 1.98238 A28 2.22950 0.00000 -0.00008 0.00000 -0.00008 2.22943 A29 2.07133 0.00001 0.00004 -0.00001 0.00003 2.07136 A30 2.21709 0.00000 0.00008 0.00004 0.00012 2.21721 A31 2.29603 0.00000 -0.00004 0.00000 -0.00004 2.29599 A32 1.77002 0.00000 -0.00004 -0.00004 -0.00008 1.76994 A33 1.88969 -0.00001 -0.00001 0.00001 0.00000 1.88969 A34 2.15194 0.00000 0.00006 0.00000 0.00006 2.15200 A35 2.24118 0.00000 -0.00002 0.00000 -0.00002 2.24116 A36 1.86032 0.00000 -0.00004 -0.00002 -0.00006 1.86026 A37 1.79827 0.00000 -0.00004 0.00002 -0.00002 1.79825 A38 1.71558 0.00000 -0.00003 -0.00004 -0.00007 1.71552 A39 1.76165 0.00000 -0.00004 -0.00005 -0.00009 1.76156 A40 1.71216 0.00000 -0.00002 -0.00002 -0.00004 1.71211 A41 1.80920 0.00000 -0.00011 -0.00005 -0.00016 1.80904 A42 1.74999 0.00000 0.00005 -0.00001 0.00003 1.75002 A43 2.03665 0.00000 0.00015 0.00001 0.00016 2.03681 A44 2.16798 0.00000 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0.00000 -0.00012 -0.00003 -0.00016 2.82730 D106 1.74982 0.00000 0.00021 0.00009 0.00030 1.75012 D107 -1.18610 0.00000 -0.00017 -0.00006 -0.00023 -1.18633 D108 -0.01354 0.00000 0.00024 0.00013 0.00038 -0.01316 D109 -2.94945 0.00000 -0.00014 -0.00002 -0.00016 -2.94961 D110 -2.54946 0.00000 0.00008 -0.00012 -0.00004 -2.54950 D111 -0.54398 0.00000 0.00005 -0.00021 -0.00016 -0.54414 D112 1.23716 0.00000 0.00005 0.00018 0.00023 1.23739 D113 -3.04054 0.00000 0.00002 0.00009 0.00011 -3.04043 D114 2.49613 0.00000 -0.00012 0.00016 0.00005 2.49617 D115 0.34428 0.00000 -0.00015 0.00017 0.00001 0.34429 D116 -1.35250 0.00000 0.00006 -0.00010 -0.00004 -1.35254 D117 2.77884 0.00000 0.00002 -0.00010 -0.00008 2.77876 D118 -0.61002 0.00000 0.00000 -0.00005 -0.00005 -0.61007 D119 2.23061 0.00000 -0.00006 0.00000 -0.00006 2.23055 D120 -2.43486 0.00000 0.00005 -0.00003 0.00001 -2.43484 D121 0.40578 0.00000 -0.00001 0.00002 0.00000 0.40578 D122 0.14585 0.00000 -0.00007 -0.00001 -0.00007 0.14577 D123 1.72845 0.00000 0.00001 0.00003 0.00004 1.72850 D124 0.78418 0.00000 0.00004 0.00003 0.00007 0.78425 D125 -2.25728 0.00000 -0.00001 -0.00002 -0.00002 -2.25730 D126 2.59847 0.00000 0.00006 0.00006 0.00012 2.59859 D127 -0.44299 0.00000 0.00002 0.00001 0.00003 -0.44296 D128 -0.13710 0.00000 0.00001 -0.00005 -0.00005 -0.13715 D129 -1.71892 0.00000 0.00004 -0.00003 0.00001 -1.71891 D130 -1.42981 0.00000 -0.00005 -0.00008 -0.00013 -1.42995 D131 1.60481 0.00000 0.00001 -0.00001 -0.00001 1.60480 D132 1.22182 0.00000 -0.00007 0.00005 -0.00002 1.22180 D133 -1.64398 0.00000 0.00002 0.00000 0.00002 -1.64396 D134 -0.69018 0.00000 -0.00030 -0.00013 -0.00044 -0.69061 D135 2.28546 0.00000 0.00003 -0.00001 0.00002 2.28548 D136 -2.52369 0.00000 -0.00025 -0.00011 -0.00036 -2.52406 D137 0.45194 0.00000 0.00008 0.00001 0.00010 0.45204 D138 0.18063 0.00000 -0.00017 0.00000 -0.00017 0.18046 D139 1.74407 0.00000 -0.00014 0.00002 -0.00012 1.74396 D140 0.63202 0.00000 -0.00008 0.00004 -0.00003 0.63198 D141 -2.20875 0.00000 0.00000 0.00001 0.00001 -2.20874 D142 2.44466 0.00000 -0.00008 0.00002 -0.00006 2.44460 D143 -0.39610 0.00000 -0.00001 0.00000 -0.00002 -0.39612 D144 -0.13859 0.00000 0.00001 -0.00002 -0.00002 -0.13860 D145 -1.73788 0.00000 0.00001 -0.00004 -0.00002 -1.73790 D146 0.00664 0.00000 -0.00012 0.00000 -0.00012 0.00652 D147 2.29829 0.00000 0.00000 0.00003 0.00002 2.29831 D148 -1.84452 0.00000 -0.00012 -0.00002 -0.00014 -1.84466 D149 0.44714 0.00000 -0.00001 0.00001 0.00000 0.44713 D150 0.31334 0.00000 -0.00007 0.00006 -0.00002 0.31332 D151 1.71111 0.00000 -0.00007 0.00002 -0.00005 1.71106 D152 0.05163 0.00000 -0.00003 -0.00012 -0.00014 0.05149 D153 -2.18649 0.00000 0.00004 0.00000 0.00004 -2.18645 D154 1.81932 -0.00001 -0.00005 -0.00013 -0.00018 1.81914 D155 -0.41881 0.00000 0.00001 -0.00001 0.00001 -0.41880 D156 -0.23386 0.00000 0.00007 -0.00005 0.00002 -0.23384 D157 -1.76011 0.00000 0.00006 -0.00003 0.00003 -1.76008 D158 -1.22112 0.00000 0.00007 -0.00006 0.00002 -1.22111 D159 1.63667 0.00000 0.00000 -0.00002 -0.00002 1.63665 D160 1.34410 0.00000 0.00015 0.00011 0.00026 1.34436 D161 -1.64004 0.00000 -0.00012 -0.00001 -0.00013 -1.64017 D162 -0.29633 0.00000 0.00006 0.00011 0.00017 -0.29616 D163 1.65321 0.00000 0.00001 -0.00001 0.00001 1.65322 D164 0.42415 0.00000 0.00005 -0.00003 0.00003 0.42418 D165 -1.70440 0.00001 0.00000 0.00000 0.00000 -1.70440 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000754 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-2.412710D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.7688 -DE/DX = 0.0 ! ! R2 R(1,3) 6.5248 -DE/DX = 0.0 ! ! R3 R(1,11) 2.9158 -DE/DX = 0.0 ! ! R4 R(1,12) 2.9133 -DE/DX = 0.0 ! ! R5 R(1,14) 3.1042 -DE/DX = 0.0 ! ! R6 R(2,4) 1.9163 -DE/DX = 0.0 ! ! R7 R(3,5) 2.8859 -DE/DX = 0.0 ! ! R8 R(3,7) 2.8824 -DE/DX = 0.0 ! ! R9 R(3,9) 2.9291 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5047 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0912 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0919 -DE/DX = 0.0 ! ! R13 R(5,16) 2.8935 -DE/DX = 0.0 ! ! R14 R(5,18) 2.891 -DE/DX = 0.0 ! ! R15 R(6,8) 1.4359 -DE/DX = 0.0 ! ! R16 R(6,10) 1.229 -DE/DX = 0.0 ! ! R17 R(7,21) 2.8903 -DE/DX = 0.0 ! ! R18 R(7,22) 2.8927 -DE/DX = 0.0 ! ! R19 R(8,17) 0.9866 -DE/DX = 0.0 ! ! R20 R(9,23) 2.9394 -DE/DX = 0.0 ! ! R21 R(9,24) 2.9372 -DE/DX = 0.0 ! ! R22 R(11,19) 2.8934 -DE/DX = 0.0 ! ! R23 R(11,20) 2.8785 -DE/DX = 0.0 ! ! R24 R(12,25) 2.8803 -DE/DX = 0.0 ! ! R25 R(12,26) 2.8912 -DE/DX = 0.0 ! ! R26 R(14,27) 2.9345 -DE/DX = 0.0 ! ! R27 R(14,28) 2.9141 -DE/DX = 0.0 ! ! R28 R(16,20) 2.946 -DE/DX = 0.0 ! ! R29 R(16,29) 2.8661 -DE/DX = 0.0 ! ! R30 R(18,19) 2.9603 -DE/DX = 0.0 ! ! R31 R(18,30) 2.8518 -DE/DX = 0.0 ! ! R32 R(19,32) 2.9158 -DE/DX = 0.0 ! ! R33 R(20,31) 2.9006 -DE/DX = 0.0 ! ! R34 R(21,26) 2.9408 -DE/DX = 0.0 ! ! R35 R(21,33) 2.863 -DE/DX = 0.0 ! ! R36 R(22,25) 2.9458 -DE/DX = 0.0 ! ! R37 R(22,29) 2.8696 -DE/DX = 0.0 ! ! R38 R(23,28) 2.9234 -DE/DX = 0.0 ! ! R39 R(23,30) 2.895 -DE/DX = 0.0 ! ! R40 R(24,27) 2.9664 -DE/DX = 0.0 ! ! R41 R(24,33) 2.8784 -DE/DX = 0.0 ! ! R42 R(25,31) 2.8912 -DE/DX = 0.0 ! ! R43 R(26,34) 2.9015 -DE/DX = 0.0 ! ! R44 R(27,34) 2.8719 -DE/DX = 0.0 ! ! R45 R(28,32) 2.8425 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5023 -DE/DX = 0.0 ! ! A2 A(2,1,11) 108.5767 -DE/DX = 0.0 ! ! A3 A(2,1,12) 115.7701 -DE/DX = 0.0 ! ! A4 A(2,1,14) 67.3778 -DE/DX = 0.0 ! ! A5 A(3,1,11) 89.8983 -DE/DX = 0.0 ! ! A6 A(3,1,12) 90.204 -DE/DX = 0.0 ! ! A7 A(3,1,14) 47.1533 -DE/DX = 0.0 ! ! A8 A(11,1,12) 130.9087 -DE/DX = 0.0 ! ! A9 A(11,1,14) 106.279 -DE/DX = 0.0 ! ! A10 A(12,1,14) 109.2499 -DE/DX = 0.0 ! ! A11 A(1,2,4) 109.6419 -DE/DX = 0.0 ! ! A12 A(1,3,5) 65.5751 -DE/DX = 0.0 ! ! A13 A(1,3,7) 65.3155 -DE/DX = 0.0 ! ! A14 A(1,3,9) 70.6883 -DE/DX = 0.0 ! ! A15 A(5,3,7) 103.7356 -DE/DX = 0.0 ! ! A16 A(5,3,9) 107.0337 -DE/DX = 0.0 ! ! A17 A(7,3,9) 107.1116 -DE/DX = 0.0 ! ! A18 A(2,4,6) 110.1487 -DE/DX = 0.0 ! ! A19 A(2,4,13) 110.1441 -DE/DX = 0.0 ! ! A20 A(2,4,15) 106.6695 -DE/DX = 0.0 ! ! A21 A(6,4,13) 111.4718 -DE/DX = 0.0 ! ! A22 A(6,4,15) 108.3097 -DE/DX = 0.0 ! ! A23 A(13,4,15) 109.9641 -DE/DX = 0.0 ! ! A24 A(3,5,16) 130.868 -DE/DX = 0.0 ! ! A25 A(3,5,18) 129.2021 -DE/DX = 0.0 ! ! A26 A(16,5,18) 99.9295 -DE/DX = 0.0 ! ! A27 A(4,6,8) 113.5799 -DE/DX = 0.0 ! ! A28 A(4,6,10) 127.7411 -DE/DX = 0.0 ! ! A29 A(8,6,10) 118.6784 -DE/DX = 0.0 ! ! A30 A(3,7,21) 127.0301 -DE/DX = 0.0 ! ! A31 A(3,7,22) 131.5529 -DE/DX = 0.0 ! ! A32 A(21,7,22) 101.4147 -DE/DX = 0.0 ! ! A33 A(6,8,17) 108.2715 -DE/DX = 0.0 ! ! A34 A(3,9,23) 123.297 -DE/DX = 0.0 ! ! A35 A(3,9,24) 128.41 -DE/DX = 0.0 ! ! A36 A(23,9,24) 106.5887 -DE/DX = 0.0 ! ! A37 A(1,11,19) 103.0333 -DE/DX = 0.0 ! ! A38 A(1,11,20) 98.2957 -DE/DX = 0.0 ! ! A39 A(19,11,20) 100.9352 -DE/DX = 0.0 ! ! A40 A(1,12,25) 98.0994 -DE/DX = 0.0 ! ! A41 A(1,12,26) 103.6594 -DE/DX = 0.0 ! ! A42 A(25,12,26) 100.2669 -DE/DX = 0.0 ! ! A43 A(1,14,27) 116.6917 -DE/DX = 0.0 ! ! A44 A(1,14,28) 124.216 -DE/DX = 0.0 ! ! A45 A(27,14,28) 106.0133 -DE/DX = 0.0 ! ! A46 A(5,16,20) 94.8795 -DE/DX = 0.0 ! ! A47 A(5,16,29) 105.32 -DE/DX = 0.0 ! ! A48 A(20,16,29) 73.7055 -DE/DX = 0.0 ! ! A49 A(5,18,19) 94.1043 -DE/DX = 0.0 ! ! A50 A(5,18,30) 104.5172 -DE/DX = 0.0 ! ! A51 A(19,18,30) 75.8627 -DE/DX = 0.0 ! ! A52 A(11,19,18) 127.5671 -DE/DX = 0.0 ! ! A53 A(11,19,32) 132.0867 -DE/DX = 0.0 ! ! A54 A(18,19,32) 100.0437 -DE/DX = 0.0 ! ! A55 A(11,20,16) 130.8776 -DE/DX = 0.0 ! ! A56 A(11,20,31) 124.6047 -DE/DX = 0.0 ! ! A57 A(16,20,31) 102.1714 -DE/DX = 0.0 ! ! A58 A(7,21,26) 93.5893 -DE/DX = 0.0 ! ! A59 A(7,21,33) 105.4596 -DE/DX = 0.0 ! ! A60 A(26,21,33) 74.8979 -DE/DX = 0.0 ! ! A61 A(7,22,25) 95.7242 -DE/DX = 0.0 ! ! A62 A(7,22,29) 104.8841 -DE/DX = 0.0 ! ! A63 A(25,22,29) 73.4079 -DE/DX = 0.0 ! ! A64 A(9,23,28) 85.7047 -DE/DX = 0.0 ! ! A65 A(9,23,30) 103.3982 -DE/DX = 0.0 ! ! A66 A(28,23,30) 69.3278 -DE/DX = 0.0 ! ! A67 A(9,24,27) 91.1901 -DE/DX = 0.0 ! ! A68 A(9,24,33) 101.0554 -DE/DX = 0.0 ! ! A69 A(27,24,33) 71.0963 -DE/DX = 0.0 ! ! A70 A(12,25,22) 129.5258 -DE/DX = 0.0 ! ! A71 A(12,25,31) 125.2896 -DE/DX = 0.0 ! ! A72 A(22,25,31) 102.7769 -DE/DX = 0.0 ! ! A73 A(12,26,21) 131.052 -DE/DX = 0.0 ! ! A74 A(12,26,34) 127.3935 -DE/DX = 0.0 ! ! A75 A(21,26,34) 100.817 -DE/DX = 0.0 ! ! A76 A(14,27,24) 98.8108 -DE/DX = 0.0 ! ! A77 A(14,27,34) 123.3411 -DE/DX = 0.0 ! ! A78 A(24,27,34) 105.2762 -DE/DX = 0.0 ! ! A79 A(14,28,23) 105.422 -DE/DX = 0.0 ! ! A80 A(14,28,32) 121.4002 -DE/DX = 0.0 ! ! A81 A(23,28,32) 108.2459 -DE/DX = 0.0 ! ! A82 A(16,29,22) 134.442 -DE/DX = 0.0 ! ! A83 A(18,30,23) 137.1005 -DE/DX = 0.0 ! ! A84 A(20,31,25) 90.2541 -DE/DX = 0.0 ! ! A85 A(19,32,28) 88.3401 -DE/DX = 0.0 ! ! A86 A(21,33,24) 138.8028 -DE/DX = 0.0 ! ! A87 A(26,34,27) 90.9731 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 87.5602 -DE/DX = 0.0 ! ! D2 D(11,1,2,4) -173.7479 -DE/DX = 0.0 ! ! D3 D(12,1,2,4) -15.4064 -DE/DX = 0.0 ! ! D4 D(14,1,2,4) 85.8637 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) 116.152 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) -124.1295 -DE/DX = 0.0 ! ! D7 D(2,1,3,9) -3.8515 -DE/DX = 0.0 ! ! D8 D(11,1,3,5) 5.7078 -DE/DX = 0.0 ! ! D9 D(11,1,3,7) 125.4264 -DE/DX = 0.0 ! ! D10 D(11,1,3,9) -114.2957 -DE/DX = 0.0 ! ! D11 D(12,1,3,5) -125.2008 -DE/DX = 0.0 ! ! D12 D(12,1,3,7) -5.4822 -DE/DX = 0.0 ! ! D13 D(12,1,3,9) 114.7957 -DE/DX = 0.0 ! ! D14 D(14,1,3,5) 118.288 -DE/DX = 0.0 ! ! D15 D(14,1,3,7) -121.9934 -DE/DX = 0.0 ! ! D16 D(14,1,3,9) -1.7155 -DE/DX = 0.0 ! ! D17 D(2,1,11,19) -67.7482 -DE/DX = 0.0 ! ! D18 D(2,1,11,20) -171.0763 -DE/DX = 0.0 ! ! D19 D(3,1,11,19) 48.1599 -DE/DX = 0.0 ! ! D20 D(3,1,11,20) -55.1681 -DE/DX = 0.0 ! ! D21 D(12,1,11,19) 138.3418 -DE/DX = 0.0 ! ! D22 D(12,1,11,20) 35.0137 -DE/DX = 0.0 ! ! D23 D(14,1,11,19) 3.3104 -DE/DX = 0.0 ! ! D24 D(14,1,11,20) -100.0176 -DE/DX = 0.0 ! ! D25 D(2,1,12,25) 173.0314 -DE/DX = 0.0 ! ! D26 D(2,1,12,26) 70.3309 -DE/DX = 0.0 ! ! D27 D(3,1,12,25) 55.4988 -DE/DX = 0.0 ! ! D28 D(3,1,12,26) -47.2017 -DE/DX = 0.0 ! ! D29 D(11,1,12,25) -34.5434 -DE/DX = 0.0 ! ! D30 D(11,1,12,26) -137.244 -DE/DX = 0.0 ! ! D31 D(14,1,12,25) 99.5208 -DE/DX = 0.0 ! ! D32 D(14,1,12,26) -3.1798 -DE/DX = 0.0 ! ! D33 D(2,1,14,27) -68.6518 -DE/DX = 0.0 ! ! D34 D(2,1,14,28) 67.0137 -DE/DX = 0.0 ! ! D35 D(3,1,14,27) 113.4539 -DE/DX = 0.0 ! ! D36 D(3,1,14,28) -110.8806 -DE/DX = 0.0 ! ! D37 D(11,1,14,27) -172.4116 -DE/DX = 0.0 ! ! D38 D(11,1,14,28) -36.7461 -DE/DX = 0.0 ! ! D39 D(12,1,14,27) 42.0418 -DE/DX = 0.0 ! ! D40 D(12,1,14,28) 177.7073 -DE/DX = 0.0 ! ! D41 D(1,2,4,6) -148.0197 -DE/DX = 0.0 ! ! D42 D(1,2,4,13) -24.6595 -DE/DX = 0.0 ! ! D43 D(1,2,4,15) 94.6463 -DE/DX = 0.0 ! ! D44 D(1,3,5,16) 87.729 -DE/DX = 0.0 ! ! D45 D(1,3,5,18) -92.5679 -DE/DX = 0.0 ! ! D46 D(7,3,5,16) 33.4036 -DE/DX = 0.0 ! ! D47 D(7,3,5,18) -146.8933 -DE/DX = 0.0 ! ! D48 D(9,3,5,16) 146.4627 -DE/DX = 0.0 ! ! D49 D(9,3,5,18) -33.8341 -DE/DX = 0.0 ! ! D50 D(1,3,7,21) 93.0561 -DE/DX = 0.0 ! ! D51 D(1,3,7,22) -87.6075 -DE/DX = 0.0 ! ! D52 D(5,3,7,21) 147.5472 -DE/DX = 0.0 ! ! D53 D(5,3,7,22) -33.1163 -DE/DX = 0.0 ! ! D54 D(9,3,7,21) 34.5444 -DE/DX = 0.0 ! ! D55 D(9,3,7,22) -146.1192 -DE/DX = 0.0 ! ! D56 D(1,3,9,23) 101.4557 -DE/DX = 0.0 ! ! D57 D(1,3,9,24) -95.4724 -DE/DX = 0.0 ! ! D58 D(5,3,9,23) 45.9008 -DE/DX = 0.0 ! ! D59 D(5,3,9,24) -151.0272 -DE/DX = 0.0 ! ! D60 D(7,3,9,23) 156.6426 -DE/DX = 0.0 ! ! D61 D(7,3,9,24) -40.2854 -DE/DX = 0.0 ! ! D62 D(2,4,6,8) 87.5291 -DE/DX = 0.0 ! ! D63 D(2,4,6,10) -92.1885 -DE/DX = 0.0 ! ! D64 D(13,4,6,8) -35.0533 -DE/DX = 0.0 ! ! D65 D(13,4,6,10) 145.2291 -DE/DX = 0.0 ! ! D66 D(15,4,6,8) -156.1591 -DE/DX = 0.0 ! ! D67 D(15,4,6,10) 24.1234 -DE/DX = 0.0 ! ! D68 D(3,5,16,20) -97.9412 -DE/DX = 0.0 ! ! D69 D(3,5,16,29) -23.5212 -DE/DX = 0.0 ! ! D70 D(18,5,16,20) 82.2923 -DE/DX = 0.0 ! ! D71 D(18,5,16,29) 156.7123 -DE/DX = 0.0 ! ! D72 D(3,5,18,19) 92.7657 -DE/DX = 0.0 ! ! D73 D(3,5,18,30) 16.3202 -DE/DX = 0.0 ! ! D74 D(16,5,18,19) -87.4622 -DE/DX = 0.0 ! ! D75 D(16,5,18,30) -163.9077 -DE/DX = 0.0 ! ! D76 D(4,6,8,17) -179.0288 -DE/DX = 0.0 ! ! D77 D(10,6,8,17) 0.7167 -DE/DX = 0.0 ! ! D78 D(3,7,21,26) -96.8354 -DE/DX = 0.0 ! ! D79 D(3,7,21,33) -21.5204 -DE/DX = 0.0 ! ! D80 D(22,7,21,26) 83.6711 -DE/DX = 0.0 ! ! D81 D(22,7,21,33) 158.9862 -DE/DX = 0.0 ! ! D82 D(3,7,22,25) 97.0823 -DE/DX = 0.0 ! ! D83 D(3,7,22,29) 22.765 -DE/DX = 0.0 ! ! D84 D(21,7,22,25) -83.4581 -DE/DX = 0.0 ! ! D85 D(21,7,22,29) -157.7754 -DE/DX = 0.0 ! ! D86 D(3,9,23,28) -105.3359 -DE/DX = 0.0 ! ! D87 D(3,9,23,30) -37.7818 -DE/DX = 0.0 ! ! D88 D(24,9,23,28) 88.4365 -DE/DX = 0.0 ! ! D89 D(24,9,23,30) 155.9906 -DE/DX = 0.0 ! ! D90 D(3,9,24,27) 100.4112 -DE/DX = 0.0 ! ! D91 D(3,9,24,33) 29.4444 -DE/DX = 0.0 ! ! D92 D(23,9,24,27) -94.2996 -DE/DX = 0.0 ! ! D93 D(23,9,24,33) -165.2664 -DE/DX = 0.0 ! ! D94 D(1,11,19,18) -104.3593 -DE/DX = 0.0 ! ! D95 D(1,11,19,32) 68.019 -DE/DX = 0.0 ! ! D96 D(20,11,19,18) -3.0818 -DE/DX = 0.0 ! ! D97 D(20,11,19,32) 169.2964 -DE/DX = 0.0 ! ! D98 D(1,11,20,16) 102.4567 -DE/DX = 0.0 ! ! D99 D(1,11,20,31) -56.9303 -DE/DX = 0.0 ! ! D100 D(19,11,20,16) -2.6305 -DE/DX = 0.0 ! ! D101 D(19,11,20,31) -162.0174 -DE/DX = 0.0 ! ! D102 D(1,12,25,22) -102.8211 -DE/DX = 0.0 ! ! D103 D(1,12,25,31) 56.4451 -DE/DX = 0.0 ! ! D104 D(26,12,25,22) 2.7354 -DE/DX = 0.0 ! ! D105 D(26,12,25,31) 162.0016 -DE/DX = 0.0 ! ! D106 D(1,12,26,21) 100.2572 -DE/DX = 0.0 ! ! D107 D(1,12,26,34) -67.9584 -DE/DX = 0.0 ! ! D108 D(25,12,26,21) -0.7757 -DE/DX = 0.0 ! ! D109 D(25,12,26,34) -168.9912 -DE/DX = 0.0 ! ! D110 D(1,14,27,24) -146.0731 -DE/DX = 0.0 ! ! D111 D(1,14,27,34) -31.1678 -DE/DX = 0.0 ! ! D112 D(28,14,27,24) 70.8843 -DE/DX = 0.0 ! ! D113 D(28,14,27,34) -174.2104 -DE/DX = 0.0 ! ! D114 D(1,14,28,23) 143.0174 -DE/DX = 0.0 ! ! D115 D(1,14,28,32) 19.7256 -DE/DX = 0.0 ! ! D116 D(27,14,28,23) -77.4925 -DE/DX = 0.0 ! ! D117 D(27,14,28,32) 159.2157 -DE/DX = 0.0 ! ! D118 D(5,16,20,11) -34.9518 -DE/DX = 0.0 ! ! D119 D(5,16,20,31) 127.8045 -DE/DX = 0.0 ! ! D120 D(29,16,20,11) -139.507 -DE/DX = 0.0 ! ! D121 D(29,16,20,31) 23.2493 -DE/DX = 0.0 ! ! D122 D(5,16,29,22) 8.3565 -DE/DX = 0.0 ! ! D123 D(20,16,29,22) 99.033 -DE/DX = 0.0 ! ! D124 D(5,18,19,11) 44.9304 -DE/DX = 0.0 ! ! D125 D(5,18,19,32) -129.3326 -DE/DX = 0.0 ! ! D126 D(30,18,19,11) 148.8813 -DE/DX = 0.0 ! ! D127 D(30,18,19,32) -25.3816 -DE/DX = 0.0 ! ! D128 D(5,18,30,23) -7.8552 -DE/DX = 0.0 ! ! D129 D(19,18,30,23) -98.4867 -DE/DX = 0.0 ! ! D130 D(11,19,32,28) -81.9224 -DE/DX = 0.0 ! ! D131 D(18,19,32,28) 91.9487 -DE/DX = 0.0 ! ! D132 D(11,20,31,25) 70.005 -DE/DX = 0.0 ! ! D133 D(16,20,31,25) -94.193 -DE/DX = 0.0 ! ! D134 D(7,21,26,12) -39.5443 -DE/DX = 0.0 ! ! D135 D(7,21,26,34) 130.9473 -DE/DX = 0.0 ! ! D136 D(33,21,26,12) -144.597 -DE/DX = 0.0 ! ! D137 D(33,21,26,34) 25.8945 -DE/DX = 0.0 ! ! D138 D(7,21,33,24) 10.3495 -DE/DX = 0.0 ! ! D139 D(26,21,33,24) 99.9281 -DE/DX = 0.0 ! ! D140 D(7,22,25,12) 36.2119 -DE/DX = 0.0 ! ! D141 D(7,22,25,31) -126.552 -DE/DX = 0.0 ! ! D142 D(29,22,25,12) 140.0689 -DE/DX = 0.0 ! ! D143 D(29,22,25,31) -22.695 -DE/DX = 0.0 ! ! D144 D(7,22,29,16) -7.9404 -DE/DX = 0.0 ! ! D145 D(25,22,29,16) -99.5731 -DE/DX = 0.0 ! ! D146 D(9,23,28,14) 0.3803 -DE/DX = 0.0 ! ! D147 D(9,23,28,32) 131.6824 -DE/DX = 0.0 ! ! D148 D(30,23,28,14) -105.683 -DE/DX = 0.0 ! ! D149 D(30,23,28,32) 25.619 -DE/DX = 0.0 ! ! D150 D(9,23,30,18) 17.953 -DE/DX = 0.0 ! ! D151 D(28,23,30,18) 98.0391 -DE/DX = 0.0 ! ! D152 D(9,24,27,14) 2.9583 -DE/DX = 0.0 ! ! D153 D(9,24,27,34) -125.2768 -DE/DX = 0.0 ! ! D154 D(33,24,27,14) 104.2392 -DE/DX = 0.0 ! ! D155 D(33,24,27,34) -23.9959 -DE/DX = 0.0 ! ! D156 D(9,24,33,21) -13.3995 -DE/DX = 0.0 ! ! D157 D(27,24,33,21) -100.8467 -DE/DX = 0.0 ! ! D158 D(12,25,31,20) -69.9653 -DE/DX = 0.0 ! ! D159 D(22,25,31,20) 93.774 -DE/DX = 0.0 ! ! D160 D(12,26,34,27) 77.0114 -DE/DX = 0.0 ! ! D161 D(21,26,34,27) -93.9675 -DE/DX = 0.0 ! ! D162 D(14,27,34,26) -16.9783 -DE/DX = 0.0 ! ! D163 D(24,27,34,26) 94.722 -DE/DX = 0.0 ! ! D164 D(14,28,32,19) 24.3022 -DE/DX = 0.0 ! ! D165 D(23,28,32,19) -97.6547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.824827 1.367733 0.389078 2 16 0 0.979983 -0.365886 -1.597642 3 52 0 0.280663 -0.500287 6.447013 4 6 0 -0.806244 0.082585 -2.127089 5 48 0 3.115714 -0.385113 5.919888 6 6 0 -1.549755 -1.157116 -2.544655 7 48 0 -0.657655 2.126713 5.721391 8 8 0 -2.197295 -1.832732 -1.455620 9 48 0 -0.872983 -2.388185 4.527471 10 8 0 -1.648923 -1.630062 -3.674646 11 52 0 4.637250 0.839463 0.948641 12 52 0 0.235732 3.787096 0.718878 13 1 0 -1.319384 0.601989 -1.316090 14 52 0 0.243904 -1.056151 1.512351 15 1 0 -0.720065 0.739580 -2.994983 16 52 0 4.996078 1.802557 6.145539 17 1 0 -2.644334 -2.636600 -1.812320 18 52 0 4.891976 -2.477571 5.012066 19 48 0 4.580528 -1.792546 2.149041 20 48 0 4.914859 2.498949 3.284194 21 52 0 -3.237802 2.808389 4.611347 22 52 0 0.597464 4.727369 5.891751 23 52 0 0.307294 -5.015184 3.939475 24 52 0 -3.585252 -2.416259 3.400569 25 48 0 1.517100 4.793621 3.093946 26 48 0 -2.248378 2.824506 1.842088 27 48 0 -2.621929 -1.163448 0.890212 28 48 0 1.189044 -3.811371 1.425643 29 48 0 3.414801 4.184263 5.942149 30 48 0 3.155341 -4.499084 3.997112 31 52 0 4.343123 5.341531 3.362612 32 52 0 3.941400 -4.422186 1.063607 33 48 0 -4.232441 0.387990 3.449762 34 52 0 -4.249639 1.176447 0.539221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.768800 0.000000 3 Te 6.524761 8.076112 0.000000 4 C 3.860731 1.916259 8.662351 0.000000 5 Cd 5.943796 7.815048 2.885939 8.964058 0.000000 6 C 5.135120 2.814685 9.199562 1.504668 9.695931 7 Cd 5.930626 7.903363 2.882377 8.111670 4.537288 8 O 5.461076 3.502414 8.388521 2.460555 9.204444 9 Cd 6.205755 6.711199 2.929112 7.098756 4.675557 10 O 6.129239 3.580954 10.365697 2.457274 10.784560 11 Te 2.915802 4.616495 7.141910 6.297985 5.341157 12 Te 2.913298 4.813256 7.155081 4.786298 7.263065 13 H 3.657871 2.510605 8.002558 1.091244 8.544228 14 Te 3.104234 3.269608 4.966007 3.955383 5.303203 15 H 4.280528 2.462677 9.575490 1.091929 9.770008 16 Te 6.586559 8.988216 5.256341 10.249958 2.893542 17 H 6.391732 4.282277 9.018648 3.297214 9.901231 18 Te 6.750243 7.965622 5.218518 9.486392 2.890956 19 Cd 4.547386 5.388591 6.215411 7.128725 4.283204 20 Cd 4.382881 6.893682 6.361966 8.237222 4.301350 21 Te 6.747833 8.149679 5.166875 7.664790 7.230346 22 Te 6.563001 9.065240 5.266599 9.372631 5.699109 23 Te 7.459883 7.261415 5.164567 8.001901 5.766006 24 Te 7.256488 7.073013 5.281768 6.672489 7.441470 25 Cd 4.375810 6.994284 6.387275 7.406146 6.112347 26 Cd 4.563379 5.694968 6.217365 5.035102 7.463483 27 Cd 5.141172 4.449639 6.304194 3.735427 7.669680 28 Cd 5.319944 4.588609 6.082975 5.636131 5.970723 29 Cd 6.426309 9.136774 5.658861 9.987672 4.579207 30 Cd 7.014821 7.288126 5.500560 8.613460 4.541299 31 Te 5.565500 8.275835 7.755253 9.182011 6.390668 32 Te 6.201453 5.683819 7.600220 7.281045 6.368923 33 Cd 6.856980 7.294791 5.490050 6.552356 7.790673 34 Te 6.079331 5.856101 7.631322 4.490291 9.254105 6 7 8 9 10 6 C 0.000000 7 Cd 8.939066 0.000000 8 O 1.435884 8.340095 0.000000 9 Cd 7.210307 4.675053 6.153024 0.000000 10 O 1.228980 10.167669 2.294747 8.273546 0.000000 11 Te 7.380276 7.243768 7.722183 7.320411 8.184700 12 Te 6.187394 5.346040 6.498502 7.339531 7.224997 13 H 2.157984 7.231100 2.591923 6.579333 3.263960 14 Te 4.436970 5.353452 3.920636 3.480331 5.551316 15 H 2.118640 8.826279 3.341951 8.148228 2.634373 16 Te 11.275064 5.678880 11.078699 7.390964 12.344025 17 H 1.980730 9.131968 0.986551 6.587286 2.339278 18 Te 10.017161 7.245755 9.617927 5.785981 10.906906 19 Cd 7.746929 7.453914 7.676853 5.979339 8.529231 20 Cd 9.441055 6.093554 9.581860 7.676519 10.419089 21 Te 8.353628 2.890336 7.709134 5.709973 9.533208 22 Te 10.507647 2.892708 10.238626 7.392874 11.703808 23 Te 7.770280 7.423817 6.745963 2.939374 8.559245 24 Te 6.408929 5.881806 5.084240 2.937193 7.377407 25 Cd 8.752753 4.329598 8.854594 7.703624 9.853996 26 Cd 5.965308 4.250448 5.706782 6.022885 7.115959 27 Cd 3.598320 6.166346 2.476122 4.217635 4.690671 28 Cd 5.505393 7.558081 4.866619 3.987324 6.230981 29 Cd 11.189414 4.568056 11.064666 7.973925 12.326006 30 Cd 8.723611 7.836661 8.092739 4.578708 9.495689 31 Te 10.576116 6.395832 10.838011 9.397509 11.577164 32 Te 7.337098 9.259284 7.122875 6.270072 7.842111 33 Cd 6.746643 4.578488 5.756405 4.489383 7.842467 34 Te 4.716479 6.376539 4.152910 6.325705 5.691826 11 12 13 14 15 11 Te 0.000000 12 Te 5.302329 0.000000 13 H 6.377059 4.087100 0.000000 14 Te 4.817947 4.907820 3.632269 0.000000 15 H 6.653042 4.898333 1.787958 4.946710 0.000000 16 Te 5.297553 7.486517 9.848977 7.226465 10.832976 17 H 8.528035 7.481017 3.534148 4.679014 4.062031 18 Te 5.251573 8.908317 9.386705 5.989408 10.293585 19 Cd 2.893381 7.214916 7.249130 4.444542 7.808260 20 Cd 2.878501 5.489480 7.976644 6.131556 8.618342 21 Te 8.905534 5.307976 6.609314 6.054810 8.274976 22 Te 7.474625 5.270064 8.523264 7.263143 9.829160 23 Te 7.872135 9.373233 7.862549 4.644232 9.069701 24 Te 9.177212 7.763568 6.040766 4.480814 7.685811 25 Cd 5.474764 2.880268 6.712960 6.192116 7.649524 26 Cd 7.221532 2.891190 3.971990 4.623818 5.484516 27 Cd 7.530654 5.718694 3.111456 2.934547 4.725816 28 Cd 5.809295 7.690580 5.769494 2.914112 6.625540 29 Cd 6.133285 6.127542 9.376952 7.559076 10.432415 30 Cd 6.323711 9.377191 8.618250 5.148232 9.557811 31 Te 5.116873 5.126037 8.741710 7.820319 9.339852 32 Te 5.308707 9.013496 7.653831 5.020263 8.052653 33 Cd 9.226638 6.243093 5.589727 5.086921 7.348138 34 Te 8.902695 5.192910 3.515477 5.111106 5.013915 16 17 18 19 20 16 Te 0.000000 17 H 11.891574 0.000000 18 Te 4.428893 10.168258 0.000000 19 Cd 5.391609 8.282718 2.960265 0.000000 20 Cd 2.945990 10.463733 5.267999 4.451661 0.000000 21 Te 8.435771 8.441777 9.705423 9.399885 8.265771 22 Te 5.288359 11.139569 8.433732 8.507759 5.514082 23 Te 8.563470 6.888607 5.348761 5.643720 8.838623 24 Te 9.948493 5.301706 8.629257 8.284643 9.819608 25 Cd 5.510170 9.828386 8.242524 7.324959 4.104446 26 Cd 8.488004 6.582945 9.441686 8.248960 7.314207 27 Cd 9.718523 3.078044 8.670372 7.338651 8.714785 28 Cd 8.263602 5.153569 5.324767 4.012620 7.560162 29 Cd 2.866065 11.973682 6.886736 7.174178 3.486428 30 Cd 6.907585 8.417515 2.851762 3.573776 7.250974 31 Te 4.549217 11.800638 8.010012 7.240454 2.900569 32 Te 8.104678 7.404806 4.502827 2.915760 7.333535 33 Cd 9.717704 6.273734 9.690573 9.171425 9.389177 34 Te 10.830794 4.758789 10.813293 9.454009 9.657738 21 22 23 24 25 21 Te 0.000000 22 Te 4.475621 0.000000 23 Te 8.615534 9.940469 0.000000 24 Te 5.374351 8.644798 4.711343 0.000000 25 Cd 5.371475 2.945815 9.919234 8.838008 0.000000 26 Cd 2.940750 5.302780 8.508304 5.628651 4.429829 27 Cd 5.477375 8.371476 5.719635 2.966381 7.581205 28 Cd 8.577115 9.654334 2.923354 5.351689 8.771359 29 Cd 6.922513 2.869650 9.914491 9.951244 3.476326 30 Cd 9.728757 9.760114 2.895005 7.080227 9.479130 31 Te 8.089905 4.561107 11.130240 11.092515 2.891158 32 Te 10.789282 10.872315 4.672151 8.132381 9.743233 33 Cd 2.863025 6.936966 7.074129 2.878383 7.252131 34 Te 4.502139 8.046927 8.406168 4.640717 7.270891 26 27 28 29 30 26 Cd 0.000000 27 Cd 4.116963 0.000000 28 Cd 7.484929 4.671370 0.000000 29 Cd 7.122572 9.516417 9.448967 0.000000 30 Cd 9.353036 7.359086 3.309339 8.902303 0.000000 31 Te 7.217707 9.845784 9.872977 2.975746 9.932327 32 Te 9.562109 7.329851 2.842468 9.906989 3.037969 33 Cd 3.529551 3.398825 7.150119 8.894042 8.874818 34 Te 2.901484 2.871888 7.432587 9.847955 9.949994 31 32 33 34 31 Te 0.000000 32 Te 10.038773 0.000000 33 Cd 9.903810 9.779734 0.000000 34 Te 9.957662 9.935430 3.015495 0.000000 Stoichiometry C2H3Cd13O2STe13(2) Framework group C1[X(C2H3Cd13O2STe13)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.440256 -0.249058 3.024024 2 16 0 -1.922795 0.307441 4.355396 3 52 0 0.057477 0.206855 -3.473524 4 6 0 -2.970564 -1.290188 4.503077 5 48 0 1.850607 2.106910 -2.247506 6 6 0 -4.436680 -0.953457 4.469282 7 48 0 0.988683 -2.340690 -2.498351 8 8 0 -4.981525 -0.892233 3.142196 9 48 0 -2.593981 0.657022 -2.312999 10 8 0 -5.179534 -0.730732 5.422673 11 52 0 2.124274 2.130453 3.086583 12 52 0 1.131413 -3.069966 2.795790 13 1 0 -2.703004 -1.989775 3.709476 14 52 0 -1.899370 0.391381 1.086950 15 1 0 -2.741130 -1.726272 5.477500 16 52 0 4.653789 1.894883 -1.562086 17 1 0 -5.936017 -0.652305 3.210478 18 52 0 1.323276 4.807259 -1.360004 19 48 0 0.679077 3.996801 1.413322 20 48 0 4.170595 1.238946 1.269014 21 52 0 -0.610622 -4.685165 -1.950900 22 52 0 3.639798 -3.288233 -1.833889 23 52 0 -3.778662 3.326698 -1.982426 24 52 0 -4.767852 -1.279243 -1.922788 25 48 0 3.413150 -2.789615 1.060560 26 48 0 -0.815986 -4.100765 0.923873 27 48 0 -4.069800 -1.578535 0.944714 28 48 0 -3.169077 3.004363 0.858437 29 48 0 5.156533 -0.913615 -1.290202 30 48 0 -1.520565 4.973960 -1.228383 31 52 0 5.744728 -1.172585 1.615314 32 52 0 -1.871390 5.365739 1.763721 33 48 0 -3.279003 -3.717996 -1.575079 34 52 0 -3.672756 -4.395694 1.336775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0117320 0.0113452 0.0083618 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.25189 -19.20309 -10.39937 -10.26950 -1.16441 Alpha occ. eigenvalues -- -1.08263 -0.83322 -0.71394 -0.68537 -0.68430 Alpha occ. eigenvalues -- -0.68288 -0.68221 -0.68127 -0.68061 -0.67938 Alpha occ. eigenvalues -- -0.67916 -0.67798 -0.67758 -0.67730 -0.67688 Alpha occ. eigenvalues -- -0.67643 -0.67598 -0.67562 -0.67464 -0.67429 Alpha occ. eigenvalues -- -0.67375 -0.67362 -0.67341 -0.67321 -0.67286 Alpha occ. eigenvalues -- -0.67206 -0.67202 -0.67165 -0.67094 -0.67080 Alpha occ. eigenvalues -- -0.67069 -0.67044 -0.67016 -0.67000 -0.66988 Alpha occ. eigenvalues -- -0.66978 -0.66969 -0.66924 -0.66910 -0.66879 Alpha occ. eigenvalues -- -0.66867 -0.66859 -0.66851 -0.66844 -0.66830 Alpha occ. eigenvalues -- -0.66816 -0.66812 -0.66785 -0.66779 -0.66758 Alpha occ. eigenvalues -- -0.66756 -0.66743 -0.66731 -0.66722 -0.66702 Alpha occ. eigenvalues -- -0.66693 -0.66690 -0.66678 -0.66671 -0.66619 Alpha occ. eigenvalues -- -0.66594 -0.66582 -0.66580 -0.66538 -0.66535 Alpha occ. eigenvalues -- -0.66524 -0.66370 -0.66336 -0.64682 -0.61611 Alpha occ. eigenvalues -- -0.59778 -0.59618 -0.59409 -0.59167 -0.59049 Alpha occ. eigenvalues -- -0.58861 -0.58606 -0.58548 -0.58022 -0.57455 Alpha occ. eigenvalues -- -0.57268 -0.57007 -0.54625 -0.53294 -0.49791 Alpha occ. eigenvalues -- -0.47517 -0.46108 -0.40368 -0.37943 -0.35367 Alpha occ. eigenvalues -- -0.34583 -0.34292 -0.34166 -0.33906 -0.33723 Alpha occ. eigenvalues -- -0.33304 -0.32925 -0.32872 -0.32131 -0.31888 Alpha occ. eigenvalues -- -0.31640 -0.31485 -0.30599 -0.29697 -0.28753 Alpha occ. eigenvalues -- -0.28629 -0.27886 -0.27142 -0.26745 -0.26598 Alpha occ. eigenvalues -- -0.26324 -0.26133 -0.25786 -0.25280 -0.25240 Alpha occ. eigenvalues -- -0.25082 -0.24978 -0.24895 -0.24848 -0.24600 Alpha occ. eigenvalues -- -0.24458 -0.24377 -0.24246 -0.24198 -0.24098 Alpha occ. eigenvalues -- -0.23835 -0.23576 -0.23334 -0.22948 -0.22915 Alpha occ. eigenvalues -- -0.22695 Alpha virt. eigenvalues -- -0.11836 -0.10121 -0.09690 -0.09114 -0.08785 Alpha virt. eigenvalues -- -0.08605 -0.08329 -0.08216 -0.08114 -0.07590 Alpha virt. eigenvalues -- -0.07106 -0.06821 -0.06606 -0.06514 -0.05972 Alpha virt. eigenvalues -- -0.05405 -0.04328 -0.03380 -0.02864 -0.02328 Alpha virt. eigenvalues -- -0.02034 -0.01713 -0.01206 -0.01117 -0.00854 Alpha virt. eigenvalues -- -0.00643 -0.00543 0.00012 0.00392 0.00592 Alpha virt. eigenvalues -- 0.00984 0.01712 0.01846 0.02467 0.02509 Alpha virt. eigenvalues -- 0.02727 0.03117 0.03856 0.04098 0.04505 Alpha virt. eigenvalues -- 0.04867 0.05618 0.05670 0.05977 0.06268 Alpha virt. eigenvalues -- 0.06961 0.07529 0.08107 0.08278 0.08557 Alpha virt. eigenvalues -- 0.08834 0.09512 0.09785 0.10574 0.10764 Alpha virt. eigenvalues -- 0.11208 0.12377 0.12603 0.12997 0.13281 Alpha virt. eigenvalues -- 0.13545 0.13757 0.13889 0.14215 0.14477 Alpha virt. eigenvalues -- 0.14650 0.14785 0.14926 0.15260 0.15775 Alpha virt. eigenvalues -- 0.15927 0.16115 0.16141 0.16608 0.16685 Alpha virt. eigenvalues -- 0.16906 0.17028 0.17280 0.17488 0.18019 Alpha virt. eigenvalues -- 0.19036 0.19127 0.19283 0.20284 0.20523 Alpha virt. eigenvalues -- 0.20705 0.21252 0.22325 0.22511 0.22644 Alpha virt. eigenvalues -- 0.22975 0.23468 0.23776 0.24344 0.25217 Alpha virt. eigenvalues -- 0.26047 0.26549 0.27057 0.27445 0.30587 Alpha virt. eigenvalues -- 0.31560 0.33396 0.33642 0.35338 0.35891 Alpha virt. eigenvalues -- 0.36683 0.37787 0.38278 0.38701 0.38998 Alpha virt. eigenvalues -- 0.40090 0.40411 0.40949 0.41549 0.41850 Alpha virt. eigenvalues -- 0.42440 0.42692 0.43176 0.43624 0.43798 Alpha virt. eigenvalues -- 0.44471 0.45080 0.45304 0.45928 0.46160 Alpha virt. eigenvalues -- 0.46527 0.46772 0.47111 0.47652 0.47824 Alpha virt. eigenvalues -- 0.48466 0.48885 0.48977 0.49483 0.49714 Alpha virt. eigenvalues -- 0.50186 0.50443 0.50759 0.51006 0.51328 Alpha virt. eigenvalues -- 0.51609 0.51856 0.52190 0.52594 0.52749 Alpha virt. eigenvalues -- 0.53075 0.53190 0.53736 0.54139 0.54585 Alpha virt. eigenvalues -- 0.54954 0.55515 0.55943 0.56476 0.57329 Alpha virt. eigenvalues -- 0.57688 0.57858 0.58278 0.58354 0.58805 Alpha virt. eigenvalues -- 0.59030 0.59508 0.59739 0.60015 0.60255 Alpha virt. eigenvalues -- 0.60727 0.60798 0.61158 0.61715 0.61862 Alpha virt. eigenvalues -- 0.61928 0.62469 0.62701 0.63147 0.63374 Alpha virt. eigenvalues -- 0.63562 0.63906 0.64096 0.64218 0.64605 Alpha virt. eigenvalues -- 0.64772 0.65041 0.65247 0.65415 0.65748 Alpha virt. eigenvalues -- 0.66000 0.66086 0.66247 0.66485 0.66575 Alpha virt. eigenvalues -- 0.66728 0.66891 0.67289 0.67548 0.67708 Alpha virt. eigenvalues -- 0.68152 0.68424 0.69038 0.69468 0.69925 Alpha virt. eigenvalues -- 0.70470 0.70865 0.71209 0.71571 0.72626 Alpha virt. eigenvalues -- 0.73174 0.73508 0.74141 0.74564 0.75455 Alpha virt. eigenvalues -- 0.76689 0.76846 0.78844 0.79401 0.82706 Alpha virt. eigenvalues -- 0.85351 0.89854 0.92403 0.93550 1.09638 Alpha virt. eigenvalues -- 1.15349 1.22399 1.29232 1.69715 1.77669 Alpha virt. eigenvalues -- 4.57362 5.41401 5.65133 5.69571 6.09499 Alpha virt. eigenvalues -- 6.33852 6.36617 6.41988 6.49487 6.51762 Alpha virt. eigenvalues -- 6.75640 6.82342 6.90106 10.05411 15.05780 Alpha virt. eigenvalues -- 15.29511 15.35528 15.40833 15.41563 15.43793 Alpha virt. eigenvalues -- 15.49510 15.57264 15.58531 15.61266 15.66946 Alpha virt. eigenvalues -- 15.68479 15.72429 Beta occ. eigenvalues -- -19.25189 -19.20315 -10.39935 -10.26978 -1.16445 Beta occ. eigenvalues -- -1.08271 -0.82969 -0.70262 -0.68525 -0.68339 Beta occ. eigenvalues -- -0.68283 -0.68183 -0.68125 -0.68060 -0.67931 Beta occ. eigenvalues -- -0.67907 -0.67791 -0.67753 -0.67716 -0.67682 Beta occ. eigenvalues -- -0.67639 -0.67591 -0.67552 -0.67465 -0.67425 Beta occ. eigenvalues -- -0.67374 -0.67358 -0.67340 -0.67305 -0.67273 Beta occ. eigenvalues -- -0.67204 -0.67201 -0.67165 -0.67088 -0.67079 Beta occ. eigenvalues -- -0.67067 -0.67042 -0.67010 -0.67000 -0.66987 Beta occ. eigenvalues -- -0.66970 -0.66945 -0.66922 -0.66910 -0.66877 Beta occ. eigenvalues -- -0.66867 -0.66858 -0.66846 -0.66830 -0.66823 Beta occ. eigenvalues -- -0.66815 -0.66806 -0.66780 -0.66778 -0.66758 Beta occ. eigenvalues -- -0.66755 -0.66743 -0.66727 -0.66719 -0.66702 Beta occ. eigenvalues -- -0.66693 -0.66689 -0.66674 -0.66671 -0.66619 Beta occ. eigenvalues -- -0.66594 -0.66581 -0.66579 -0.66535 -0.66533 Beta occ. eigenvalues -- -0.66521 -0.66370 -0.66336 -0.64113 -0.60584 Beta occ. eigenvalues -- -0.59699 -0.59598 -0.59323 -0.59131 -0.58888 Beta occ. eigenvalues -- -0.58781 -0.58582 -0.58321 -0.57990 -0.57434 Beta occ. eigenvalues -- -0.57236 -0.57006 -0.54588 -0.53271 -0.49692 Beta occ. eigenvalues -- -0.47252 -0.46084 -0.39984 -0.37858 -0.34885 Beta occ. eigenvalues -- -0.34427 -0.34171 -0.34093 -0.33869 -0.33692 Beta occ. eigenvalues -- -0.33245 -0.32903 -0.32671 -0.32129 -0.31732 Beta occ. eigenvalues -- -0.31548 -0.31167 -0.29940 -0.28742 -0.28574 Beta occ. eigenvalues -- -0.27556 -0.27360 -0.27045 -0.26721 -0.26465 Beta occ. eigenvalues -- -0.26249 -0.26056 -0.25481 -0.25261 -0.25204 Beta occ. eigenvalues -- -0.24997 -0.24842 -0.24772 -0.24645 -0.24452 Beta occ. eigenvalues -- -0.24338 -0.24282 -0.24228 -0.24141 -0.23924 Beta occ. eigenvalues -- -0.23802 -0.23566 -0.23252 -0.22939 -0.22691 Beta virt. eigenvalues -- -0.16545 -0.11778 -0.10035 -0.09628 -0.09078 Beta virt. eigenvalues -- -0.08757 -0.08551 -0.08278 -0.08138 -0.08091 Beta virt. eigenvalues -- -0.07550 -0.07044 -0.06818 -0.06574 -0.06505 Beta virt. eigenvalues -- -0.05892 -0.05284 -0.04300 -0.03372 -0.02841 Beta virt. eigenvalues -- -0.02266 -0.02005 -0.01678 -0.01197 -0.01103 Beta virt. eigenvalues -- -0.00827 -0.00557 -0.00506 0.00069 0.00447 Beta virt. eigenvalues -- 0.00625 0.01024 0.01751 0.01920 0.02482 Beta virt. eigenvalues -- 0.02517 0.02820 0.03132 0.03932 0.04151 Beta virt. eigenvalues -- 0.04510 0.04879 0.05631 0.05687 0.06054 Beta virt. eigenvalues -- 0.06303 0.06990 0.07548 0.08123 0.08302 Beta virt. eigenvalues -- 0.08573 0.08848 0.09516 0.09833 0.10598 Beta virt. eigenvalues -- 0.10772 0.11235 0.12410 0.12632 0.13005 Beta virt. eigenvalues -- 0.13290 0.13560 0.13768 0.13925 0.14233 Beta virt. eigenvalues -- 0.14486 0.14701 0.14799 0.14940 0.15268 Beta virt. eigenvalues -- 0.15789 0.15934 0.16121 0.16157 0.16631 Beta virt. eigenvalues -- 0.16711 0.16933 0.17078 0.17302 0.17504 Beta virt. eigenvalues -- 0.18038 0.19061 0.19161 0.19311 0.20313 Beta virt. eigenvalues -- 0.20535 0.20751 0.21265 0.22331 0.22549 Beta virt. eigenvalues -- 0.22675 0.22999 0.23481 0.23821 0.24361 Beta virt. eigenvalues -- 0.25257 0.26116 0.26554 0.27088 0.27469 Beta virt. eigenvalues -- 0.30645 0.31715 0.33442 0.33742 0.35364 Beta virt. eigenvalues -- 0.35918 0.36737 0.37829 0.38310 0.38713 Beta virt. eigenvalues -- 0.39033 0.40104 0.40447 0.40989 0.41564 Beta virt. eigenvalues -- 0.41887 0.42462 0.42713 0.43195 0.43737 Beta virt. eigenvalues -- 0.43822 0.44546 0.45094 0.45346 0.45999 Beta virt. eigenvalues -- 0.46183 0.46540 0.46796 0.47136 0.47673 Beta virt. eigenvalues -- 0.47916 0.48491 0.48915 0.48995 0.49523 Beta virt. eigenvalues -- 0.49757 0.50215 0.50460 0.50798 0.51037 Beta virt. eigenvalues -- 0.51384 0.51788 0.51963 0.52229 0.52691 Beta virt. eigenvalues -- 0.52810 0.53110 0.53233 0.53780 0.54162 Beta virt. eigenvalues -- 0.54624 0.55007 0.55539 0.56063 0.56505 Beta virt. eigenvalues -- 0.57450 0.57746 0.57927 0.58291 0.58386 Beta virt. eigenvalues -- 0.58819 0.59058 0.59514 0.59749 0.60028 Beta virt. eigenvalues -- 0.60280 0.60790 0.61001 0.61175 0.61749 Beta virt. eigenvalues -- 0.61908 0.61983 0.62497 0.62745 0.63160 Beta virt. eigenvalues -- 0.63390 0.63583 0.63990 0.64124 0.64236 Beta virt. eigenvalues -- 0.64646 0.64870 0.65096 0.65274 0.65447 Beta virt. eigenvalues -- 0.65766 0.66007 0.66121 0.66297 0.66501 Beta virt. eigenvalues -- 0.66608 0.66857 0.66953 0.67343 0.67588 Beta virt. eigenvalues -- 0.67785 0.68158 0.68478 0.69054 0.69491 Beta virt. eigenvalues -- 0.69983 0.70475 0.70954 0.71246 0.71590 Beta virt. eigenvalues -- 0.72668 0.73250 0.73531 0.74285 0.74636 Beta virt. eigenvalues -- 0.75513 0.76695 0.76859 0.78930 0.79432 Beta virt. eigenvalues -- 0.82728 0.85394 0.90206 0.92473 0.93640 Beta virt. eigenvalues -- 1.09784 1.15453 1.22443 1.29320 1.69717 Beta virt. eigenvalues -- 1.77668 4.57368 5.41401 5.65138 5.69580 Beta virt. eigenvalues -- 6.09511 6.33853 6.36619 6.41990 6.49495 Beta virt. eigenvalues -- 6.51766 6.75641 6.82348 6.90112 10.05485 Beta virt. eigenvalues -- 15.05738 15.29498 15.35527 15.40828 15.41563 Beta virt. eigenvalues -- 15.43791 15.49509 15.57264 15.58530 15.61265 Beta virt. eigenvalues -- 15.66942 15.68407 15.72423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cd 10.967481 0.158978 0.000453 -0.007700 -0.001788 -0.002825 2 S 0.158978 5.880218 0.000001 0.234772 -0.000032 -0.065098 3 Te 0.000453 0.000001 5.772101 0.000000 0.242004 0.000000 4 C -0.007700 0.234772 0.000000 5.870463 -0.000001 0.097597 5 Cd -0.001788 -0.000032 0.242004 -0.000001 11.083705 -0.000001 6 C -0.002825 -0.065098 0.000000 0.097597 -0.000001 4.831724 7 Cd -0.001966 -0.000051 0.243961 -0.000005 -0.024920 -0.000002 8 O -0.000229 -0.000637 0.000000 -0.083033 0.000000 0.178400 9 Cd 0.001937 0.001141 0.222059 0.000033 -0.020507 -0.000125 10 O 0.000003 -0.001849 0.000000 -0.058010 0.000000 0.677005 11 Te 0.244571 -0.006162 0.000005 0.000025 -0.004814 -0.000008 12 Te 0.241377 -0.006910 0.000003 -0.000760 -0.000080 0.000028 13 H 0.000061 -0.041479 0.000000 0.292982 0.000002 -0.009335 14 Te 0.084411 -0.035146 -0.009012 -0.004551 0.001368 -0.003613 15 H 0.001659 -0.041139 0.000000 0.354065 0.000000 -0.038084 16 Te -0.001737 0.000000 -0.010184 0.000000 0.246142 0.000000 17 H 0.000052 -0.000508 0.000000 0.005359 0.000000 -0.024322 18 Te -0.001266 0.000000 -0.010973 0.000000 0.243440 0.000000 19 Cd -0.016018 -0.000771 -0.001262 0.000140 -0.029645 -0.000033 20 Cd -0.027548 -0.000148 -0.000926 -0.000017 -0.028491 -0.000003 21 Te -0.001102 0.000000 -0.011947 0.000000 -0.000890 0.000000 22 Te -0.001509 0.000000 -0.010041 0.000000 -0.004501 0.000000 23 Te -0.000188 0.000006 -0.011109 0.000001 -0.004736 -0.000002 24 Te -0.000159 0.000017 -0.009253 -0.000020 -0.000684 -0.000033 25 Cd -0.027936 -0.000396 -0.000851 -0.000058 -0.001137 -0.000005 26 Cd -0.018851 -0.001446 -0.001176 0.000295 0.000068 0.000023 27 Cd -0.011434 -0.001673 -0.000988 -0.008045 -0.000023 -0.016127 28 Cd -0.008813 0.008055 -0.000998 -0.001488 -0.002515 0.000516 29 Cd -0.001763 -0.000003 -0.003586 0.000000 -0.022435 0.000000 30 Cd -0.000641 0.000101 -0.003324 -0.000004 -0.025064 -0.000001 31 Te -0.003291 0.000000 0.000014 0.000000 -0.001663 0.000000 32 Te -0.001756 -0.000113 0.000018 0.000006 -0.001608 -0.000002 33 Cd -0.000829 0.000014 -0.003472 0.000428 -0.000201 -0.000306 34 Te -0.002150 0.000195 0.000018 -0.006675 0.000004 -0.000235 7 8 9 10 11 12 1 Cd -0.001966 -0.000229 0.001937 0.000003 0.244571 0.241377 2 S -0.000051 -0.000637 0.001141 -0.001849 -0.006162 -0.006910 3 Te 0.243961 0.000000 0.222059 0.000000 0.000005 0.000003 4 C -0.000005 -0.083033 0.000033 -0.058010 0.000025 -0.000760 5 Cd -0.024920 0.000000 -0.020507 0.000000 -0.004814 -0.000080 6 C -0.000002 0.178400 -0.000125 0.677005 -0.000008 0.000028 7 Cd 11.084383 -0.000001 -0.021124 0.000000 -0.000071 -0.004784 8 O -0.000001 8.232561 -0.000200 -0.086713 0.000000 0.000000 9 Cd -0.021124 -0.000200 11.089774 -0.000003 -0.000264 -0.000201 10 O 0.000000 -0.086713 -0.000003 7.672142 0.000000 0.000000 11 Te -0.000071 0.000000 -0.000264 0.000000 5.708889 -0.008753 12 Te -0.004784 0.000000 -0.000201 0.000000 -0.008753 5.730157 13 H 0.000011 0.001297 0.000006 0.001167 0.000006 0.000907 14 Te 0.001524 -0.009275 0.032228 -0.000033 -0.016803 -0.012929 15 H 0.000000 0.001408 0.000006 -0.001038 0.000000 -0.000062 16 Te -0.004560 0.000000 -0.000682 0.000000 -0.009843 0.000014 17 H 0.000000 0.246276 -0.000014 0.006333 0.000000 0.000000 18 Te -0.000884 0.000000 -0.004612 0.000000 -0.010675 0.000000 19 Cd 0.000071 -0.000010 -0.002300 0.000000 0.241770 -0.000533 20 Cd -0.001251 0.000000 -0.000129 0.000000 0.246101 -0.004376 21 Te 0.243298 0.000000 -0.004472 0.000000 0.000000 -0.009550 22 Te 0.247342 0.000000 -0.000764 0.000000 0.000014 -0.010370 23 Te -0.000677 0.000000 0.234682 0.000000 0.000001 0.000000 24 Te -0.004497 -0.000183 0.243147 -0.000001 -0.000001 0.000000 25 Cd -0.026886 -0.000001 -0.000125 0.000000 -0.004536 0.241890 26 Cd -0.030947 -0.000406 -0.002497 0.000027 -0.000438 0.239261 27 Cd -0.001769 0.064638 -0.031348 -0.001076 0.000033 -0.002847 28 Cd -0.000140 0.001315 -0.044370 -0.000094 -0.002503 0.000182 29 Cd -0.022839 0.000000 -0.000135 0.000000 -0.002085 -0.002052 30 Cd -0.000210 0.000012 -0.023658 0.000000 -0.001744 -0.000006 31 Te -0.001787 0.000000 0.000004 0.000000 -0.011966 -0.011893 32 Te 0.000004 0.000000 -0.002347 0.000000 -0.008227 -0.000001 33 Cd -0.021835 0.000385 -0.024645 -0.000010 -0.000010 -0.001924 34 Te -0.001496 -0.006274 -0.002487 -0.000021 -0.000001 -0.010692 13 14 15 16 17 18 1 Cd 0.000061 0.084411 0.001659 -0.001737 0.000052 -0.001266 2 S -0.041479 -0.035146 -0.041139 0.000000 -0.000508 0.000000 3 Te 0.000000 -0.009012 0.000000 -0.010184 0.000000 -0.010973 4 C 0.292982 -0.004551 0.354065 0.000000 0.005359 0.000000 5 Cd 0.000002 0.001368 0.000000 0.246142 0.000000 0.243440 6 C -0.009335 -0.003613 -0.038084 0.000000 -0.024322 0.000000 7 Cd 0.000011 0.001524 0.000000 -0.004560 0.000000 -0.000884 8 O 0.001297 -0.009275 0.001408 0.000000 0.246276 0.000000 9 Cd 0.000006 0.032228 0.000006 -0.000682 -0.000014 -0.004612 10 O 0.001167 -0.000033 -0.001038 0.000000 0.006333 0.000000 11 Te 0.000006 -0.016803 0.000000 -0.009843 0.000000 -0.010675 12 Te 0.000907 -0.012929 -0.000062 0.000014 0.000000 0.000000 13 H 0.477122 -0.000662 -0.018230 0.000000 0.000013 0.000000 14 Te -0.000662 6.145661 0.000735 -0.000007 0.000395 -0.000366 15 H -0.018230 0.000735 0.437120 0.000000 -0.000083 0.000000 16 Te 0.000000 -0.000007 0.000000 5.704597 0.000000 -0.028557 17 H 0.000013 0.000395 -0.000083 0.000000 0.343583 0.000000 18 Te 0.000000 -0.000366 0.000000 -0.028557 0.000000 5.703317 19 Cd 0.000010 -0.003803 -0.000001 -0.005044 -0.000001 0.216368 20 Cd 0.000009 0.000447 0.000002 0.220730 0.000000 -0.004490 21 Te -0.000003 -0.000224 0.000000 0.000001 0.000000 0.000000 22 Te 0.000000 -0.000009 0.000000 -0.009414 0.000000 0.000000 23 Te 0.000000 -0.031553 0.000000 0.000000 0.000000 -0.008380 24 Te -0.000008 -0.038415 0.000000 0.000000 -0.000030 0.000000 25 Cd 0.000060 0.000565 0.000000 -0.005146 0.000000 -0.000038 26 Cd 0.002282 -0.003896 -0.000260 0.000023 0.000011 -0.000006 27 Cd 0.010643 0.165126 0.001023 -0.000005 0.001442 -0.000009 28 Cd 0.000263 0.167383 0.000121 -0.000049 -0.000246 -0.007064 29 Cd 0.000000 0.000077 0.000000 0.242456 0.000000 0.000736 30 Cd 0.000000 -0.005061 0.000000 0.000694 -0.000001 0.252667 31 Te 0.000000 0.000004 0.000000 -0.047575 0.000000 -0.000002 32 Te 0.000000 -0.015303 0.000000 -0.000002 0.000000 -0.051207 33 Cd -0.000137 -0.005703 -0.000001 0.000000 -0.000049 -0.000002 34 Te 0.004552 -0.012101 -0.000080 0.000000 0.000213 0.000000 19 20 21 22 23 24 1 Cd -0.016018 -0.027548 -0.001102 -0.001509 -0.000188 -0.000159 2 S -0.000771 -0.000148 0.000000 0.000000 0.000006 0.000017 3 Te -0.001262 -0.000926 -0.011947 -0.010041 -0.011109 -0.009253 4 C 0.000140 -0.000017 0.000000 0.000000 0.000001 -0.000020 5 Cd -0.029645 -0.028491 -0.000890 -0.004501 -0.004736 -0.000684 6 C -0.000033 -0.000003 0.000000 0.000000 -0.000002 -0.000033 7 Cd 0.000071 -0.001251 0.243298 0.247342 -0.000677 -0.004497 8 O -0.000010 0.000000 0.000000 0.000000 0.000000 -0.000183 9 Cd -0.002300 -0.000129 -0.004472 -0.000764 0.234682 0.243147 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 11 Te 0.241770 0.246101 0.000000 0.000014 0.000001 -0.000001 12 Te -0.000533 -0.004376 -0.009550 -0.010370 0.000000 0.000000 13 H 0.000010 0.000009 -0.000003 0.000000 0.000000 -0.000008 14 Te -0.003803 0.000447 -0.000224 -0.000009 -0.031553 -0.038415 15 H -0.000001 0.000002 0.000000 0.000000 0.000000 0.000000 16 Te -0.005044 0.220730 0.000001 -0.009414 0.000000 0.000000 17 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000030 18 Te 0.216368 -0.004490 0.000000 0.000000 -0.008380 0.000000 19 Cd 11.147931 -0.019638 -0.000006 0.000027 -0.005301 -0.000023 20 Cd -0.019638 11.174887 -0.000035 -0.004941 -0.000002 -0.000005 21 Te -0.000006 -0.000035 5.695321 -0.026914 0.000000 -0.007943 22 Te 0.000027 -0.004941 -0.026914 5.706879 0.000000 0.000000 23 Te -0.005301 -0.000002 0.000000 0.000000 5.692487 -0.018730 24 Te -0.000023 -0.000005 -0.007943 0.000000 -0.018730 5.714728 25 Cd -0.000323 -0.036546 -0.004791 0.220113 -0.000004 -0.000007 26 Cd -0.000129 -0.000370 0.224229 -0.005319 -0.000036 -0.005721 27 Cd -0.000101 -0.000013 -0.007657 -0.000041 -0.002411 0.213097 28 Cd -0.047023 -0.000500 -0.000004 -0.000006 0.230566 -0.003587 29 Cd -0.000596 -0.065776 0.000620 0.240569 -0.000001 -0.000002 30 Cd -0.065808 -0.000664 -0.000002 0.000000 0.240869 0.000403 31 Te -0.000995 0.248041 -0.000001 -0.046754 0.000000 0.000000 32 Te 0.238984 -0.000809 0.000000 0.000000 -0.038520 -0.000003 33 Cd -0.000030 -0.000027 0.250920 0.000644 0.000299 0.254397 34 Te -0.000004 -0.000004 -0.051310 -0.000002 -0.000002 -0.041070 25 26 27 28 29 30 1 Cd -0.027936 -0.018851 -0.011434 -0.008813 -0.001763 -0.000641 2 S -0.000396 -0.001446 -0.001673 0.008055 -0.000003 0.000101 3 Te -0.000851 -0.001176 -0.000988 -0.000998 -0.003586 -0.003324 4 C -0.000058 0.000295 -0.008045 -0.001488 0.000000 -0.000004 5 Cd -0.001137 0.000068 -0.000023 -0.002515 -0.022435 -0.025064 6 C -0.000005 0.000023 -0.016127 0.000516 0.000000 -0.000001 7 Cd -0.026886 -0.030947 -0.001769 -0.000140 -0.022839 -0.000210 8 O -0.000001 -0.000406 0.064638 0.001315 0.000000 0.000012 9 Cd -0.000125 -0.002497 -0.031348 -0.044370 -0.000135 -0.023658 10 O 0.000000 0.000027 -0.001076 -0.000094 0.000000 0.000000 11 Te -0.004536 -0.000438 0.000033 -0.002503 -0.002085 -0.001744 12 Te 0.241890 0.239261 -0.002847 0.000182 -0.002052 -0.000006 13 H 0.000060 0.002282 0.010643 0.000263 0.000000 0.000000 14 Te 0.000565 -0.003896 0.165126 0.167383 0.000077 -0.005061 15 H 0.000000 -0.000260 0.001023 0.000121 0.000000 0.000000 16 Te -0.005146 0.000023 -0.000005 -0.000049 0.242456 0.000694 17 H 0.000000 0.000011 0.001442 -0.000246 0.000000 -0.000001 18 Te -0.000038 -0.000006 -0.000009 -0.007064 0.000736 0.252667 19 Cd -0.000323 -0.000129 -0.000101 -0.047023 -0.000596 -0.065808 20 Cd -0.036546 -0.000370 -0.000013 -0.000500 -0.065776 -0.000664 21 Te -0.004791 0.224229 -0.007657 -0.000004 0.000620 -0.000002 22 Te 0.220113 -0.005319 -0.000041 -0.000006 0.240569 0.000000 23 Te -0.000004 -0.000036 -0.002411 0.230566 -0.000001 0.240869 24 Te -0.000007 -0.005721 0.213097 -0.003587 -0.000002 0.000403 25 Cd 11.168767 -0.021007 -0.000319 -0.000032 -0.066847 -0.000020 26 Cd -0.021007 11.156754 -0.039986 -0.000129 -0.000739 -0.000024 27 Cd -0.000319 -0.039986 11.101324 -0.019162 -0.000014 -0.000495 28 Cd -0.000032 -0.000129 -0.019162 11.220176 -0.000018 -0.071456 29 Cd -0.066847 -0.000739 -0.000014 -0.000018 11.264523 -0.000133 30 Cd -0.000020 -0.000024 -0.000495 -0.071456 -0.000133 11.274196 31 Te 0.252026 -0.001114 -0.000002 -0.000002 0.201794 -0.000003 32 Te -0.000003 -0.000002 -0.000913 0.270563 -0.000002 0.183687 33 Cd -0.000742 -0.067095 -0.077267 -0.001129 -0.000121 -0.000148 34 Te -0.000768 0.245565 0.268085 -0.000702 -0.000003 -0.000004 31 32 33 34 1 Cd -0.003291 -0.001756 -0.000829 -0.002150 2 S 0.000000 -0.000113 0.000014 0.000195 3 Te 0.000014 0.000018 -0.003472 0.000018 4 C 0.000000 0.000006 0.000428 -0.006675 5 Cd -0.001663 -0.001608 -0.000201 0.000004 6 C 0.000000 -0.000002 -0.000306 -0.000235 7 Cd -0.001787 0.000004 -0.021835 -0.001496 8 O 0.000000 0.000000 0.000385 -0.006274 9 Cd 0.000004 -0.002347 -0.024645 -0.002487 10 O 0.000000 0.000000 -0.000010 -0.000021 11 Te -0.011966 -0.008227 -0.000010 -0.000001 12 Te -0.011893 -0.000001 -0.001924 -0.010692 13 H 0.000000 0.000000 -0.000137 0.004552 14 Te 0.000004 -0.015303 -0.005703 -0.012101 15 H 0.000000 0.000000 -0.000001 -0.000080 16 Te -0.047575 -0.000002 0.000000 0.000000 17 H 0.000000 0.000000 -0.000049 0.000213 18 Te -0.000002 -0.051207 -0.000002 0.000000 19 Cd -0.000995 0.238984 -0.000030 -0.000004 20 Cd 0.248041 -0.000809 -0.000027 -0.000004 21 Te -0.000001 0.000000 0.250920 -0.051310 22 Te -0.046754 0.000000 0.000644 -0.000002 23 Te 0.000000 -0.038520 0.000299 -0.000002 24 Te 0.000000 -0.000003 0.254397 -0.041070 25 Cd 0.252026 -0.000003 -0.000742 -0.000768 26 Cd -0.001114 -0.000002 -0.067095 0.245565 27 Cd -0.000002 -0.000913 -0.077267 0.268085 28 Cd -0.000002 0.270563 -0.001129 -0.000702 29 Cd 0.201794 -0.000002 -0.000121 -0.000003 30 Cd -0.000003 0.183687 -0.000148 -0.000004 31 Te 5.715972 0.000000 -0.000003 0.000000 32 Te 0.000000 5.704295 -0.000006 0.000000 33 Cd -0.000003 -0.000006 11.266403 0.186158 34 Te 0.000000 0.000000 0.186158 5.756766 Mulliken atomic charges: 1 1 Cd 0.440518 2 S -0.079938 3 Te -0.391533 4 C -0.685800 5 Cd 0.359003 6 C 0.374866 7 Cd 0.352108 8 O -0.539332 9 Cd 0.361991 10 O -0.207830 11 Te -0.352512 12 Te -0.365098 13 H 0.278461 14 Te -0.391461 15 H 0.302840 16 Te -0.291850 17 H 0.421577 18 Te -0.287998 19 Cd 0.354095 20 Cd 0.306491 21 Te -0.287538 22 Te -0.295005 23 Te -0.277259 24 Te -0.295418 25 Cd 0.315102 26 Cd 0.333059 27 Cd 0.398316 28 Cd 0.312893 29 Cd 0.238376 30 Cd 0.245842 31 Te -0.290804 32 Te -0.276731 33 Cd 0.246045 34 Te -0.325477 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cd 0.440518 2 S -0.079938 3 Te -0.391533 4 C -0.104500 5 Cd 0.359003 6 C 0.374866 7 Cd 0.352108 8 O -0.117755 9 Cd 0.361991 10 O -0.207830 11 Te -0.352512 12 Te -0.365098 14 Te -0.391461 16 Te -0.291850 18 Te -0.287998 19 Cd 0.354095 20 Cd 0.306491 21 Te -0.287538 22 Te -0.295005 23 Te -0.277259 24 Te -0.295418 25 Cd 0.315102 26 Cd 0.333059 27 Cd 0.398316 28 Cd 0.312893 29 Cd 0.238376 30 Cd 0.245842 31 Te -0.290804 32 Te -0.276731 33 Cd 0.246045 34 Te -0.325477 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cd -0.012022 -0.011847 -0.000260 0.000533 -0.000081 -0.000009 2 S -0.011847 0.649369 -0.000002 -0.002111 -0.000020 -0.004594 3 Te -0.000260 -0.000002 0.035455 0.000000 -0.000161 0.000000 4 C 0.000533 -0.002111 0.000000 -0.023009 0.000000 0.000992 5 Cd -0.000081 -0.000020 -0.000161 0.000000 -0.000594 0.000000 6 C -0.000009 -0.004594 0.000000 0.000992 0.000000 0.001458 7 Cd -0.000072 -0.000012 -0.000237 -0.000002 -0.000016 0.000000 8 O 0.000021 0.000609 0.000000 0.000614 0.000000 -0.001244 9 Cd 0.000038 0.000271 -0.002089 0.000004 -0.000303 -0.000012 10 O 0.000008 0.000160 0.000000 0.000323 0.000000 0.000182 11 Te 0.001540 0.000611 -0.000004 0.000000 -0.000036 0.000000 12 Te 0.002123 0.000468 -0.000002 0.000070 -0.000007 -0.000002 13 H 0.000834 -0.006332 0.000000 -0.003647 0.000000 0.001159 14 Te -0.000827 -0.136223 -0.005220 -0.003154 -0.000700 0.001586 15 H -0.000563 -0.005435 0.000000 0.004178 0.000000 0.000356 16 Te 0.000011 0.000000 0.000010 0.000000 0.000034 0.000000 17 H -0.000003 -0.000029 0.000000 -0.000026 0.000000 0.000210 18 Te -0.000002 0.000000 -0.000003 0.000000 0.000148 0.000000 19 Cd 0.000291 0.000431 -0.000116 0.000000 -0.000163 -0.000001 20 Cd 0.000147 -0.000004 0.000011 0.000000 0.000036 0.000000 21 Te -0.000008 0.000000 0.000000 0.000000 0.000002 0.000000 22 Te 0.000018 0.000000 0.000008 0.000000 0.000000 0.000000 23 Te -0.000082 -0.000018 0.000462 0.000000 0.000052 0.000000 24 Te -0.000161 -0.000038 0.000581 -0.000022 0.000005 0.000015 25 Cd 0.000172 -0.000010 0.000018 0.000002 -0.000005 0.000000 26 Cd 0.000566 0.000291 -0.000139 0.000031 -0.000019 -0.000006 27 Cd 0.000021 -0.003228 0.000124 -0.000149 0.000016 0.000906 28 Cd -0.000018 -0.002384 0.000184 0.000020 0.000046 0.000078 29 Cd 0.000002 0.000000 0.000010 0.000000 0.000003 0.000000 30 Cd -0.000027 -0.000022 0.000029 0.000000 0.000156 0.000000 31 Te -0.000013 0.000000 0.000000 0.000000 -0.000001 0.000000 32 Te 0.000049 0.000185 -0.000003 0.000000 -0.000009 0.000000 33 Cd -0.000073 -0.000035 0.000028 -0.000023 0.000007 0.000007 34 Te 0.000048 0.000141 -0.000002 0.000507 0.000000 -0.000193 7 8 9 10 11 12 1 Cd -0.000072 0.000021 0.000038 0.000008 0.001540 0.002123 2 S -0.000012 0.000609 0.000271 0.000160 0.000611 0.000468 3 Te -0.000237 0.000000 -0.002089 0.000000 -0.000004 -0.000002 4 C -0.000002 0.000614 0.000004 0.000323 0.000000 0.000070 5 Cd -0.000016 0.000000 -0.000303 0.000000 -0.000036 -0.000007 6 C 0.000000 -0.001244 -0.000012 0.000182 0.000000 -0.000002 7 Cd -0.000641 0.000000 -0.000204 0.000000 -0.000009 -0.000015 8 O 0.000000 0.000847 0.000006 -0.000018 0.000000 0.000000 9 Cd -0.000204 0.000006 -0.008098 0.000000 0.000031 0.000017 10 O 0.000000 -0.000018 0.000000 -0.003128 0.000000 0.000000 11 Te -0.000009 0.000000 0.000031 0.000000 -0.000812 -0.000042 12 Te -0.000015 0.000000 0.000017 0.000000 -0.000042 -0.002790 13 H 0.000003 -0.000307 -0.000017 0.000028 -0.000002 -0.000156 14 Te -0.000518 -0.000526 0.023824 -0.000002 -0.001074 -0.000527 15 H 0.000000 0.000023 0.000001 -0.000129 0.000001 0.000030 16 Te 0.000004 0.000000 0.000008 0.000000 0.000001 0.000000 17 H 0.000000 -0.000249 -0.000001 0.000000 0.000000 0.000000 18 Te 0.000002 0.000000 0.000068 0.000000 0.000002 0.000000 19 Cd -0.000011 0.000000 0.000248 0.000000 0.000140 0.000004 20 Cd -0.000004 0.000000 0.000016 0.000000 -0.000159 -0.000018 21 Te 0.000167 0.000000 0.000070 0.000000 0.000000 0.000005 22 Te 0.000011 0.000000 0.000007 0.000000 0.000000 0.000001 23 Te -0.000004 0.000000 -0.002005 0.000000 -0.000001 0.000000 24 Te 0.000051 -0.000028 -0.003596 0.000000 0.000000 -0.000001 25 Cd 0.000049 0.000000 0.000013 0.000000 -0.000033 -0.000173 26 Cd -0.000257 -0.000002 0.000231 0.000000 -0.000002 -0.000029 27 Cd 0.000027 -0.000188 -0.001460 0.000020 -0.000007 -0.000018 28 Cd 0.000012 0.000037 -0.000887 0.000006 0.000017 -0.000005 29 Cd 0.000013 0.000000 0.000003 0.000000 0.000001 0.000001 30 Cd 0.000003 0.000000 -0.000087 0.000000 -0.000006 0.000000 31 Te 0.000000 0.000000 0.000000 0.000000 0.000001 0.000002 32 Te 0.000000 0.000000 0.000130 0.000000 0.000014 0.000000 33 Cd 0.000203 0.000000 0.000040 0.000000 0.000000 0.000005 34 Te -0.000006 0.000070 0.000102 0.000000 0.000000 0.000011 13 14 15 16 17 18 1 Cd 0.000834 -0.000827 -0.000563 0.000011 -0.000003 -0.000002 2 S -0.006332 -0.136223 -0.005435 0.000000 -0.000029 0.000000 3 Te 0.000000 -0.005220 0.000000 0.000010 0.000000 -0.000003 4 C -0.003647 -0.003154 0.004178 0.000000 -0.000026 0.000000 5 Cd 0.000000 -0.000700 0.000000 0.000034 0.000000 0.000148 6 C 0.001159 0.001586 0.000356 0.000000 0.000210 0.000000 7 Cd 0.000003 -0.000518 0.000000 0.000004 0.000000 0.000002 8 O -0.000307 -0.000526 0.000023 0.000000 -0.000249 0.000000 9 Cd -0.000017 0.023824 0.000001 0.000008 -0.000001 0.000068 10 O 0.000028 -0.000002 -0.000129 0.000000 0.000000 0.000000 11 Te -0.000002 -0.001074 0.000001 0.000001 0.000000 0.000002 12 Te -0.000156 -0.000527 0.000030 0.000000 0.000000 0.000000 13 H 0.015535 0.005298 -0.003795 0.000000 0.000017 0.000000 14 Te 0.005298 0.639562 -0.000724 0.000003 0.000041 0.000027 15 H -0.003795 -0.000724 0.014859 0.000000 -0.000004 0.000000 16 Te 0.000000 0.000003 0.000000 -0.000338 0.000000 -0.000022 17 H 0.000017 0.000041 -0.000004 0.000000 0.000152 0.000000 18 Te 0.000000 0.000027 0.000000 -0.000022 0.000000 -0.000715 19 Cd -0.000005 -0.000882 0.000002 0.000022 0.000000 0.000055 20 Cd 0.000000 0.000024 0.000000 0.000018 0.000000 0.000004 21 Te 0.000000 0.000019 0.000000 0.000000 0.000000 0.000000 22 Te 0.000000 0.000003 0.000000 -0.000001 0.000000 0.000000 23 Te 0.000000 -0.005202 0.000000 0.000000 0.000000 -0.000022 24 Te 0.000012 -0.009031 0.000000 0.000000 0.000004 0.000000 25 Cd 0.000004 0.000030 -0.000002 0.000002 0.000000 0.000000 26 Cd -0.000121 -0.000175 -0.000007 0.000000 0.000000 0.000000 27 Cd 0.000759 -0.011389 -0.000225 0.000000 0.000097 -0.000001 28 Cd 0.000008 -0.012983 -0.000014 0.000000 0.000010 -0.000006 29 Cd 0.000000 0.000007 0.000000 0.000006 0.000000 -0.000001 30 Cd 0.000000 0.000533 0.000000 -0.000009 0.000000 0.000014 31 Te 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 32 Te 0.000000 -0.000304 0.000000 0.000000 0.000000 -0.000017 33 Cd 0.000039 0.000562 -0.000004 0.000000 0.000001 0.000000 34 Te -0.000745 -0.000052 0.000050 0.000000 -0.000007 0.000000 19 20 21 22 23 24 1 Cd 0.000291 0.000147 -0.000008 0.000018 -0.000082 -0.000161 2 S 0.000431 -0.000004 0.000000 0.000000 -0.000018 -0.000038 3 Te -0.000116 0.000011 0.000000 0.000008 0.000462 0.000581 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000022 5 Cd -0.000163 0.000036 0.000002 0.000000 0.000052 0.000005 6 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000015 7 Cd -0.000011 -0.000004 0.000167 0.000011 -0.000004 0.000051 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000028 9 Cd 0.000248 0.000016 0.000070 0.000007 -0.002005 -0.003596 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 Te 0.000140 -0.000159 0.000000 0.000000 -0.000001 0.000000 12 Te 0.000004 -0.000018 0.000005 0.000001 0.000000 -0.000001 13 H -0.000005 0.000000 0.000000 0.000000 0.000000 0.000012 14 Te -0.000882 0.000024 0.000019 0.000003 -0.005202 -0.009031 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 16 Te 0.000022 0.000018 0.000000 -0.000001 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 18 Te 0.000055 0.000004 0.000000 0.000000 -0.000022 0.000000 19 Cd -0.000036 -0.000026 0.000000 0.000000 -0.000120 -0.000012 20 Cd -0.000026 -0.000217 0.000000 0.000001 0.000001 0.000000 21 Te 0.000000 0.000000 -0.000844 -0.000024 0.000000 -0.000015 22 Te 0.000000 0.000001 -0.000024 -0.000305 0.000000 0.000000 23 Te -0.000120 0.000001 0.000000 0.000000 0.025605 0.000739 24 Te -0.000012 0.000000 -0.000015 0.000000 0.000739 0.050202 25 Cd -0.000002 -0.000017 0.000011 0.000027 0.000000 0.000003 26 Cd -0.000003 -0.000003 0.000043 0.000037 -0.000007 -0.000170 27 Cd -0.000007 -0.000002 0.000010 0.000000 0.000312 0.003091 28 Cd 0.000177 -0.000004 -0.000001 0.000000 0.002975 0.000641 29 Cd 0.000002 0.000004 -0.000001 0.000000 0.000000 0.000000 30 Cd -0.000053 0.000006 0.000000 0.000000 -0.000515 -0.000038 31 Te 0.000000 0.000014 0.000000 0.000001 0.000000 0.000000 32 Te 0.000011 0.000000 0.000000 0.000000 -0.000339 -0.000001 33 Cd 0.000000 0.000001 0.000059 -0.000008 -0.000033 -0.000717 34 Te 0.000000 0.000000 -0.000031 0.000000 0.000000 -0.000304 25 26 27 28 29 30 1 Cd 0.000172 0.000566 0.000021 -0.000018 0.000002 -0.000027 2 S -0.000010 0.000291 -0.003228 -0.002384 0.000000 -0.000022 3 Te 0.000018 -0.000139 0.000124 0.000184 0.000010 0.000029 4 C 0.000002 0.000031 -0.000149 0.000020 0.000000 0.000000 5 Cd -0.000005 -0.000019 0.000016 0.000046 0.000003 0.000156 6 C 0.000000 -0.000006 0.000906 0.000078 0.000000 0.000000 7 Cd 0.000049 -0.000257 0.000027 0.000012 0.000013 0.000003 8 O 0.000000 -0.000002 -0.000188 0.000037 0.000000 0.000000 9 Cd 0.000013 0.000231 -0.001460 -0.000887 0.000003 -0.000087 10 O 0.000000 0.000000 0.000020 0.000006 0.000000 0.000000 11 Te -0.000033 -0.000002 -0.000007 0.000017 0.000001 -0.000006 12 Te -0.000173 -0.000029 -0.000018 -0.000005 0.000001 0.000000 13 H 0.000004 -0.000121 0.000759 0.000008 0.000000 0.000000 14 Te 0.000030 -0.000175 -0.011389 -0.012983 0.000007 0.000533 15 H -0.000002 -0.000007 -0.000225 -0.000014 0.000000 0.000000 16 Te 0.000002 0.000000 0.000000 0.000000 0.000006 -0.000009 17 H 0.000000 0.000000 0.000097 0.000010 0.000000 0.000000 18 Te 0.000000 0.000000 -0.000001 -0.000006 -0.000001 0.000014 19 Cd -0.000002 -0.000003 -0.000007 0.000177 0.000002 -0.000053 20 Cd -0.000017 -0.000003 -0.000002 -0.000004 0.000004 0.000006 21 Te 0.000011 0.000043 0.000010 -0.000001 -0.000001 0.000000 22 Te 0.000027 0.000037 0.000000 0.000000 0.000000 0.000000 23 Te 0.000000 -0.000007 0.000312 0.002975 0.000000 -0.000515 24 Te 0.000003 -0.000170 0.003091 0.000641 0.000000 -0.000038 25 Cd -0.000177 -0.000083 -0.000007 -0.000001 0.000001 0.000000 26 Cd -0.000083 0.000287 0.000085 0.000000 -0.000001 0.000000 27 Cd -0.000007 0.000085 -0.006683 0.000625 0.000000 -0.000019 28 Cd -0.000001 0.000000 0.000625 -0.006144 0.000000 0.000683 29 Cd 0.000001 -0.000001 0.000000 0.000000 0.000016 0.000000 30 Cd 0.000000 0.000000 -0.000019 0.000683 0.000000 -0.001333 31 Te 0.000021 0.000000 0.000000 0.000000 -0.000005 0.000000 32 Te 0.000000 0.000000 -0.000012 0.000329 0.000000 -0.000007 33 Cd 0.000015 -0.000170 0.000876 -0.000044 0.000000 0.000002 34 Te -0.000001 -0.000047 0.000309 -0.000007 0.000000 0.000000 31 32 33 34 1 Cd -0.000013 0.000049 -0.000073 0.000048 2 S 0.000000 0.000185 -0.000035 0.000141 3 Te 0.000000 -0.000003 0.000028 -0.000002 4 C 0.000000 0.000000 -0.000023 0.000507 5 Cd -0.000001 -0.000009 0.000007 0.000000 6 C 0.000000 0.000000 0.000007 -0.000193 7 Cd 0.000000 0.000000 0.000203 -0.000006 8 O 0.000000 0.000000 0.000000 0.000070 9 Cd 0.000000 0.000130 0.000040 0.000102 10 O 0.000000 0.000000 0.000000 0.000000 11 Te 0.000001 0.000014 0.000000 0.000000 12 Te 0.000002 0.000000 0.000005 0.000011 13 H 0.000000 0.000000 0.000039 -0.000745 14 Te 0.000000 -0.000304 0.000562 -0.000052 15 H 0.000000 0.000000 -0.000004 0.000050 16 Te 0.000002 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000001 -0.000007 18 Te 0.000000 -0.000017 0.000000 0.000000 19 Cd 0.000000 0.000011 0.000000 0.000000 20 Cd 0.000014 0.000000 0.000001 0.000000 21 Te 0.000000 0.000000 0.000059 -0.000031 22 Te 0.000001 0.000000 -0.000008 0.000000 23 Te 0.000000 -0.000339 -0.000033 0.000000 24 Te 0.000000 -0.000001 -0.000717 -0.000304 25 Cd 0.000021 0.000000 0.000015 -0.000001 26 Cd 0.000000 0.000000 -0.000170 -0.000047 27 Cd 0.000000 -0.000012 0.000876 0.000309 28 Cd 0.000000 0.000329 -0.000044 -0.000007 29 Cd -0.000005 0.000000 0.000000 0.000000 30 Cd 0.000000 -0.000007 0.000002 0.000000 31 Te -0.000048 0.000000 0.000000 0.000000 32 Te 0.000000 0.004233 0.000000 0.000000 33 Cd 0.000000 0.000000 -0.001754 -0.000009 34 Te 0.000000 0.000000 -0.000009 0.004688 Mulliken atomic spin densities: 1 1 Cd -0.019649 2 S 0.480191 3 Te 0.028681 4 C -0.024869 5 Cd -0.001609 6 C 0.000890 7 Cd -0.001463 8 O -0.000337 9 Cd 0.006371 10 O -0.002551 11 Te 0.000175 12 Te -0.001047 13 H 0.008570 14 Te 0.482005 15 H 0.008598 16 Te -0.000250 17 H 0.000212 18 Te -0.000467 19 Cd -0.000052 20 Cd -0.000168 21 Te -0.000538 22 Te -0.000224 23 Te 0.021798 24 Te 0.041207 25 Cd -0.000143 26 Cd 0.000332 27 Cd -0.016117 28 Cd -0.016649 29 Cd 0.000061 30 Cd -0.000689 31 Te -0.000026 32 Te 0.004260 33 Cd -0.001024 34 Te 0.004522 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 23965.0212 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0555 Y= -0.4183 Z= -1.0610 Tot= 2.3507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -532.2995 YY= -547.2213 ZZ= -553.6359 XY= 0.6958 XZ= -5.1131 YZ= -5.2876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.0860 YY= -2.8357 ZZ= -9.2504 XY= 0.6958 XZ= -5.1131 YZ= -5.2876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.9221 YYY= 73.6933 ZZZ= -389.8232 XYY= 55.4731 XXY= -0.2389 XXZ= -92.3646 XZZ= 127.0753 YZZ= -21.2918 YYZ= -107.7094 XYZ= 7.1402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31277.3274 YYYY= -28818.1781 ZZZZ= -17036.4095 XXXY= -137.7720 XXXZ= 98.0438 YYYX= -272.6799 YYYZ= -230.8613 ZZZX= 1313.6366 ZZZY= -20.1586 XXYY= -10271.9788 XXZZ= -8506.4553 YYZZ= -7565.5324 XXYZ= 422.8595 YYXZ= 792.1335 ZZXY= 101.7677 N-N= 3.336134701335D+03 E-N=-1.357524574341D+04 KE= 1.186890440835D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cd(111 0.00000 -0.00001 0.00000 0.00000 2 S(33) 0.00000 -0.00067 -0.00024 -0.00022 3 Te(125 0.00000 -0.00014 -0.00005 -0.00005 4 C(13) -0.00880 -9.89132 -3.52947 -3.29939 5 Cd(111 0.00000 0.00000 0.00000 0.00000 6 C(13) 0.00064 0.72255 0.25782 0.24102 7 Cd(111 0.00000 0.00000 0.00000 0.00000 8 O(17) 0.00218 -1.32061 -0.47123 -0.44051 9 Cd(111 0.00000 0.00001 0.00001 0.00000 10 O(17) -0.00058 0.35244 0.12576 0.11756 11 Te(125 0.00000 0.00001 0.00000 0.00000 12 Te(125 0.00000 0.00002 0.00001 0.00001 13 H(1) 0.00296 13.23855 4.72384 4.41590 14 Te(125 0.00000 -0.00359 -0.00128 -0.00120 15 H(1) 0.00508 22.72473 8.10875 7.58015 16 Te(125 0.00000 0.00000 0.00000 0.00000 17 H(1) 0.00008 0.37151 0.13256 0.12392 18 Te(125 0.00000 0.00000 0.00000 0.00000 19 Cd(111 0.00000 0.00000 0.00000 0.00000 20 Cd(111 0.00000 0.00000 0.00000 0.00000 21 Te(125 0.00000 0.00000 0.00000 0.00000 22 Te(125 0.00000 0.00000 0.00000 0.00000 23 Te(125 0.00000 -0.00013 -0.00005 -0.00004 24 Te(125 0.00000 -0.00025 -0.00009 -0.00008 25 Cd(111 0.00000 0.00000 0.00000 0.00000 26 Cd(111 0.00000 0.00000 0.00000 0.00000 27 Cd(111 0.00000 -0.00001 0.00000 0.00000 28 Cd(111 0.00000 -0.00001 0.00000 0.00000 29 Cd(111 0.00000 0.00000 0.00000 0.00000 30 Cd(111 0.00000 0.00000 0.00000 0.00000 31 Te(125 0.00000 0.00000 0.00000 0.00000 32 Te(125 0.00000 -0.00003 -0.00001 -0.00001 33 Cd(111 0.00000 0.00000 0.00000 0.00000 34 Te(125 0.00000 -0.00003 -0.00001 -0.00001 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006425 -0.006318 -0.000106 2 Atom -0.066236 -0.069026 0.135262 3 Atom -0.001211 -0.002216 0.003427 4 Atom -0.003652 -0.006192 0.009844 5 Atom 0.000326 -0.000443 0.000116 6 Atom 0.003105 -0.001174 -0.001931 7 Atom -0.000209 0.000034 0.000175 8 Atom 0.004151 -0.002657 -0.001494 9 Atom -0.002831 -0.004246 0.007077 10 Atom 0.007118 -0.011117 0.003999 11 Atom 0.001478 -0.000784 -0.000694 12 Atom 0.000217 0.000407 -0.000624 13 Atom -0.003559 0.005881 -0.002322 14 Atom -0.024232 -0.024243 0.048476 15 Atom -0.002887 0.004476 -0.001589 16 Atom 0.000363 -0.000257 -0.000107 17 Atom 0.001958 -0.001195 -0.000763 18 Atom -0.000091 0.000222 -0.000131 19 Atom -0.000140 0.000829 -0.000689 20 Atom 0.000822 -0.000483 -0.000338 21 Atom -0.000391 0.000438 -0.000047 22 Atom 0.000173 -0.000083 -0.000090 23 Atom -0.000157 0.000543 -0.000386 24 Atom 0.002303 -0.001690 -0.000613 25 Atom 0.000477 -0.000154 -0.000323 26 Atom -0.000837 0.001412 -0.000575 27 Atom 0.000816 -0.000094 -0.000722 28 Atom -0.002798 0.003653 -0.000855 29 Atom 0.000374 -0.000256 -0.000118 30 Atom -0.000649 0.000895 -0.000246 31 Atom 0.000443 -0.000239 -0.000204 32 Atom -0.000904 0.001684 -0.000779 33 Atom -0.000571 0.000866 -0.000295 34 Atom -0.000806 0.001424 -0.000618 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003424 0.000062 -0.000346 2 Atom -0.001228 0.015743 -0.003804 3 Atom -0.000071 -0.002351 0.000184 4 Atom -0.002053 0.000098 -0.004171 5 Atom 0.000664 -0.000711 -0.000232 6 Atom 0.005140 -0.001159 -0.000769 7 Atom -0.000688 -0.000639 0.000464 8 Atom 0.001087 0.000333 0.002113 9 Atom 0.000152 0.002883 -0.001180 10 Atom 0.000942 -0.001341 0.000675 11 Atom 0.001151 0.000186 0.000089 12 Atom -0.001386 0.000009 -0.000041 13 Atom 0.003549 0.000711 -0.000562 14 Atom -0.000111 0.000869 0.002888 15 Atom 0.003788 -0.001252 -0.003673 16 Atom 0.000158 -0.000280 -0.000060 17 Atom 0.000902 -0.000099 -0.000025 18 Atom 0.000518 -0.000291 -0.000384 19 Atom 0.001401 -0.000193 -0.000256 20 Atom 0.000183 -0.000154 -0.000017 21 Atom -0.000239 -0.000145 0.000514 22 Atom -0.000309 -0.000254 0.000161 23 Atom -0.002053 0.001748 -0.002078 24 Atom 0.002571 0.003439 0.001734 25 Atom -0.000568 -0.000149 0.000088 26 Atom -0.000601 -0.000119 0.000411 27 Atom 0.004339 0.000939 0.000441 28 Atom -0.003494 0.000660 -0.000990 29 Atom -0.000120 -0.000221 0.000039 30 Atom 0.000261 0.000061 -0.000678 31 Atom -0.000143 -0.000053 0.000010 32 Atom 0.000323 0.000036 -0.000152 33 Atom 0.000238 0.000414 0.000694 34 Atom 0.000621 0.000124 0.000553 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0072 0.818 0.292 0.273 0.2434 0.9689 0.0452 1 Cd(111 Bbb -0.0001 0.011 0.004 0.004 -0.0300 -0.0390 0.9988 Bcc 0.0073 -0.828 -0.296 -0.276 0.9695 -0.2444 0.0195 Baa -0.0695 -2.850 -1.017 -0.951 0.4115 0.9113 -0.0147 2 S(33) Bbb -0.0670 -2.749 -0.981 -0.917 0.9081 -0.4113 -0.0784 Bcc 0.1366 5.599 1.998 1.868 0.0775 -0.0189 0.9968 Baa -0.0022 0.377 0.135 0.126 -0.1543 0.9833 -0.0963 3 Te(125 Bbb -0.0022 0.372 0.133 0.124 0.9096 0.1794 0.3747 Bcc 0.0044 -0.749 -0.267 -0.250 -0.3857 0.0298 0.9221 Baa -0.0081 -1.086 -0.387 -0.362 0.4072 0.8901 0.2048 4 C(13) Bbb -0.0028 -0.375 -0.134 -0.125 0.9124 -0.3864 -0.1346 Bcc 0.0109 1.461 0.521 0.487 0.0406 -0.2417 0.9695 Baa -0.0009 0.098 0.035 0.033 -0.5766 0.7831 -0.2331 5 Cd(111 Bbb -0.0003 0.039 0.014 0.013 0.3520 0.4955 0.7941 Bcc 0.0012 -0.137 -0.049 -0.046 0.7373 0.3758 -0.5613 Baa -0.0046 -0.618 -0.220 -0.206 -0.5550 0.8319 -0.0012 6 C(13) Bbb -0.0022 -0.289 -0.103 -0.096 0.1308 0.0887 0.9874 Bcc 0.0068 0.907 0.323 0.302 0.8215 0.5478 -0.1581 Baa -0.0008 0.096 0.034 0.032 0.8220 0.4890 0.2921 7 Cd(111 Bbb -0.0004 0.040 0.014 0.013 0.1298 -0.6601 0.7398 Bcc 0.0012 -0.136 -0.049 -0.045 -0.5546 0.5702 0.6061 Baa -0.0043 0.313 0.112 0.104 -0.0798 0.8029 -0.5908 8 O(17) Bbb -0.0001 0.006 0.002 0.002 -0.2081 0.5662 0.7976 Bcc 0.0044 -0.318 -0.114 -0.106 0.9748 0.1866 0.1219 Baa -0.0046 0.518 0.185 0.173 -0.3940 0.8995 0.1888 9 Cd(111 Bbb -0.0034 0.386 0.138 0.129 0.8827 0.4276 -0.1948 Bcc 0.0080 -0.904 -0.323 -0.302 0.2560 -0.0899 0.9625 Baa -0.0112 0.811 0.289 0.270 -0.0549 0.9973 -0.0491 10 O(17) Bbb 0.0036 -0.258 -0.092 -0.086 0.3372 0.0648 0.9392 Bcc 0.0076 -0.553 -0.197 -0.184 0.9398 0.0350 -0.3398 Baa -0.0013 0.215 0.077 0.072 -0.3857 0.9225 -0.0175 11 Te(125 Bbb -0.0007 0.120 0.043 0.040 -0.0775 -0.0135 0.9969 Bcc 0.0020 -0.335 -0.120 -0.112 0.9194 0.3859 0.0767 Baa -0.0011 0.183 0.065 0.061 0.7296 0.6823 0.0457 12 Te(125 Bbb -0.0006 0.106 0.038 0.035 -0.0440 -0.0199 0.9988 Bcc 0.0017 -0.289 -0.103 -0.096 -0.6824 0.7308 -0.0155 Baa -0.0050 -2.676 -0.955 -0.893 0.9016 -0.3093 -0.3026 13 H(1) Bbb -0.0021 -1.100 -0.393 -0.367 0.2972 -0.0655 0.9526 Bcc 0.0071 3.776 1.347 1.259 0.3144 0.9487 -0.0329 Baa -0.0245 4.150 1.481 1.384 0.5617 0.8264 -0.0394 14 Te(125 Bbb -0.0241 4.097 1.462 1.367 0.8273 -0.5617 0.0124 Bcc 0.0486 -8.247 -2.943 -2.751 0.0119 0.0396 0.9991 Baa -0.0045 -2.421 -0.864 -0.808 0.8795 -0.4417 -0.1769 15 H(1) Bbb -0.0032 -1.683 -0.601 -0.561 0.3211 0.2766 0.9058 Bcc 0.0077 4.104 1.464 1.369 0.3512 0.8534 -0.3851 Baa -0.0003 0.050 0.018 0.017 -0.2707 0.9578 -0.0969 16 Te(125 Bbb -0.0002 0.040 0.014 0.013 0.3727 0.1971 0.9068 Bcc 0.0005 -0.090 -0.032 -0.030 0.8876 0.2094 -0.4104 Baa -0.0014 -0.766 -0.273 -0.255 -0.2571 0.9664 -0.0025 17 H(1) Bbb -0.0008 -0.409 -0.146 -0.136 0.0326 0.0112 0.9994 Bcc 0.0022 1.174 0.419 0.392 0.9658 0.2569 -0.0344 Baa -0.0005 0.081 0.029 0.027 0.8120 -0.5826 0.0360 18 Te(125 Bbb -0.0004 0.063 0.022 0.021 0.2322 0.3790 0.8958 Bcc 0.0008 -0.143 -0.051 -0.048 0.5355 0.7190 -0.4430 Baa -0.0011 0.129 0.046 0.043 0.8157 -0.5780 0.0215 19 Cd(111 Bbb -0.0007 0.083 0.030 0.028 0.0545 0.1138 0.9920 Bcc 0.0019 -0.212 -0.076 -0.071 0.5758 0.8080 -0.1243 Baa -0.0005 0.058 0.021 0.019 -0.1391 0.9900 -0.0247 20 Cd(111 Bbb -0.0004 0.041 0.015 0.014 0.1229 0.0420 0.9915 Bcc 0.0009 -0.099 -0.035 -0.033 0.9826 0.1349 -0.1275 Baa -0.0005 0.077 0.028 0.026 0.9723 0.2260 0.0601 21 Te(125 Bbb -0.0004 0.063 0.023 0.021 0.0683 -0.5201 0.8514 Bcc 0.0008 -0.140 -0.050 -0.047 -0.2237 0.8237 0.5211 Baa -0.0003 0.049 0.018 0.016 0.5962 0.7937 0.1210 22 Te(125 Bbb -0.0002 0.040 0.014 0.013 0.2880 -0.3521 0.8905 Bcc 0.0005 -0.089 -0.032 -0.030 0.7494 -0.4961 -0.4385 Baa -0.0021 0.353 0.126 0.118 -0.3242 0.4186 0.8483 23 Te(125 Bbb -0.0019 0.321 0.114 0.107 0.7718 0.6356 -0.0187 Bcc 0.0040 -0.674 -0.240 -0.225 -0.5470 0.6487 -0.5291 Baa -0.0030 0.504 0.180 0.168 -0.1424 0.8851 -0.4432 24 Te(125 Bbb -0.0029 0.489 0.175 0.163 -0.6213 0.2686 0.7361 Bcc 0.0059 -0.994 -0.355 -0.331 0.7705 0.3802 0.5116 Baa -0.0005 0.056 0.020 0.019 0.5069 0.8620 -0.0038 25 Cd(111 Bbb -0.0003 0.040 0.014 0.013 0.1291 -0.0716 0.9890 Bcc 0.0008 -0.095 -0.034 -0.032 0.8523 -0.5018 -0.1476 Baa -0.0010 0.112 0.040 0.037 0.9709 0.2354 0.0445 26 Cd(111 Bbb -0.0007 0.075 0.027 0.025 0.0021 -0.1941 0.9810 Bcc 0.0016 -0.187 -0.067 -0.062 -0.2396 0.9523 0.1889 Baa -0.0040 0.458 0.163 0.153 -0.6741 0.7326 0.0937 27 Cd(111 Bbb -0.0009 0.099 0.035 0.033 -0.0663 -0.1865 0.9802 Bcc 0.0049 -0.557 -0.199 -0.186 0.7356 0.6546 0.1743 Baa -0.0043 0.493 0.176 0.165 0.9173 0.3932 -0.0621 28 Cd(111 Bbb -0.0011 0.121 0.043 0.040 -0.0166 0.1936 0.9809 Bcc 0.0054 -0.614 -0.219 -0.205 -0.3978 0.8988 -0.1842 Baa -0.0003 0.032 0.011 0.011 0.1864 0.9823 0.0176 29 Cd(111 Bbb -0.0002 0.023 0.008 0.008 0.3414 -0.0815 0.9364 Bcc 0.0005 -0.055 -0.019 -0.018 0.9212 -0.1686 -0.3506 Baa -0.0008 0.090 0.032 0.030 0.8081 -0.3230 -0.4925 30 Cd(111 Bbb -0.0004 0.050 0.018 0.017 0.5783 0.2761 0.7677 Bcc 0.0012 -0.140 -0.050 -0.047 0.1120 0.9052 -0.4099 Baa -0.0003 0.045 0.016 0.015 0.1978 0.9802 0.0034 31 Te(125 Bbb -0.0002 0.035 0.013 0.012 0.0770 -0.0190 0.9969 Bcc 0.0005 -0.081 -0.029 -0.027 0.9772 -0.1969 -0.0792 Baa -0.0010 0.163 0.058 0.054 0.9455 -0.1326 -0.2973 32 Te(125 Bbb -0.0008 0.131 0.047 0.044 0.3024 0.0193 0.9530 Bcc 0.0017 -0.294 -0.105 -0.098 0.1206 0.9910 -0.0584 Baa -0.0009 0.103 0.037 0.034 0.7163 0.1690 -0.6771 33 Cd(111 Bbb -0.0004 0.042 0.015 0.014 0.6650 -0.4594 0.5888 Bcc 0.0013 -0.145 -0.052 -0.048 0.2115 0.8720 0.4414 Baa -0.0010 0.165 0.059 0.055 0.9594 -0.2689 0.0857 34 Te(125 Bbb -0.0008 0.128 0.046 0.043 -0.1439 -0.2049 0.9682 Bcc 0.0017 -0.292 -0.104 -0.098 0.2428 0.9411 0.2352 --------------------------------------------------------------------------------- 1|1|UNPC-TULINO-SERVER1|FOpt|UB3LYP|LANL2DZ|C2H3Cd13O2S1Te13(2)|ADMINI STRATOR|22-Oct-2011|0||# opt b3lyp/lanl2dz geom=connectivity||MAAQD OP T||0,2|Cd,1.8248268023,1.3677327754,0.3890782341|S,0.9799825572,-0.365 8858846,-1.5976420621|Te,0.2806627487,-0.5002866371,6.4470127484|C,-0. 8062443476,0.0825846706,-2.1270893006|Cd,3.1157142755,-0.3851126587,5. 9198875936|C,-1.5497549342,-1.1571160217,-2.5446548757|Cd,-0.657654756 8,2.1267132462,5.7213911335|O,-2.1972950252,-1.8327323269,-1.455619884 3|Cd,-0.8729833416,-2.3881851784,4.5274713154|O,-1.6489234834,-1.63006 1742,-3.6746459093|Te,4.6372501894,0.8394631336,0.9486405604|Te,0.2357 319657,3.7870955905,0.7188784317|H,-1.3193838285,0.6019893604,-1.31609 01449|Te,0.2439038673,-1.0561507579,1.5123511384|H,-0.7200652175,0.739 5795387,-2.9949827819|Te,4.9960783126,1.8025565987,6.1455393921|H,-2.6 443336847,-2.6366004052,-1.8123195029|Te,4.8919755489,-2.4775709995,5. 0120655575|Cd,4.5805276639,-1.7925462265,2.1490406608|Cd,4.9148588511, 2.4989491545,3.2841940549|Te,-3.2378019468,2.8083892129,4.6113468023|T e,0.5974642909,4.7273693537,5.8917505523|Te,0.3072935523,-5.0151843798 ,3.9394748329|Te,-3.585252414,-2.4162586578,3.4005687367|Cd,1.51710009 22,4.7936207132,3.0939463778|Cd,-2.2483779465,2.8245061264,1.842088306 6|Cd,-2.6219288947,-1.163447993,0.890211743|Cd,1.1890443203,-3.8113710 012,1.4256431755|Cd,3.4148009653,4.1842625823,5.9421488825|Cd,3.155340 6448,-4.4990838323,3.9971123858|Te,4.3431230618,5.3415310906,3.3626118 882|Te,3.9413997146,-4.4221855125,1.0636066512|Cd,-4.2324407083,0.3879 904853,3.4497622736|Te,-4.2496389053,1.1764465421,0.5392210327||Versio n=IA32W-G09RevB.01|State=2-A|HF=-969.1417179|S2=0.75369|S2-1=0.|S2A=0. 75001|RMSD=6.183e-009|RMSF=7.990e-006|Dipole=-0.7563282,-0.5149035,0.1 34853|Quadrupole=0.3386149,2.3958687,-2.7344836,3.7673004,8.2597917,2. 7080449|PG=C01 [X(C2H3Cd13O2S1Te13)]||@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 3 days 10 hours 52 minutes 55.0 seconds. File lengths (MBytes): RWF= 171 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 22 09:55:42 2011.